CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195665 (2538398)

Formula C₁₆H₁₄ClN₃O₂

MW 315.76

InChIKey DVFFNVOVNDXLRO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

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 1.93

logP 3.0132

PSA 61.44

MR 92.7544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.57552

PM7_Total_Energy_ev -3570.12018

PM7_Electronic_Energy_ev -24382.95386

PM7_Dipole_Debye 5.03091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 323.31

PM7_COSMO_Volue_cubic_ang 350.95

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.778027735417461

OPENEYE_Name 4-[2-(3-chloroanilino)acetyl]-1,3-dihydroquinoxalin-2-one

SMILES c1ccc2c(c1)NC(=O)CN2C(=O)CNc3cccc(c3)Cl

Canonical_SMILES O=C1Nc2ccccc2N(C1)C(=O)CNc1cccc(c1)Cl

InChI 1/C16H14ClN3O2/c17-11-4-3-5-12(8-11)18-9-16(22)20-10-15(21)19-13-6-1-2-7-14(13)20/h1-8,18H,9-10H2,(H,19,21)/f/h19H

InChI_3D 1S/C16H14ClN3O2/c17-11-4-3-5-12(8-11)18-9-16(22)20-10-15(21)19-13-6-1-2-7-14(13)20/h1-8,18H,9-10H2,(H,19,21)

AuxInfo 1/1/N:1,2,3,7,6,4,5,8,16,15,12,11,9,10,13,14,22,19,17,18,20,21/F:m/rA:36nCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;s13;s14;s9s13;s10s14s15;s11s16;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s19;/rC:;0,1.0057,0;6.9302,3.0265,0;.8679,-.4978,0;.8679,1.5135,0;6.0607,3.5204,0;6.9344,2.0213,0;5.1994,2.0141,0;1.7371,0,0;1.7358,1.0057,0;5.1953,3.0193,0;6.069,1.51,0;3.4748,.0022,0;2.5985,2.5124,0;3.4735,1.0079,0;3.4632,3.0147,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3279,3.517,0;4.3408,-.4979,0;1.7312,3.0101,0;6.0731,.51,0;-.4327,-.2506,0;-.4337,1.2544,0;7.3619,3.2789,0;.8677,-.9978,0;.8679,2.0135,0;6.0586,4.0204,0;7.3692,1.7744,0;4.7667,1.7636,0;3.6445,1.4777,0;3.966,.9214,0;3.2121,3.4471,0;3.7144,2.5824,0;2.6037,-.9989,0;4.3266,4.017,0;

Duplicates CHEMBL5195665

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195665.sdf

Formula	C₁₆H₁₄ClN₃O₂
MW	315.76
InChIKey	DVFFNVOVNDXLRO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
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	1.93
logP	3.0132
PSA	61.44
MR	92.7544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.57552
PM7_Total_Energy_ev	-3570.12018
PM7_Electronic_Energy_ev	-24382.95386
PM7_Dipole_Debye	5.03091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	323.31
PM7_COSMO_Volue_cubic_ang	350.95
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.778027735417461
OPENEYE_Name	4-[2-(3-chloroanilino)acetyl]-1,3-dihydroquinoxalin-2-one
SMILES	c1ccc2c(c1)NC(=O)CN2C(=O)CNc3cccc(c3)Cl
Canonical_SMILES	O=C1Nc2ccccc2N(C1)C(=O)CNc1cccc(c1)Cl
InChI	1/C16H14ClN3O2/c17-11-4-3-5-12(8-11)18-9-16(22)20-10-15(21)19-13-6-1-2-7-14(13)20/h1-8,18H,9-10H2,(H,19,21)/f/h19H
InChI_3D	1S/C16H14ClN3O2/c17-11-4-3-5-12(8-11)18-9-16(22)20-10-15(21)19-13-6-1-2-7-14(13)20/h1-8,18H,9-10H2,(H,19,21)
AuxInfo	1/1/N:1,2,3,7,6,4,5,8,16,15,12,11,9,10,13,14,22,19,17,18,20,21/F:m/rA:36nCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;s13;s14;s9s13;s10s14s15;s11s16;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s19;/rC:;0,1.0057,0;6.9302,3.0265,0;.8679,-.4978,0;.8679,1.5135,0;6.0607,3.5204,0;6.9344,2.0213,0;5.1994,2.0141,0;1.7371,0,0;1.7358,1.0057,0;5.1953,3.0193,0;6.069,1.51,0;3.4748,.0022,0;2.5985,2.5124,0;3.4735,1.0079,0;3.4632,3.0147,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3279,3.517,0;4.3408,-.4979,0;1.7312,3.0101,0;6.0731,.51,0;-.4327,-.2506,0;-.4337,1.2544,0;7.3619,3.2789,0;.8677,-.9978,0;.8679,2.0135,0;6.0586,4.0204,0;7.3692,1.7744,0;4.7667,1.7636,0;3.6445,1.4777,0;3.966,.9214,0;3.2121,3.4471,0;3.7144,2.5824,0;2.6037,-.9989,0;4.3266,4.017,0;
Duplicates	CHEMBL5195665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195665.sdf