CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190696 (104613)

Formula C₃₂H₅₈N₁₂O₉

MW 754.89

InChIKey UFTDINHLCHPVEW-LHAWBOLNNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 112

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 113

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 21

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -5.29

logP -1.8214

PSA 370.75

MR 200.316

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.1379

PM7_Total_Energy_ev -9596.30648

PM7_Electronic_Energy_ev -127911.54883

PM7_Dipole_Debye 15.50614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.193

PM7_LUMO_Energy_ev -4.583

PM7_COSMO_Area_square_ang 623.71

PM7_COSMO_Volue_cubic_ang 903.89

PM7_Electron_Affinity_ev 4.583

PM7_Ionization_Energy_ev 13.193

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -8.888

PM7_Electronigativity_ev 8.888

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 9.174976074332172

OPENEYE_Name (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-pentanoate

SMILES C(=O)(C1CCCN1C(=O)C(CCCNC(=[NH2+])N)[NH3+])NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)N)CCC(=O)N)CCCC[NH3+]

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

InChI 1/C32H56N12O9/c33-14-2-1-7-20(41-28(49)22-8-4-16-43(22)29(50)18(34)6-3-15-39-32(37)38)30(51)44-17-5-9-23(44)27(48)40-19(10-12-24(35)45)26(47)42-21(31(52)53)11-13-25(36)46/h18-23H,1-17,33-34H2,(H2,35,45)(H2,36,46)(H,40,48)(H,41,49)(H,42,47)(H,52,53)(H4,37,38,39)/p+2/fC32H58N12O9/h33-34,39-42H,35-38H2/q+2

InChI_3D 1S/C32H57N12O9/c33-14-2-1-7-20(41-28(49)22-8-4-16-43(22)29(50)18(34)6-3-15-39-32(37)38)30(51)44-17-5-9-23(44)27(48)40-19(10-12-24(35)45)26(47)42-21(31(52)53)11-13-25(36)46/h18-23,39H,1-17,33-34,37-38H2,(H2,35,45)(H2,36,46)(H,40,48)(H,41,49)(H,42,47)(H,52,53)/p+2/t18-,19-,20-,21-,22-,23-/m0/s1

AuxInfo 1/1/N:22,24,23,10,11,26,25,12,13,20,21,18,19,28,27,15,14,30,31,29,32,16,17,5,6,7,2,1,4,3,8,9,43,44,35,36,37,42,41,39,38,40,34,33,50,51,52,47,46,49,48,45,53/E:(37,38)(52,53)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+N+N+O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s11;s10;s1s12;s2s13;s5;s6;s18;s19;;;s22;s22;s23;s23;s24;s3s25;s4s26;s7s20;s8s21;s3s14s17;s4s15s16;s5;s6;s9;s1s29;s2s31;s7s32;s9s27;d9;s28;s30;s8;d1;d2;d3;d4;d5;d6;d7;d8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s42;s43;s43;s43;s44;s44;s44;/rC:2.1899,2.4664,0;4.5121,.2691,0;2.8224,1.0997,0;.4993,2.5426,0;8.6124,.8881,0;8.5942,-4.1118,0;5.141,-1.0992,0;5.4984,-3.4665,0;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;7.7446,.3913,0;7.73,-3.6087,0;6.8767,-.1055,0;6.8658,-3.1055,0;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;2.8206,-.6503,0;.5008,1.5426,0;8.6161,1.8881,0;8.5905,-5.1118,0;3.1259,7.3767,0;3.1899,2.4653,0;5.5121,.2655,0;5.1374,-2.0992,0;1.6272,6.5084,0;3.1285,5.6447,0;8.0218,4.0942,0;-1.2343,3.54,0;4.4984,-3.4629,0;1.6908,3.333,0;4.0152,1.137,0;1.9569,1.6006,0;1.3645,3.0439,0;9.4766,.385,0;9.462,-3.615,0;4.2769,-.596,0;5.9952,-4.3344,0;.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;7.4962,.8252,0;7.993,-.0426,0;7.9815,-3.1766,0;7.4784,-4.0408,0;7.1252,-.5395,0;6.6283,.3284,0;7.1174,-2.6734,0;6.6142,-3.5376,0;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;6.2532,-2.1703,0;8.184,2.1397,0;9.05,2.1365,0;8.1566,-5.3602,0;9.0226,-5.3634,0;3.6259,7.3775,0;2.8752,7.8094,0;3.4404,2.8981,0;5.7636,.6976,0;4.7035,-2.3476,0;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 ChEBI190696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190696.sdf

