CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103539_s0 (3643)

Formula C₂₆H₂₇N₃O₄

MW 445.52

InChIKey MIJPMFDJDTXPFB-KKRNVPQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.6174

PSA 107.53

MR 130.088

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.25584

PM7_Total_Energy_ev -5299.104

PM7_Electronic_Energy_ev -44287.9112

PM7_Dipole_Debye 7.35203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 480.23

PM7_COSMO_Volue_cubic_ang 543.01

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.4838599386937044

OPENEYE_Name (3~{R})-3-[3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]phenyl]butanoic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cccc(c3)C(C)CC(=O)O

Canonical_SMILES O=C(Nc1cccc(c1)[C@@H](CC(=O)O)C)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C26H27N3O4/c1-17-6-3-4-9-23(17)29-26(33)28-21-12-10-19(11-13-21)15-24(30)27-22-8-5-7-20(16-22)18(2)14-25(31)32/h3-13,16,18H,14-15H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/f/h27-29,31H

InChI_3D 1S/C26H27N3O4/c1-17-6-3-4-9-23(17)29-26(33)28-21-12-10-19(11-13-21)15-24(30)27-22-8-5-7-20(16-22)18(2)14-25(31)32/h3-13,16,18H,14-15H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t18-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,9,8,6,7,10,11,25,24,12,15,26,13,14,16,17,18,19,20,21,27,28,29,30,31,33,32/E:(10,11)(12,13)(31,32)/F:22,23,1,2,3,4,5,9,8,6,7,10,11,25,24,12,15,26,13,14,16,17,18,19,20,21,27,28,29,30,33,31,32/E:(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;s6d7;s5d12;d4;s10d11;d9s12;d8s15;;;;s15;;s13s19;s20;s14s23s25;s17s19;s16s21;s18s21;d19;d20;d21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;/rC:;-.8675,.4975,0;-7.8137,8.5233,0;.8675,.4975,0;-8.6783,8.0208,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;-6.9431,8.0207,0;-1.738,6.0155,0;-2.6055,4.513,0;-7.8106,6.5182,0;-3.4731,6.0156,0;-8.6812,7.0208,0;.8675,1.5027,0;-1.7321,5.0104,0;-6.9372,7.0156,0;0,2.0104,0;-5.2052,7.0156,0;-11.1955,7.8815,0;-.866,3.5104,0;2.3856,2.3732,0;-9.6992,5.2812,0;-4.3391,6.5156,0;-10.6967,7.0147,0;-10.198,6.148,0;-6.0712,6.5156,0;-.866,4.5104,0;0,3.0104,0;-5.2052,8.0156,0;-10.6942,8.7468,0;-1.7321,3.0104,0;-12.1955,7.8829,0;0,-.5,0;-1.3001,.2469,0;-7.8144,9.0233,0;1.3001,.2469,0;-9.1113,8.2708,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;-6.5109,8.272,0;-1.3057,6.2668,0;-2.607,4.013,0;-7.8121,6.0182,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-9.2659,5.5306,0;-10.1326,5.0318,0;-9.4499,4.8478,0;-4.5891,6.0826,0;-4.0891,6.9486,0;-10.2634,7.2641,0;-11.1301,6.7654,0;-10.6314,5.8986,0;-6.0712,6.0156,0;-.433,4.7604,0;.433,3.2604,0;-12.4448,8.3163,0;

Duplicates CHEMBL103539_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103539_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103539_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103539_s0.sdf

Formula	C₂₆H₂₇N₃O₄
MW	445.52
InChIKey	MIJPMFDJDTXPFB-KKRNVPQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.6174
PSA	107.53
MR	130.088
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.25584
PM7_Total_Energy_ev	-5299.104
PM7_Electronic_Energy_ev	-44287.9112
PM7_Dipole_Debye	7.35203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	480.23
PM7_COSMO_Volue_cubic_ang	543.01
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.4838599386937044
OPENEYE_Name	(3~{R})-3-[3-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]phenyl]butanoic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cccc(c3)C(C)CC(=O)O
Canonical_SMILES	O=C(Nc1cccc(c1)[C@@H](CC(=O)O)C)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C26H27N3O4/c1-17-6-3-4-9-23(17)29-26(33)28-21-12-10-19(11-13-21)15-24(30)27-22-8-5-7-20(16-22)18(2)14-25(31)32/h3-13,16,18H,14-15H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/f/h27-29,31H
InChI_3D	1S/C26H27N3O4/c1-17-6-3-4-9-23(17)29-26(33)28-21-12-10-19(11-13-21)15-24(30)27-22-8-5-7-20(16-22)18(2)14-25(31)32/h3-13,16,18H,14-15H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t18-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,9,8,6,7,10,11,25,24,12,15,26,13,14,16,17,18,19,20,21,27,28,29,30,31,33,32/E:(10,11)(12,13)(31,32)/F:22,23,1,2,3,4,5,9,8,6,7,10,11,25,24,12,15,26,13,14,16,17,18,19,20,21,27,28,29,30,33,31,32/E:(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;s6d7;s5d12;d4;s10d11;d9s12;d8s15;;;;s15;;s13s19;s20;s14s23s25;s17s19;s16s21;s18s21;d19;d20;d21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;/rC:;-.8675,.4975,0;-7.8137,8.5233,0;.8675,.4975,0;-8.6783,8.0208,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;-6.9431,8.0207,0;-1.738,6.0155,0;-2.6055,4.513,0;-7.8106,6.5182,0;-3.4731,6.0156,0;-8.6812,7.0208,0;.8675,1.5027,0;-1.7321,5.0104,0;-6.9372,7.0156,0;0,2.0104,0;-5.2052,7.0156,0;-11.1955,7.8815,0;-.866,3.5104,0;2.3856,2.3732,0;-9.6992,5.2812,0;-4.3391,6.5156,0;-10.6967,7.0147,0;-10.198,6.148,0;-6.0712,6.5156,0;-.866,4.5104,0;0,3.0104,0;-5.2052,8.0156,0;-10.6942,8.7468,0;-1.7321,3.0104,0;-12.1955,7.8829,0;0,-.5,0;-1.3001,.2469,0;-7.8144,9.0233,0;1.3001,.2469,0;-9.1113,8.2708,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;-6.5109,8.272,0;-1.3057,6.2668,0;-2.607,4.013,0;-7.8121,6.0182,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-9.2659,5.5306,0;-10.1326,5.0318,0;-9.4499,4.8478,0;-4.5891,6.0826,0;-4.0891,6.9486,0;-10.2634,7.2641,0;-11.1301,6.7654,0;-10.6314,5.8986,0;-6.0712,6.0156,0;-.433,4.7604,0;.433,3.2604,0;-12.4448,8.3163,0;
Duplicates	CHEMBL103539_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103539_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103539_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103539_s0.sdf