CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195329_t0 (2538028)

Formula C₁₁H₆Cl₂N₂O₃

MW 285.09

InChIKey FAPGSVISJYJJKH-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.9901

PSA 79.12

MR 69.1447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.67177

PM7_Total_Energy_ev -3222.59584

PM7_Electronic_Energy_ev -19393.10534

PM7_Dipole_Debye 2.25167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 255.49

PM7_COSMO_Volue_cubic_ang 273.03

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 3.868243513999486

OPENEYE_Name 5,7-dichloro-8-hydroxy-3-methyl-1~{H}-chromeno[2,3-d]pyrazol-9-one

SMILES c1c(c2c(c(c1Cl)O)c(=O)c3c(o2)c(n[nH]3)C)Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1O)c(=O)c1c(o2)c(n[nH]1)C

InChI 1/C11H6Cl2N2O3/c1-3-10-7(15-14-3)9(17)6-8(16)4(12)2-5(13)11(6)18-10/h2,16H,1H3,(H,14,15)/f/h15H

InChI_3D 1S/C11H6Cl2N2O3/c1-3-10-7(15-14-3)9(17)6-8(16)4(12)2-5(13)11(6)18-10/h2,16H,1H3,(H,14,15)

AuxInfo 1/1/N:11,1,9,7,6,2,8,5,10,4,3,18,17,12,13,16,14,15/F:m/rA:24nCCCCCCCCCCCNNOOOClClHHHHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;d9;s8s12;d10;s3s4;s5;s6;s7;s1;s11;s11;s11;s13;s16;/rC:;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;.8679,1.5135,0;.8679,-.4978,0;0,1.0057,0;3.4726,1.0054,0;4.4307,-.3142,0;2.6012,1.5124,0;4.7394,-1.2654,0;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;2.6037,-.4989,0;.8679,2.5135,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;5.215,-1.111,0;4.2638,-1.4197,0;4.8937,-1.7409,0;4.586,1.792,0;.4349,2.7635,0;

Duplicates CHEMBL5195329_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t0.sdf

Formula	C₁₁H₆Cl₂N₂O₃
MW	285.09
InChIKey	FAPGSVISJYJJKH-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.9901
PSA	79.12
MR	69.1447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.67177
PM7_Total_Energy_ev	-3222.59584
PM7_Electronic_Energy_ev	-19393.10534
PM7_Dipole_Debye	2.25167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	255.49
PM7_COSMO_Volue_cubic_ang	273.03
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	3.868243513999486
OPENEYE_Name	5,7-dichloro-8-hydroxy-3-methyl-1~{H}-chromeno[2,3-d]pyrazol-9-one
SMILES	c1c(c2c(c(c1Cl)O)c(=O)c3c(o2)c(n[nH]3)C)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1O)c(=O)c1c(o2)c(n[nH]1)C
InChI	1/C11H6Cl2N2O3/c1-3-10-7(15-14-3)9(17)6-8(16)4(12)2-5(13)11(6)18-10/h2,16H,1H3,(H,14,15)/f/h15H
InChI_3D	1S/C11H6Cl2N2O3/c1-3-10-7(15-14-3)9(17)6-8(16)4(12)2-5(13)11(6)18-10/h2,16H,1H3,(H,14,15)
AuxInfo	1/1/N:11,1,9,7,6,2,8,5,10,4,3,18,17,12,13,16,14,15/F:m/rA:24nCCCCCCCCCCCNNOOOClClHHHHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;d9;s8s12;d10;s3s4;s5;s6;s7;s1;s11;s11;s11;s13;s16;/rC:;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;.8679,1.5135,0;.8679,-.4978,0;0,1.0057,0;3.4726,1.0054,0;4.4307,-.3142,0;2.6012,1.5124,0;4.7394,-1.2654,0;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;2.6037,-.4989,0;.8679,2.5135,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;5.215,-1.111,0;4.2638,-1.4197,0;4.8937,-1.7409,0;4.586,1.792,0;.4349,2.7635,0;
Duplicates	CHEMBL5195329_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195329_t0.sdf