CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190695 (104612)

Formula C₄₁H₆₇N₁₃O₁₀

MW 902.06

InChIKey KPHDBQWTCKBKIL-XVEBPDPUNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 132

Number_Heavy_Atoms 64

Number_Rings 3

Number_Bonds 134

Rotat_Bonds 35

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 23

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -4.26

logP -0.703

PSA 399.85

MR 242.226

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.62816

PM7_Total_Energy_ev -11305.27836

PM7_Electronic_Energy_ev -163630.34941

PM7_Dipole_Debye 40.14611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.359

PM7_LUMO_Energy_ev -5.604

PM7_COSMO_Area_square_ang 749.29

PM7_COSMO_Volue_cubic_ang 1103.05

PM7_Electron_Affinity_ev 5.604

PM7_Ionization_Energy_ev 12.359

PM7_Energy_Gap_ev 6.755

PM7_Global_Hardness_ev 3.3775

PM7_Global_Softness_ev 0.29607698001480387

PM7_Chemical_Potential_ev -8.9815

PM7_Electronigativity_ev 8.9815

PM7_Back_Donation_Energy_ev -0.844375

PM7_Electrophilicity_ev 11.941871539600296

OPENEYE_Name (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-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=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)O)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2])N)[NH3+]

InChI 1/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)/p+2/fC41H67N13O10/h42-43,48-52H,44-47H2/q+2

InChI_3D 1S/C41H66N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31,48H,4-8,11-23,42-43,46-47H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)/p+2/t25-,26-,27-,28-,29-,30-,31-/m0/s1

AuxInfo 1/1/N:1,2,3,30,32,31,17,18,4,5,34,33,19,20,29,28,27,26,36,35,22,21,25,6,38,40,39,37,41,23,24,12,11,13,14,8,7,10,9,15,16,53,54,45,44,46,52,51,49,48,47,50,43,42,61,60,62,63,57,56,59,58,55,64/E:(2,3)(9,10)(46,47)(63,64)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+N+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s17;s18;s18;s17;s7s19;s8s20;s6;s11;s12;s26;s27;;;s30;s30;s31;s31;s32;s9s33;s10s34;s13s28;s14s29;s15s25;s9s21s24;s10s22s23;s11;s12;s16;s7s37;s8s39;s13s40;s14s41;s16s35;d16;s36;s38;s15;d7;d8;d9;d10;d11;d12;d13;d14;d15;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s52;s53;s53;s53;s54;s54;s54;/rC:9.9941,-6.0901,0;8.994,-6.0893,0;10.4997,-5.2273,0;8.4946,-5.217,0;10.0003,-4.355,0;8.9952,-4.3454,0;2.1899,2.4664,0;4.5121,.2691,0;2.8224,1.0997,0;.4993,2.5426,0;8.6124,.8881,0;4.4921,-5.1949,0;5.141,-1.0992,0;6.5047,-1.7382,0;8.8694,-2.1128,0;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;8.4984,-3.4775,0;7.7446,.3913,0;4.9953,-4.3307,0;6.8767,-.1055,0;5.4984,-3.4665,0;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;6.0089,-.6024,0;6.0016,-2.6023,0;8.0016,-2.6097,0;2.8206,-.6503,0;.5008,1.5426,0;8.6161,1.8881,0;3.4921,-5.1913,0;3.1259,7.3767,0;3.1899,2.4653,0;5.5121,.2655,0;5.1374,-2.0992,0;7.5047,-1.7418,0;1.6272,6.5084,0;3.1285,5.6447,0;8.0218,4.0942,0;-1.2343,3.54,0;8.8731,-1.1128,0;1.6908,3.333,0;4.0152,1.137,0;1.9569,1.6006,0;1.3645,3.0439,0;9.4766,.385,0;4.9889,-6.0628,0;4.2769,-.596,0;6.0079,-.8703,0;9.7336,-2.616,0;10.2425,-6.524,0;8.7431,-6.5218,0;10.9997,-5.2299,0;7.9946,-5.2166,0;10.2532,-3.9236,0;.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;8.0645,-3.7259,0;8.9323,-3.2291,0;7.4962,.8252,0;7.993,-.0426,0;5.4273,-4.5823,0;4.5632,-4.0791,0;7.1252,-.5395,0;6.6283,.3284,0;5.9305,-3.7181,0;5.0663,-3.215,0;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;6.2573,-1.0363,0;6.4337,-2.8539,0;7.5676,-2.8581,0;8.184,2.1397,0;9.05,2.1365,0;3.2437,-4.7573,0;3.2405,-5.6234,0;3.6259,7.3775,0;2.8752,7.8094,0;3.4404,2.8981,0;5.7636,.6976,0;4.7035,-2.3476,0;7.7563,-1.3097,0;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 ChEBI190695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190695.sdf

