CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101469_p0 (1550)

Formula C₂₄H₃₅N₃O₆

MW 461.56

InChIKey CKNHXDLZEFXBNR-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP 3.3526

PSA 127.25

MR 131.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.43719

PM7_Total_Energy_ev -5752.41456

PM7_Electronic_Energy_ev -51992.74628

PM7_Dipole_Debye 5.32377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 499.66

PM7_COSMO_Volue_cubic_ang 583.73

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 2.677838818657367

OPENEYE_Name (4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxynonyl]amino]propanoyl]-2-oxo-imidazolidine-4-carboxylic acid

SMILES c1ccc(cc1)CN2C(=O)N(C(C2)C(=O)O)C(=O)C(C)NC(C(=O)O)CCCCCCCC

Canonical_SMILES CCCCCCCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C

InChI 1/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/t17-,19-,20-/m0/s1

AuxInfo 1/1/N:13,14,16,17,18,19,20,1,2,3,21,4,5,22,15,11,23,6,24,12,9,10,8,7,27,26,25,30,31,33,29,32,28/E:(9,10)(12,13)(29,30)(31,32)/F:13,14,16,17,18,19,20,1,2,3,21,4,5,22,15,11,23,6,24,12,9,10,8,7,27,26,25,30,33,31,32,29,28/E:(9,10)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8s11;;;s6;s13;s16;s17;s18;s19;s20;s21;s9s14;s10s22;s7s9s12;s7s11s15;s23s24;d7;d8;d9;d10;s8;s10;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s32;s33;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;-.1354,2.9077,0;;-.3065,.9519,0;-6.1399,5.8985,0;2.2297,3.5452,0;1.5883,-.8097,0;-5.1399,5.9,0;-4.1399,5.9015,0;-3.1399,5.9031,0;-2.1399,5.9046,0;-1.1399,5.9061,0;-.1399,5.9077,0;-.1384,4.9077,0;1.3644,3.0439,0;-.1369,3.9077,0;.5007,1.5426,0;1.0014,0,0;.8631,3.9092,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3676,3.0413,0;.7314,2.409,0;-2.0108,-.7533,0;-1.0006,2.4063,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-6.1392,5.3985,0;-6.1407,6.3985,0;-6.6399,5.8977,0;1.979,3.9779,0;2.4804,3.1126,0;2.6623,3.7959,0;1.1834,-1.1031,0;1.9931,-.5163,0;-5.1407,6.4,0;-5.1392,5.4,0;-4.1407,6.4015,0;-4.1392,5.4015,0;-3.1407,6.4031,0;-3.1392,5.4031,0;-2.1407,6.4046,0;-2.1392,5.4046,0;-1.1407,6.4061,0;-1.1392,5.4061,0;-.1407,6.4077,0;.3601,5.9084,0;-.6384,4.9069,0;.3616,4.9084,0;1.6151,2.6113,0;-.6369,3.9069,0;1.1124,4.3426,0;-2.4677,-.9564,0;-1.434,2.6557,0;

Duplicates CHEMBL101469_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p0.sdf

Formula	C₂₄H₃₅N₃O₆
MW	461.56
InChIKey	CKNHXDLZEFXBNR-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	3.3526
PSA	127.25
MR	131.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.43719
PM7_Total_Energy_ev	-5752.41456
PM7_Electronic_Energy_ev	-51992.74628
PM7_Dipole_Debye	5.32377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	499.66
PM7_COSMO_Volue_cubic_ang	583.73
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	2.677838818657367
OPENEYE_Name	(4~{S})-1-benzyl-3-[(2~{S})-2-[[(1~{S})-1-carboxynonyl]amino]propanoyl]-2-oxo-imidazolidine-4-carboxylic acid
SMILES	c1ccc(cc1)CN2C(=O)N(C(C2)C(=O)O)C(=O)C(C)NC(C(=O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@@H](CN(C1=O)Cc1ccccc1)C(=O)O)C
InChI	1/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/t17-,19-,20-/m0/s1
AuxInfo	1/1/N:13,14,16,17,18,19,20,1,2,3,21,4,5,22,15,11,23,6,24,12,9,10,8,7,27,26,25,30,31,33,29,32,28/E:(9,10)(12,13)(29,30)(31,32)/F:13,14,16,17,18,19,20,1,2,3,21,4,5,22,15,11,23,6,24,12,9,10,8,7,27,26,25,30,33,31,32,29,28/E:(9,10)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8s11;;;s6;s13;s16;s17;s18;s19;s20;s21;s9s14;s10s22;s7s9s12;s7s11s15;s23s24;d7;d8;d9;d10;s8;s10;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s32;s33;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;2.1751,-1.6194,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;-.1354,2.9077,0;;-.3065,.9519,0;-6.1399,5.8985,0;2.2297,3.5452,0;1.5883,-.8097,0;-5.1399,5.9,0;-4.1399,5.9015,0;-3.1399,5.9031,0;-2.1399,5.9046,0;-1.1399,5.9061,0;-.1399,5.9077,0;-.1384,4.9077,0;1.3644,3.0439,0;-.1369,3.9077,0;.5007,1.5426,0;1.0014,0,0;.8631,3.9092,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3676,3.0413,0;.7314,2.409,0;-2.0108,-.7533,0;-1.0006,2.4063,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-6.1392,5.3985,0;-6.1407,6.3985,0;-6.6399,5.8977,0;1.979,3.9779,0;2.4804,3.1126,0;2.6623,3.7959,0;1.1834,-1.1031,0;1.9931,-.5163,0;-5.1407,6.4,0;-5.1392,5.4,0;-4.1407,6.4015,0;-4.1392,5.4015,0;-3.1407,6.4031,0;-3.1392,5.4031,0;-2.1407,6.4046,0;-2.1392,5.4046,0;-1.1407,6.4061,0;-1.1392,5.4061,0;-.1407,6.4077,0;.3601,5.9084,0;-.6384,4.9069,0;.3616,4.9084,0;1.6151,2.6113,0;-.6369,3.9069,0;1.1124,4.3426,0;-2.4677,-.9564,0;-1.434,2.6557,0;
Duplicates	CHEMBL101469_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101469_p0.sdf