CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190694 (104611)

Formula C₅₀H₇₆N₁₄O₁₁

MW 1049.24

InChIKey ADYNSUPPHKMQGI-XCCSBNLMNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 152

Number_Heavy_Atoms 75

Number_Rings 4

Number_Bonds 155

Rotat_Bonds 40

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 25

HB_Donor 12

HB_Acceptor 11

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -3.23

logP 0.4154

PSA 428.95

MR 284.136

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.41989

PM7_Total_Energy_ev -13013.93661

PM7_Electronic_Energy_ev -214770.30608

PM7_Dipole_Debye 15.10939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.062

PM7_LUMO_Energy_ev -4.319

PM7_COSMO_Area_square_ang 777.53

PM7_COSMO_Volue_cubic_ang 1280.78

PM7_Electron_Affinity_ev 4.319

PM7_Ionization_Energy_ev 13.062

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -8.6905

PM7_Electronigativity_ev 8.6905

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 8.638315252201762

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-6-azaniumyl-hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])Cc2ccccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C4CCCN4C(=O)C(CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2])N)[NH3+]

InChI 1/C50H74N14O11/c51-24-8-7-17-35(60-46(71)38-18-10-26-63(38)47(72)32(52)16-9-25-57-50(55)56)48(73)64-27-11-19-39(64)45(70)59-34(21-23-41(54)66)42(67)58-33(20-22-40(53)65)43(68)61-36(28-30-12-3-1-4-13-30)44(69)62-37(49(74)75)29-31-14-5-2-6-15-31/h1-6,12-15,32-39H,7-11,16-29,51-52H2,(H2,53,65)(H2,54,66)(H,58,67)(H,59,70)(H,60,71)(H,61,68)(H,62,69)(H,74,75)(H4,55,56,57)/p+2/fC50H76N14O11/h51-52,57-62H,53-56H2/q+2

