CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100242 (262)

Formula C₂₉H₃₈N₄O₅

MW 522.64

InChIKey AMIRGLCCKTXFRY-VOIVQDFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.94

logP 5.5659

PSA 136.63

MR 149.695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.78306

PM7_Total_Energy_ev -6298.38937

PM7_Electronic_Energy_ev -63369.94043

PM7_Dipole_Debye 6.81208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 529.14

PM7_COSMO_Volue_cubic_ang 667.2

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.341448491277699

OPENEYE_Name (~{E},3~{R})-3-[[(3~{R})-5-methyl-3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]hexanoyl]amino]hex-4-enoic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(CC(=O)NC(C=CC)CC(=O)O)CC(C)C

Canonical_SMILES C/C=C/[C@@H](CC(=O)O)NC(=O)C[C@H](NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)CC(C)C

InChI 1/C29H38N4O5/c1-5-8-23(18-28(36)37)30-27(35)17-24(15-19(2)3)31-26(34)16-21-11-13-22(14-12-21)32-29(38)33-25-10-7-6-9-20(25)4/h5-14,19,23-24H,15-18H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)(H2,32,33,38)/f/h30-33,36H

InChI_3D 1S/C29H38N4O5/c1-5-8-23(18-28(36)37)30-27(35)17-24(15-19(2)3)31-26(34)16-21-11-13-22(14-12-21)32-29(38)33-25-10-7-6-9-20(25)4/h5-14,19,23-24H,15-18H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)(H2,32,33,38)/b8-5+/t23-,24+/m0/s1

AuxInfo 1/1/N:20,21,22,19,13,1,2,14,3,6,4,5,7,8,26,23,24,25,28,10,9,11,27,29,12,15,16,17,18,32,33,30,31,34,35,36,38,37/E:(2,3)(11,12)(13,14)(36,37)/F:20,21,22,19,13,1,2,14,3,6,4,5,7,8,26,23,24,25,28,10,9,11,27,29,12,15,16,17,18,32,33,30,31,34,35,38,36,37/E:(2,3)(11,12)(13,14)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;w13;;;;;s10;s13;;;s9s15;s16;s17;;s14s25;s21s22s26;s24s26;s11s18;s12s18;s16s27;s15s29;d15;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;-3.4731,6.0156,0;.8675,1.5027,0;-1.7321,5.0104,0;0,2.0104,0;-10.4013,9.7477,0;-9.9013,8.8816,0;-5.2052,7.0156,0;-8.6693,8.0156,0;-11.4013,6.2835,0;-.866,3.5104,0;2.3856,2.3732,0;-9.9013,10.6137,0;-7.0712,4.7835,0;-8.4372,4.4175,0;-4.3391,6.5156,0;-7.8032,7.5156,0;-10.9013,7.1496,0;-7.4372,6.1496,0;-10.4013,8.0156,0;-7.9372,5.2835,0;-6.9372,7.0156,0;-.866,4.5104,0;0,3.0104,0;-9.5353,7.5156,0;-6.0712,6.5156,0;-5.2052,8.0156,0;-8.6693,9.0156,0;-12.4013,6.2835,0;-1.7321,3.0104,0;-10.9013,5.4175,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;-10.9013,9.7477,0;-9.4013,8.8816,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-9.4683,10.3637,0;-10.3343,10.8637,0;-9.6513,11.0467,0;-7.3212,4.3505,0;-6.8212,5.2166,0;-6.6382,4.5335,0;-8.0042,4.1675,0;-8.8702,4.6675,0;-8.6872,3.9845,0;-4.5891,6.0826,0;-4.0891,6.9486,0;-7.5532,7.9486,0;-8.0532,7.0826,0;-11.3343,7.3996,0;-10.4683,6.8996,0;-7.8702,6.3996,0;-7.0042,5.8996,0;-10.8343,8.2656,0;-8.3702,5.5335,0;-6.6872,7.4486,0;-.433,4.7604,0;.433,3.2604,0;-9.5353,7.0156,0;-6.0712,6.0156,0;-11.1513,4.9845,0;

