CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194033_t0 (2536595)

Formula C₂₀H₁₉ClN₂O₃

MW 370.83

InChIKey VZTVTSICPINUNG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.7957

PSA 67.43

MR 103.111

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.62379

PM7_Total_Energy_ev -4237.68271

PM7_Electronic_Energy_ev -30841.35421

PM7_Dipole_Debye 4.38377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 388.25

PM7_COSMO_Volue_cubic_ang 425.32

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.255211990278153

OPENEYE_Name 3-chloro-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxo-cyclopenten-1-yl)amino]benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(cc2)OC)Cl)NC3=C(C(=O)CC3)C

Canonical_SMILES COc1ccc(cc1)NC(=O)c1ccc(c(c1)Cl)NC1=C(C)C(=O)CC1

InChI 1/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)/f/h22H

InChI_3D 1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)

AuxInfo 1/1/N:19,20,1,3,4,5,6,2,17,18,7,13,8,9,11,12,14,10,15,16,26,22,21,23,24,25/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s5d6;s7d10;;d13;s13;s8;s14;s15s17;s13;;s10s14;s9s16;d15;d16;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;-.8675,.4975,0;2.5923,-2.505,0;3.462,-1.0037,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;4.3362,-2.5127,0;0,2.0104,0;-3.5151,1.9032,0;-2.5995,1.4976,0;-4.1809,1.1571,0;1.7328,-.0038,0;-2.7002,.501,0;-3.6822,.29,0;-3.7261,2.8807,0;5.2001,-4.014,0;-1.735,2.0001,0;1.7313,-1.0038,0;-5.1756,1.2602,0;2.5995,.495,0;5.2015,-3.014,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;2.1586,-2.7538,0;3.462,-.5037,0;3.4599,-3.5089,0;4.7644,-1.2569,0;1.3012,1.7514,0;-2.6465,.0039,0;-2.2002,.5027,0;-4.1391,.0868,0;-3.5273,-.1853,0;-3.2373,2.9862,0;-4.2148,2.7752,0;-3.8316,3.3695,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-1.7365,2.5001,0;1.298,-1.2531,0;

Duplicates CHEMBL5194033_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t0.sdf

Formula	C₂₀H₁₉ClN₂O₃
MW	370.83
InChIKey	VZTVTSICPINUNG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.7957
PSA	67.43
MR	103.111
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.62379
PM7_Total_Energy_ev	-4237.68271
PM7_Electronic_Energy_ev	-30841.35421
PM7_Dipole_Debye	4.38377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	388.25
PM7_COSMO_Volue_cubic_ang	425.32
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.255211990278153
OPENEYE_Name	3-chloro-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxo-cyclopenten-1-yl)amino]benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)OC)Cl)NC3=C(C(=O)CC3)C
Canonical_SMILES	COc1ccc(cc1)NC(=O)c1ccc(c(c1)Cl)NC1=C(C)C(=O)CC1
InChI	1/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)/f/h22H
InChI_3D	1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)
AuxInfo	1/1/N:19,20,1,3,4,5,6,2,17,18,7,13,8,9,11,12,14,10,15,16,26,22,21,23,24,25/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s5d6;s7d10;;d13;s13;s8;s14;s15s17;s13;;s10s14;s9s16;d15;d16;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;-.8675,.4975,0;2.5923,-2.505,0;3.462,-1.0037,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;4.3362,-2.5127,0;0,2.0104,0;-3.5151,1.9032,0;-2.5995,1.4976,0;-4.1809,1.1571,0;1.7328,-.0038,0;-2.7002,.501,0;-3.6822,.29,0;-3.7261,2.8807,0;5.2001,-4.014,0;-1.735,2.0001,0;1.7313,-1.0038,0;-5.1756,1.2602,0;2.5995,.495,0;5.2015,-3.014,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;2.1586,-2.7538,0;3.462,-.5037,0;3.4599,-3.5089,0;4.7644,-1.2569,0;1.3012,1.7514,0;-2.6465,.0039,0;-2.2002,.5027,0;-4.1391,.0868,0;-3.5273,-.1853,0;-3.2373,2.9862,0;-4.2148,2.7752,0;-3.8316,3.3695,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;-1.7365,2.5001,0;1.298,-1.2531,0;
Duplicates	CHEMBL5194033_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t0.sdf