CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194033_t1 (2536596)

Formula C₂₀H₁₉ClN₂O₃

MW 370.83

InChIKey OEWDPPMTOQBXQW-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 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.7454

PSA 67.76

MR 103.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.64763

PM7_Total_Energy_ev -4237.92915

PM7_Electronic_Energy_ev -31147.02151

PM7_Dipole_Debye 4.14412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 382.22

PM7_COSMO_Volue_cubic_ang 430.54

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.0274239760305544

OPENEYE_Name 3-chloro-~{N}-(4-methoxyphenyl)-4-[(~{E})-[(2~{R})-2-methyl-3-oxo-cyclopentylidene]amino]benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(cc2)OC)Cl)N=C3C(C(=O)CC3)C

Canonical_SMILES COc1ccc(cc1)NC(=O)c1ccc(c(c1)Cl)/N=C/1CCC(=O)[C@@H]1C

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/h3-8,11-12H,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/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)/b23-17+/t12-/m1/s1

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:45cCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s5d6;s7d10;;s13;s13;s8;s14;s15s17;s13;;s10w14;s9s16;d15;d16;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;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;-4.1659,2.2764,0;-3.2502,1.8707,0;-4.8353,1.5275,0;1.7328,-.0038,0;-3.3508,.8743,0;-4.3286,.665,0;-5.5849,3.3007,0;5.2001,-4.014,0;-2.3856,2.3732,0;1.7313,-1.0038,0;-5.8304,1.6264,0;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;-3.917,2.71,0;-2.8508,.8759,0;-3.2973,.3772,0;-4.1725,.19,0;-4.7843,.4591,0;-5.8775,2.8953,0;-5.9903,3.5933,0;-5.2922,3.7061,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;1.298,-1.2531,0;

Duplicates CHEMBL5194033_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t1.sdf

Formula	C₂₀H₁₉ClN₂O₃
MW	370.83
InChIKey	OEWDPPMTOQBXQW-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	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.7454
PSA	67.76
MR	103.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.64763
PM7_Total_Energy_ev	-4237.92915
PM7_Electronic_Energy_ev	-31147.02151
PM7_Dipole_Debye	4.14412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	382.22
PM7_COSMO_Volue_cubic_ang	430.54
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.0274239760305544
OPENEYE_Name	3-chloro-~{N}-(4-methoxyphenyl)-4-[(~{E})-[(2~{R})-2-methyl-3-oxo-cyclopentylidene]amino]benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)OC)Cl)N=C3C(C(=O)CC3)C
Canonical_SMILES	COc1ccc(cc1)NC(=O)c1ccc(c(c1)Cl)/N=C/1CCC(=O)[C@@H]1C
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/h3-8,11-12H,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/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)/b23-17+/t12-/m1/s1
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:45cCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s5d6;s7d10;;s13;s13;s8;s14;s15s17;s13;;s10w14;s9s16;d15;d16;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;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;-4.1659,2.2764,0;-3.2502,1.8707,0;-4.8353,1.5275,0;1.7328,-.0038,0;-3.3508,.8743,0;-4.3286,.665,0;-5.5849,3.3007,0;5.2001,-4.014,0;-2.3856,2.3732,0;1.7313,-1.0038,0;-5.8304,1.6264,0;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;-3.917,2.71,0;-2.8508,.8759,0;-3.2973,.3772,0;-4.1725,.19,0;-4.7843,.4591,0;-5.8775,2.8953,0;-5.9903,3.5933,0;-5.2922,3.7061,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;1.298,-1.2531,0;
Duplicates	CHEMBL5194033_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194033_t1.sdf