CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100164 (179)

Formula C₂₀H₁₉ClN₂O₅

MW 402.83

InChIKey GDOCTXXUSWKFKD-DBPQDODONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 4

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 2.88

logP 3.8219

PSA 104.73

MR 104.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.27778

PM7_Total_Energy_ev -4828.63998

PM7_Electronic_Energy_ev -37248.99717

PM7_Dipole_Debye 4.92033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 400.45

PM7_COSMO_Volue_cubic_ang 466.28

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.915008948221939

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

SMILES c1ccc(c(c1)C(=O)NC(C(=O)O)Cc2ccc(cc2)OC(=O)NCC=C)Cl

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

InChI 1/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/f/h22-23,25H

InChI_3D 1S/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,8,4,5,6,7,19,18,10,11,9,12,20,15,16,17,28,22,21,23,24,26,25,27/E:(7,8)(9,10)(25,26)/F:13,14,1,2,3,8,4,5,6,7,19,18,10,11,9,12,20,15,16,17,28,22,21,23,26,24,25,27/E:(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;s9;;;s10;s14;s16s18;s15s20;s17s19;d15;d16;d17;s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3405,5.4925,0;5.2035,3.9874,0;5.2125,5.9925,0;6.0756,4.4874,0;-.8675,1.5027,0;.8675,1.5027,0;4.3404,4.4925,0;6.0845,5.4925,0;0,2.0104,0;6.9638,9.99,0;7.8283,9.4874,0;1.735,2.0001,0;2.108,4.3651,0;6.9549,6.99,0;3.4729,3.995,0;7.8253,8.4874,0;2.6054,3.4976,0;1.7379,3.0001,0;7.8224,7.4874,0;2.5995,1.4976,0;2.6106,5.2296,0;6.0904,7.4925,0;1.108,4.368,0;6.952,5.99,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9078,5.7431,0;5.2013,3.4874,0;5.2125,6.4925,0;6.5071,4.2349,0;-1.3012,1.7514,0;6.9652,10.4899,0;6.53,9.7412,0;8.262,9.7361,0;3.7217,3.5613,0;3.2242,4.4288,0;8.3253,8.4859,0;7.3254,8.4889,0;2.8542,3.0638,0;1.3057,3.2514,0;8.2547,7.2361,0;.8593,4.8018,0;

Duplicates CHEMBL100164

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.sdf

Formula	C₂₀H₁₉ClN₂O₅
MW	402.83
InChIKey	GDOCTXXUSWKFKD-DBPQDODONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	4
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	2.88
logP	3.8219
PSA	104.73
MR	104.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.27778
PM7_Total_Energy_ev	-4828.63998
PM7_Electronic_Energy_ev	-37248.99717
PM7_Dipole_Debye	4.92033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	400.45
PM7_COSMO_Volue_cubic_ang	466.28
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.915008948221939
OPENEYE_Name	(2~{S})-3-[4-(allylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILES	c1ccc(c(c1)C(=O)NC(C(=O)O)Cc2ccc(cc2)OC(=O)NCC=C)Cl
Canonical_SMILES	C=CCNC(=O)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl
InChI	1/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/f/h22-23,25H
InChI_3D	1S/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,8,4,5,6,7,19,18,10,11,9,12,20,15,16,17,28,22,21,23,24,26,25,27/E:(7,8)(9,10)(25,26)/F:13,14,1,2,3,8,4,5,6,7,19,18,10,11,9,12,20,15,16,17,28,22,21,23,26,24,25,27/E:(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;s9;;;s10;s14;s16s18;s15s20;s17s19;d15;d16;d17;s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3405,5.4925,0;5.2035,3.9874,0;5.2125,5.9925,0;6.0756,4.4874,0;-.8675,1.5027,0;.8675,1.5027,0;4.3404,4.4925,0;6.0845,5.4925,0;0,2.0104,0;6.9638,9.99,0;7.8283,9.4874,0;1.735,2.0001,0;2.108,4.3651,0;6.9549,6.99,0;3.4729,3.995,0;7.8253,8.4874,0;2.6054,3.4976,0;1.7379,3.0001,0;7.8224,7.4874,0;2.5995,1.4976,0;2.6106,5.2296,0;6.0904,7.4925,0;1.108,4.368,0;6.952,5.99,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9078,5.7431,0;5.2013,3.4874,0;5.2125,6.4925,0;6.5071,4.2349,0;-1.3012,1.7514,0;6.9652,10.4899,0;6.53,9.7412,0;8.262,9.7361,0;3.7217,3.5613,0;3.2242,4.4288,0;8.3253,8.4859,0;7.3254,8.4889,0;2.8542,3.0638,0;1.3057,3.2514,0;8.2547,7.2361,0;.8593,4.8018,0;
Duplicates	CHEMBL100164
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.sdf