Formula	C₄₁H₆₇N₁₃O₁₀
MW	902.06
InChIKey	KPHDBQWTCKBKIL-XVEBPDPUNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	132
Number_Heavy_Atoms	64
Number_Rings	3
Number_Bonds	134
Rotat_Bonds	35
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	23
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-4.26
logP	-0.703
PSA	399.85
MR	242.226
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.62816
PM7_Total_Energy_ev	-11305.27836
PM7_Electronic_Energy_ev	-163630.34941
PM7_Dipole_Debye	40.14611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.359
PM7_LUMO_Energy_ev	-5.604
PM7_COSMO_Area_square_ang	749.29
PM7_COSMO_Volue_cubic_ang	1103.05
PM7_Electron_Affinity_ev	5.604
PM7_Ionization_Energy_ev	12.359
PM7_Energy_Gap_ev	6.755
PM7_Global_Hardness_ev	3.3775
PM7_Global_Softness_ev	0.29607698001480387
PM7_Chemical_Potential_ev	-8.9815
PM7_Electronigativity_ev	8.9815
PM7_Back_Donation_Energy_ev	-0.844375
PM7_Electrophilicity_ev	11.941871539600296
OPENEYE_Name	(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-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C3CCCN3C(=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)O)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
InChI	1/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)/p+2/fC41H67N13O10/h42-43,48-52H,44-47H2/q+2
InChI_3D	1S/C41H66N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31,48H,4-8,11-23,42-43,46-47H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)/p+2/t25-,26-,27-,28-,29-,30-,31-/m0/s1
AuxInfo	1/1/N:1,2,3,30,32,31,17,18,4,5,34,33,19,20,29,28,27,26,36,35,22,21,25,6,38,40,39,37,41,23,24,12,11,13,14,8,7,10,9,15,16,53,54,45,44,46,52,51,49,48,47,50,43,42,61,60,62,63,57,56,59,58,55,64/E:(2,3)(9,10)(46,47)(63,64)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+N+N+O-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s17;s18;s18;s17;s7s19;s8s20;s6;s11;s12;s26;s27;;;s30;s30;s31;s31;s32;s9s33;s10s34;s13s28;s14s29;s15s25;s9s21s24;s10s22s23;s11;s12;s16;s7s37;s8s39;s13s40;s14s41;s16s35;d16;s36;s38;s15;d7;d8;d9;d10;d11;d12;d13;d14;d15;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s52;s53;s53;s53;s54;s54;s54;/rC:9.9941,-6.0901,0;8.994,-6.0893,0;10.4997,-5.2273,0;8.4946,-5.217,0;10.0003,-4.355,0;8.9952,-4.3454,0;2.1899,2.4664,0;4.5121,.2691,0;2.8224,1.0997,0;.4993,2.5426,0;8.6124,.8881,0;4.4921,-5.1949,0;5.141,-1.0992,0;6.5047,-1.7382,0;8.8694,-2.1128,0;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;8.4984,-3.4775,0;7.7446,.3913,0;4.9953,-4.3307,0;6.8767,-.1055,0;5.4984,-3.4665,0;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;6.0089,-.6024,0;6.0016,-2.6023,0;8.0016,-2.6097,0;2.8206,-.6503,0;.5008,1.5426,0;8.6161,1.8881,0;3.4921,-5.1913,0;3.1259,7.3767,0;3.1899,2.4653,0;5.5121,.2655,0;5.1374,-2.0992,0;7.5047,-1.7418,0;1.6272,6.5084,0;3.1285,5.6447,0;8.0218,4.0942,0;-1.2343,3.54,0;8.8731,-1.1128,0;1.6908,3.333,0;4.0152,1.137,0;1.9569,1.6006,0;1.3645,3.0439,0;9.4766,.385,0;4.9889,-6.0628,0;4.2769,-.596,0;6.0079,-.8703,0;9.7336,-2.616,0;10.2425,-6.524,0;8.7431,-6.5218,0;10.9997,-5.2299,0;7.9946,-5.2166,0;10.2532,-3.9236,0;.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;8.0645,-3.7259,0;8.9323,-3.2291,0;7.4962,.8252,0;7.993,-.0426,0;5.4273,-4.5823,0;4.5632,-4.0791,0;7.1252,-.5395,0;6.6283,.3284,0;5.9305,-3.7181,0;5.0663,-3.215,0;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;6.2573,-1.0363,0;6.4337,-2.8539,0;7.5676,-2.8581,0;8.184,2.1397,0;9.05,2.1365,0;3.2437,-4.7573,0;3.2405,-5.6234,0;3.6259,7.3775,0;2.8752,7.8094,0;3.4404,2.8981,0;5.7636,.6976,0;4.7035,-2.3476,0;7.7563,-1.3097,0;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	ChEBI190695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190695.sdf