InChI_3D 1S/C50H75N14O11/c51-24-8-7-17-35(60-46(71)38-18-10-26-63(38)47(72)32(52)16-9-25-57-50(55)56)48(73)64-27-11-19-39(64)45(70)59-34(21-23-41(54)66)42(67)58-33(20-22-40(53)65)43(68)61-36(28-30-12-3-1-4-13-30)44(69)62-37(49(74)75)29-31-14-5-2-6-15-31/h1-6,12-15,32-39,57H,7-11,16-29,51-52,55-56H2,(H2,53,65)(H2,54,66)(H,58,67)(H,59,70)(H,60,71)(H,61,68)(H,62,69)(H,74,75)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,38,40,39,24,25,7,8,9,10,42,41,26,27,37,36,35,34,44,43,29,28,32,33,11,12,46,48,47,45,49,50,30,31,18,17,19,20,21,14,13,16,15,22,23,63,64,54,53,55,62,61,58,57,56,59,60,52,51,71,70,72,73,74,67,66,69,68,65,75/E:(3,4)(5,6)(12,13)(14,15)(55,56)(74,75)/F:m/E:m/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+N+N+O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s24;s25;s25;s24;s13s26;s14s27;s11;s12;s17;s18;s34;s35;;;s38;s38;s39;s39;s40;s15s41;s16s42;s19s36;s20s37;s21s32;s22s33;s15s28s31;s16s29s30;s17;s18;s23;s13s45;s14s47;s19s48;s20s49;s21s50;s23s43;d23;s44;s46;s22;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s53;s53;s54;s54;s55;s55;s56;s57;s58;s59;s60;s61;s62;s62;s63;s63;s63;s64;s64;s64;/rC:9.5805,-7.8683,0;2.0905,-11.0409,0;9.587,-6.8683,0;8.714,-8.3676,0;3.0905,-11.0474,0;1.5911,-10.1744,0;8.7183,-6.3625,0;7.8453,-7.8618,0;3.5963,-10.1787,0;2.0969,-9.3057,0;7.8431,-6.8567,0;3.1021,-9.3035,0;2.1899,2.4664,0;4.1347,-.379,0;2.8224,1.0997,0;.4993,2.5426,0;8.2351,.24,0;8.3545,-3.7246,0;6.1284,-2.1184,0;5.2542,-4.3472,0;5.6115,-6.7146,0;3.2442,-7.0719,0;2.6272,6.51,0;;2.3158,-2.1916,0;1.0015,0,0;3.3173,-2.1942,0;2.0117,-1.239,0;-.3065,.9518,0;1.3133,.9518,0;3.6315,-1.2432,0;6.9789,-6.3535,0;3.6052,-8.4393,0;7.3672,-.2568,0;7.4867,-4.2214,0;6.4994,-.7537,0;6.9899,-3.3536,0;5.4221,2.5969,0;.6298,4.7749,0;6.2887,3.096,0;4.5555,2.0979,0;.1312,3.9081,0;1.1285,5.6416,0;7.1552,3.5951,0;3.689,1.5988,0;-.3675,3.0413,0;5.6315,-1.2505,0;6.122,-3.8504,0;6.1147,-5.8504,0;4.1084,-7.5751,0;2.8206,-.6503,0;.5008,1.5426,0;8.2387,1.24,0;9.2187,-4.2277,0;3.1259,7.3767,0;3.1899,2.4653,0;5.1347,-.3827,0;5.6252,-2.9825,0;5.2505,-5.3472,0;4.6115,-6.7109,0;1.6272,6.5084,0;3.1285,5.6447,0;8.0218,4.0942,0;-1.2343,3.54,0;3.2478,-6.0719,0;1.6908,3.333,0;3.6379,.4888,0;1.9569,1.6006,0;1.3645,3.0439,0;9.0993,-.2632,0;8.3582,-2.7246,0;7.1283,-2.122,0;4.39,-3.8441,0;6.1084,-7.5824,0;2.3763,-7.5688,0;10.0126,-8.1198,0;1.8389,-11.473,0;10.0213,-6.6205,0;8.7129,-8.8676,0;3.3383,-11.4817,0;1.0911,-10.1733,0;8.7216,-5.8625,0;7.4122,-8.1115,0;4.0963,-10.182,0;1.8472,-8.8726,0;.0518,-.4973,0;-.4893,-.1031,0;2.3663,-2.689,0;1.8263,-2.2934,0;1.4904,-.1047,0;.9488,-.4972,0;3.8059,-2.3002,0;3.2633,-2.6913,0;1.5543,-1.4409,0;1.7622,-.8057,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.0874,-1.4485,0;7.2305,-5.9214,0;6.7273,-6.7856,0;4.0373,-8.6909,0;3.1731,-8.1877,0;7.1188,.1771,0;7.6156,-.6908,0;7.0528,-4.4698,0;7.7351,-4.6553,0;6.7478,-1.1876,0;6.251,-.3198,0;7.4238,-3.1051,0;6.7415,-2.9196,0;5.6716,2.1637,0;5.1726,3.0302,0;1.0632,4.5255,0;.1964,5.0242,0;6.0391,3.5293,0;6.5382,2.6627,0;4.8051,1.6646,0;4.306,2.5311,0;-.3022,4.1574,0;.5646,3.6587,0;1.5619,5.3923,0;.6951,5.891,0;6.9057,4.0284,0;7.4048,3.1618,0;3.9385,1.1655,0;-.6169,2.6079,0;5.1976,-1.4989,0;6.3704,-4.2843,0;6.3663,-5.4183,0;4.5405,-7.8267,0;7.8066,1.4916,0;8.6726,1.4884,0;9.2169,-4.7277,0;9.6527,-3.9793,0;3.6259,7.3775,0;2.8752,7.8094,0;3.4404,2.8981,0;5.3863,.0494,0;5.1252,-2.9807,0;4.8166,-5.5956,0;4.3631,-6.277,0;1.3765,6.9411,0;2.8792,5.2113,0;3.6285,5.6455,0;7.7722,4.5275,0;8.2713,3.6609,0;8.4551,4.3437,0;-.985,3.9733,0;-1.4836,3.1066,0;-1.6677,3.7893,0;

