CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100489 (509)

Formula C₂₃H₁₉ClN₂O₅

MW 438.87

InChIKey JVHUIQRCPAFJFS-OCEIMPISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.8405

PSA 104.73

MR 116.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.46479

PM7_Total_Energy_ev -5197.46406

PM7_Electronic_Energy_ev -41642.52931

PM7_Dipole_Debye 5.09747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 424.26

PM7_COSMO_Volue_cubic_ang 499.09

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.8877540826128723

OPENEYE_Name (2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-(phenylcarbamoyloxy)phenyl]propanoic acid

SMILES c1ccc(cc1)NC(=O)Oc2ccc(cc2)CC(C(=O)O)NC(=O)c3ccccc3Cl

Canonical_SMILES O=C(Nc1ccccc1)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl

InChI 1/C23H19ClN2O5/c24-19-9-5-4-8-18(19)21(27)26-20(22(28)29)14-15-10-12-17(13-11-15)31-23(30)25-16-6-2-1-3-7-16/h1-13,20H,14H2,(H,25,30)(H,26,27)(H,28,29)/f/h25-26,28H

InChI_3D 1S/C23H19ClN2O5/c24-19-9-5-4-8-18(19)21(27)26-20(22(28)29)14-15-10-12-17(13-11-15)31-23(30)25-16-6-2-1-3-7-16/h1-13,20H,14H2,(H,25,30)(H,26,27)(H,28,29)/t20-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,9,10,6,13,7,8,11,12,22,15,16,17,14,18,23,19,20,21,31,24,25,26,27,29,28,30/E:(2,3)(6,7)(10,11)(12,13)(28,29)/F:1,3,4,2,5,9,10,6,13,7,8,11,12,22,15,16,17,14,18,23,19,20,21,31,24,25,26,29,27,28,30/E:(2,3)(6,7)(10,11)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;d6;s7d8;d9s10;s11d12;d13s14;s14;;;s15;s20s22;s16s21;s19s23;d19;d20;d21;s20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s25;s29;/rC:;7.8003,10.5209,0;-.8675,.4975,0;.8675,.4975,0;8.6692,10.0259,0;6.9342,10.0208,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;8.6722,9.0207,0;6.9372,9.0156,0;3.4731,6.0156,0;0,2.0104,0;1.7321,5.0104,0;7.8062,8.5105,0;6.0712,8.5156,0;5.7052,6.1496,0;.866,3.5104,0;4.3391,6.5156,0;5.2052,7.0156,0;0,3.0104,0;6.0712,7.5156,0;5.2052,9.0156,0;5.2052,5.2835,0;1.7321,3.0104,0;6.7052,6.1496,0;.866,4.5104,0;7.8092,7.5105,0;0,-.5,0;7.7988,11.0209,0;-1.3001,.2469,0;1.3001,.2469,0;9.1011,10.2778,0;6.5009,10.2701,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;9.1067,8.7733,0;4.0891,6.9486,0;4.5891,6.0826,0;4.9552,7.4486,0;-.433,3.2604,0;6.5042,7.2656,0;6.9552,5.7166,0;

Duplicates CHEMBL100489

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100489.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100489.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100489.sdf

Formula	C₂₃H₁₉ClN₂O₅
MW	438.87
InChIKey	JVHUIQRCPAFJFS-OCEIMPISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.8405
PSA	104.73
MR	116.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.46479
PM7_Total_Energy_ev	-5197.46406
PM7_Electronic_Energy_ev	-41642.52931
PM7_Dipole_Debye	5.09747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	424.26
PM7_COSMO_Volue_cubic_ang	499.09
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.8877540826128723
OPENEYE_Name	(2~{S})-2-[(2-chlorobenzoyl)amino]-3-[4-(phenylcarbamoyloxy)phenyl]propanoic acid
SMILES	c1ccc(cc1)NC(=O)Oc2ccc(cc2)CC(C(=O)O)NC(=O)c3ccccc3Cl
Canonical_SMILES	O=C(Nc1ccccc1)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl
InChI	1/C23H19ClN2O5/c24-19-9-5-4-8-18(19)21(27)26-20(22(28)29)14-15-10-12-17(13-11-15)31-23(30)25-16-6-2-1-3-7-16/h1-13,20H,14H2,(H,25,30)(H,26,27)(H,28,29)/f/h25-26,28H
InChI_3D	1S/C23H19ClN2O5/c24-19-9-5-4-8-18(19)21(27)26-20(22(28)29)14-15-10-12-17(13-11-15)31-23(30)25-16-6-2-1-3-7-16/h1-13,20H,14H2,(H,25,30)(H,26,27)(H,28,29)/t20-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,9,10,6,13,7,8,11,12,22,15,16,17,14,18,23,19,20,21,31,24,25,26,27,29,28,30/E:(2,3)(6,7)(10,11)(12,13)(28,29)/F:1,3,4,2,5,9,10,6,13,7,8,11,12,22,15,16,17,14,18,23,19,20,21,31,24,25,26,29,27,28,30/E:(2,3)(6,7)(10,11)(12,13)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;d6;s7d8;d9s10;s11d12;d13s14;s14;;;s15;s20s22;s16s21;s19s23;d19;d20;d21;s20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s24;s25;s29;/rC:;7.8003,10.5209,0;-.8675,.4975,0;.8675,.4975,0;8.6692,10.0259,0;6.9342,10.0208,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;8.6722,9.0207,0;6.9372,9.0156,0;3.4731,6.0156,0;0,2.0104,0;1.7321,5.0104,0;7.8062,8.5105,0;6.0712,8.5156,0;5.7052,6.1496,0;.866,3.5104,0;4.3391,6.5156,0;5.2052,7.0156,0;0,3.0104,0;6.0712,7.5156,0;5.2052,9.0156,0;5.2052,5.2835,0;1.7321,3.0104,0;6.7052,6.1496,0;.866,4.5104,0;7.8092,7.5105,0;0,-.5,0;7.7988,11.0209,0;-1.3001,.2469,0;1.3001,.2469,0;9.1011,10.2778,0;6.5009,10.2701,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;9.1067,8.7733,0;4.0891,6.9486,0;4.5891,6.0826,0;4.9552,7.4486,0;-.433,3.2604,0;6.5042,7.2656,0;6.9552,5.7166,0;
Duplicates	CHEMBL100489
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100489.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100489.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100489.sdf