Formula	C₃₂H₅₈N₁₂O₉
MW	754.89
InChIKey	UFTDINHLCHPVEW-LHAWBOLNNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	112
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	113
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	21
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-5.29
logP	-1.8214
PSA	370.75
MR	200.316
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.1379
PM7_Total_Energy_ev	-9596.30648
PM7_Electronic_Energy_ev	-127911.54883
PM7_Dipole_Debye	15.50614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.193
PM7_LUMO_Energy_ev	-4.583
PM7_COSMO_Area_square_ang	623.71
PM7_COSMO_Volue_cubic_ang	903.89
PM7_Electron_Affinity_ev	4.583
PM7_Ionization_Energy_ev	13.193
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-8.888
PM7_Electronigativity_ev	8.888
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	9.174976074332172
OPENEYE_Name	(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-pentanoate
SMILES	C(=O)(C1CCCN1C(=O)C(CCCNC(=[NH2+])N)[NH3+])NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)N)CCC(=O)N)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
InChI	1/C32H56N12O9/c33-14-2-1-7-20(41-28(49)22-8-4-16-43(22)29(50)18(34)6-3-15-39-32(37)38)30(51)44-17-5-9-23(44)27(48)40-19(10-12-24(35)45)26(47)42-21(31(52)53)11-13-25(36)46/h18-23H,1-17,33-34H2,(H2,35,45)(H2,36,46)(H,40,48)(H,41,49)(H,42,47)(H,52,53)(H4,37,38,39)/p+2/fC32H58N12O9/h33-34,39-42H,35-38H2/q+2
InChI_3D	1S/C32H57N12O9/c33-14-2-1-7-20(41-28(49)22-8-4-16-43(22)29(50)18(34)6-3-15-39-32(37)38)30(51)44-17-5-9-23(44)27(48)40-19(10-12-24(35)45)26(47)42-21(31(52)53)11-13-25(36)46/h18-23,39H,1-17,33-34,37-38H2,(H2,35,45)(H2,36,46)(H,40,48)(H,41,49)(H,42,47)(H,52,53)/p+2/t18-,19-,20-,21-,22-,23-/m0/s1
AuxInfo	1/1/N:22,24,23,10,11,26,25,12,13,20,21,18,19,28,27,15,14,30,31,29,32,16,17,5,6,7,2,1,4,3,8,9,43,44,35,36,37,42,41,39,38,40,34,33,50,51,52,47,46,49,48,45,53/E:(37,38)(52,53)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+N+N+O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s11;s10;s1s12;s2s13;s5;s6;s18;s19;;;s22;s22;s23;s23;s24;s3s25;s4s26;s7s20;s8s21;s3s14s17;s4s15s16;s5;s6;s9;s1s29;s2s31;s7s32;s9s27;d9;s28;s30;s8;d1;d2;d3;d4;d5;d6;d7;d8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s42;s43;s43;s43;s44;s44;s44;/rC:2.1899,2.4664,0;4.5121,.2691,0;2.8224,1.0997,0;.4993,2.5426,0;8.6124,.8881,0;8.5942,-4.1118,0;5.141,-1.0992,0;5.4984,-3.4665,0;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;7.7446,.3913,0;7.73,-3.6087,0;6.8767,-.1055,0;6.8658,-3.1055,0;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;2.8206,-.6503,0;.5008,1.5426,0;8.6161,1.8881,0;8.5905,-5.1118,0;3.1259,7.3767,0;3.1899,2.4653,0;5.5121,.2655,0;5.1374,-2.0992,0;1.6272,6.5084,0;3.1285,5.6447,0;8.0218,4.0942,0;-1.2343,3.54,0;4.4984,-3.4629,0;1.6908,3.333,0;4.0152,1.137,0;1.9569,1.6006,0;1.3645,3.0439,0;9.4766,.385,0;9.462,-3.615,0;4.2769,-.596,0;5.9952,-4.3344,0;.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;7.4962,.8252,0;7.993,-.0426,0;7.9815,-3.1766,0;7.4784,-4.0408,0;7.1252,-.5395,0;6.6283,.3284,0;7.1174,-2.6734,0;6.6142,-3.5376,0;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;6.2532,-2.1703,0;8.184,2.1397,0;9.05,2.1365,0;8.1566,-5.3602,0;9.0226,-5.3634,0;3.6259,7.3775,0;2.8752,7.8094,0;3.4404,2.8981,0;5.7636,.6976,0;4.7035,-2.3476,0;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	ChEBI190696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190696.sdf