Duplicates ChEBI190694

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190694.sdf

Formula	C₅₀H₇₆N₁₄O₁₁
MW	1049.24
InChIKey	ADYNSUPPHKMQGI-XCCSBNLMNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	152
Number_Heavy_Atoms	75
Number_Rings	4
Number_Bonds	155
Rotat_Bonds	40
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	25
HB_Donor	12
HB_Acceptor	11
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-3.23
logP	0.4154
PSA	428.95
MR	284.136
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.41989
PM7_Total_Energy_ev	-13013.93661
PM7_Electronic_Energy_ev	-214770.30608
PM7_Dipole_Debye	15.10939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.062
PM7_LUMO_Energy_ev	-4.319
PM7_COSMO_Area_square_ang	777.53
PM7_COSMO_Volue_cubic_ang	1280.78
PM7_Electron_Affinity_ev	4.319
PM7_Ionization_Energy_ev	13.062
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-8.6905
PM7_Electronigativity_ev	8.6905
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	8.638315252201762
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-amino-2-[[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-6-azaniumyl-hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])Cc2ccccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C4CCCN4C(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
InChI	1/C50H74N14O11/c51-24-8-7-17-35(60-46(71)38-18-10-26-63(38)47(72)32(52)16-9-25-57-50(55)56)48(73)64-27-11-19-39(64)45(70)59-34(21-23-41(54)66)42(67)58-33(20-22-40(53)65)43(68)61-36(28-30-12-3-1-4-13-30)44(69)62-37(49(74)75)29-31-14-5-2-6-15-31/h1-6,12-15,32-39H,7-11,16-29,51-52H2,(H2,53,65)(H2,54,66)(H,58,67)(H,59,70)(H,60,71)(H,61,68)(H,62,69)(H,74,75)(H4,55,56,57)/p+2/fC50H76N14O11/h51-52,57-62H,53-56H2/q+2
InChI_3D	1S/C50H75N14O11/c51-24-8-7-17-35(60-46(71)38-18-10-26-63(38)47(72)32(52)16-9-25-57-50(55)56)48(73)64-27-11-19-39(64)45(70)59-34(21-23-41(54)66)42(67)58-33(20-22-40(53)65)43(68)61-36(28-30-12-3-1-4-13-30)44(69)62-37(49(74)75)29-31-14-5-2-6-15-31/h1-6,12-15,32-39,57H,7-11,16-29,51-52,55-56H2,(H2,53,65)(H2,54,66)(H,58,67)(H,59,70)(H,60,71)(H,61,68)(H,62,69)(H,74,75)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,38,40,39,24,25,7,8,9,10,42,41,26,27,37,36,35,34,44,43,29,28,32,33,11,12,46,48,47,45,49,50,30,31,18,17,19,20,21,14,13,16,15,22,23,63,64,54,53,55,62,61,58,57,56,59,60,52,51,71,70,72,73,74,67,66,69,68,65,75/E:(3,4)(5,6)(12,13)(14,15)(55,56)(74,75)/F:m/E:m/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNN+N+N+O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;;s24;s25;s25;s24;s13s26;s14s27;s11;s12;s17;s18;s34;s35;;;s38;s38;s39;s39;s40;s15s41;s16s42;s19s36;s20s37;s21s32;s22s33;s15s28s31;s16s29s30;s17;s18;s23;s13s45;s14s47;s19s48;s20s49