Duplicates CHEMBL100242

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100242.sdf

Formula	C₂₉H₃₈N₄O₅
MW	522.64
InChIKey	AMIRGLCCKTXFRY-VOIVQDFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.94
logP	5.5659
PSA	136.63
MR	149.695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.78306
PM7_Total_Energy_ev	-6298.38937
PM7_Electronic_Energy_ev	-63369.94043
PM7_Dipole_Debye	6.81208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	529.14
PM7_COSMO_Volue_cubic_ang	667.2
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.341448491277699
OPENEYE_Name	(~{E},3~{R})-3-[[(3~{R})-5-methyl-3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]hexanoyl]amino]hex-4-enoic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(CC(=O)NC(C=CC)CC(=O)O)CC(C)C
Canonical_SMILES	C/C=C/[C@@H](CC(=O)O)NC(=O)C[C@H](NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)CC(C)C
InChI	1/C29H38N4O5/c1-5-8-23(18-28(36)37)30-27(35)17-24(15-19(2)3)31-26(34)16-21-11-13-22(14-12-21)32-29(38)33-25-10-7-6-9-20(25)4/h5-14,19,23-24H,15-18H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)(H2,32,33,38)/f/h30-33,36H
InChI_3D	1S/C29H38N4O5/c1-5-8-23(18-28(36)37)30-27(35)17-24(15-19(2)3)31-26(34)16-21-11-13-22(14-12-21)32-29(38)33-25-10-7-6-9-20(25)4/h5-14,19,23-24H,15-18H2,1-4H3,(H,30,35)(H,31,34)(H,36,37)(H2,32,33,38)/b8-5+/t23-,24+/m0/s1
AuxInfo	1/1/N:20,21,22,19,13,1,2,14,3,6,4,5,7,8,26,23,24,25,28,10,9,11,27,29,12,15,16,17,18,32,33,30,31,34,35,36,38,37/E:(2,3)(11,12)(13,14)(36,37)/F:20,21,22,19,13,1,2,14,3,6,4,5,7,8,26,23,24,25,28,10,9,11,27,29,12,15,16,17,18,32,33,30,31,34,35,38,36,37/E:(2,3)(11,12)(13,14)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;w13;;;;;s10;s13;;;s9s15;s16;s17;;s14s25;s21s22s26;s24s26;s11s18;s12s18;s16s27;s15s29;d15;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;-3.4731,6.0156,0;.8675,1.5027,0;-1.7321,5.0104,0;0,2.0104,0;-10.4013,9.7477,0;-9.9013,8.8816,0;-5.2052,7.0156,0;-8.6693,8.0156,0;-11.4013,6.2835,0;-.866,3.5104,0;2.3856,2.3732,0;-9.9013,10.6137,0;-7.0712,4.7835,0;-8.4372,4.4175,0;-4.3391,6.5156,0;-7.8032,7.5156,0;-10.9013,7.1496,0;-7.4372,6.1496,0;-10.4013,8.0156,0;-7.9372,5.2835,0;-6.9372,7.0156,0;-.866,4.5104,0;0,3.0104,0;-9.5353,7.5156,0;-6.0712,6.5156,0;-5.2052,8.0156,0;-8.6693,9.0156,0;-12.4013,6.2835,0;-1.7321,3.0104,0;-10.9013,5.4175,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;-10.9013,9.7477,0;-9.4013,8.8816,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-9.4683,10.3637,0;-10.3343,10.8637,0;-9.6513,11.0467,0;-7.3212,4.3505,0;-6.8212,5.2166,0;-6.6382,4.5335,0;-8.0042,4.1675,0;-8.8702,4.6675,0;-8.6872,3.9845,0;-4.5891,6.0826,0;-4.0891,6.9486,0;-7.5532,7.9486,0;-8.0532,7.0826,0;-11.3343,7.3996,0;-10.4683,6.8996,0;-7.8702,6.3996,0;-7.0042,5.8996,0;-10.8343,8.2656,0;-8.3702,5.5335,0;-6.6872,7.4486,0;-.433,4.7604,0;.433,3.2604,0;-9.5353,7.0156,0;-6.0712,6.0156,0;-11.1513,4.9845,0;
Duplicates	CHEMBL100242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100242.sdf