;s21s50;s23s43;d23;s44;s46;s22;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s53;s53;s54;s54;s55;s55;s56;s57;s58;s59;s60;s61;s62;s62;s63;s63;s63;s64;s64;s64;/rC:9.5805,-7.8683,0;2.0905,-11.0409,0;9.587,-6.8683,0;8.714,-8.3676,0;3.0905,-11.0474,0;1.5911,-10.1744,0;8.7183,-6.3625,0;7.8453,-7.8618,0;3.5963,-10.1787,0;2.0969,-9.3057,0;7.8431,-6.8567,0;3.1021,-9.3035,0;2.1899,2.4664,0;4.1347,-.379,0;2.8224,1.0997,0;.4993,2.5426,0;8.2351,.24,0;8.3545,-3.7246,0;6.1284,-2.1184,0;5.2542,-4.3472,0;5.6115,-6.7146,0;3.2442,-7.0719,0;2.6272,6.51,0;;2.3158,-2.1916,0;1.0015,0,0;3.3173,-2.1942,0;2.0117,-1.239,0;-.3065,.9518,0;1.3133,.9518,0;3.6315,-1.2432,0;6.9789,-6.3535,0;3.6052,-8.4393,0;7.3672,-.2568,0;7.4867,-4.2214,0;6.4994,-.7537,0;6.9899,-3.3536,0;5.4221,2.5969,0;.6298,4.7749,0;6.2887,3.096,0;4.5555,2.0979,0;.1312,3.9081,0;1.1285,5.6416,0;7.1552,3.5951,0;3.689,1.5988,0;-.3675,3.0413,0;5.6315,-1.2505,0;6.122,-3.8504,0;6.1147,-5.8504,0;4.1084,-7.5751,0;2.8206,-.6503,0;.5008,1.5426,0;8.2387,1.24,0;9.2187,-4.2277,0;3.1259,7.3767,0;3.1899,2.4653,0;5.1347,-.3827,0;5.6252,-2.9825,0;5.2505,-5.3472,0;4.6115,-6.7109,0;1.6272,6.5084,0;3.1285,5.6447,0;8.0218,4.0942,0;-1.2343,3.54,0;3.2478,-6.0719,0;1.6908,3.333,0;3.6379,.4888,0;1.9569,1.6006,0;1.3645,3.0439,0;9.0993,-.2632,0;8.3582,-2.7246,0;7.1283,-2.122,0;4.39,-3.8441,0;6.1084,-7.5824,0;2.3763,-7.5688,0;10.0126,-8.1198,0;1.8389,-11.473,0;10.0213,-6.6205,0;8.7129,-8.8676,0;3.3383,-11.4817,0;1.0911,-10.1733,0;8.7216,-5.8625,0;7.4122,-8.1115,0;4.0963,-10.182,0;1.8472,-8.8726,0;.0518,-.4973,0;-.4893,-.1031,0;2.3663,-2.689,0;1.8263,-2.2934,0;1.4904,-.1047,0;.9488,-.4972,0;3.8059,-2.3002,0;3.2633,-2.6913,0;1.5543,-1.4409,0;1.7622,-.8057,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.0874,-1.4485,0;7.2305,-5.9214,0;6.7273,-6.7856,0;4.0373,-8.6909,0;3.1731,-8.1877,0;7.1188,.1771,0;7.6156,-.6908,0;7.0528,-4.4698,0;7.7351,-4.6553,0;6.7478,-1.1876,0;6.251,-.3198,0;7.4238,-3.1051,0;6.7415,-2.9196,0;5.6716,2.1637,0;5.1726,3.0302,0;1.0632,4.5255,0;.1964,5.0242,0;6.0391,3.5293,0;6.5382,2.6627,0;4.8051,1.6646,0;4.306,2.5311,0;-.3022,4.1574,0;.5646,3.6587,0;1.5619,5.3923,0;.6951,5.891,0;6.9057,4.0284,0;7.4048,3.1618,0;3.9385,1.1655,0;-.6169,2.6079,0;5.1976,-1.4989,0;6.3704,-4.2843,0;6.3663,-5.4183,0;4.5405,-7.8267,0;7.8066,1.4916,0;8.6726,1.4884,0;9.2169,-4.7277,0;9.6527,-3.9793,0;3.6259,7.3775,0;2.8752,7.8094,0;3.4404,2.8981,0;5.3863,.0494,0;5.1252,-2.9807,0;4.8166,-5.5956,0;4.3631,-6.277,0;1.3765,6.9411,0;2.8792,5.2113,0;3.6285,5.6455,0;7.7722,4.5275,0;8.2713,3.6609,0;8.4551,4.3437,0;-.985,3.9733,0;-1.4836,3.1066,0;-1.6677,3.7893,0;
Duplicates	ChEBI190694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190694.sdf