CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198902_t0 (2541855)

Formula C₁₂H₆Cl₂N₂O₅

MW 329.1

InChIKey WJOQWVFCANFVRY-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.4683

PSA 105.42

MR 75.4582

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.99481

PM7_Total_Energy_ev -3935.58842

PM7_Electronic_Energy_ev -24895.2328

PM7_Dipole_Debye 0.75739

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 286.63

PM7_COSMO_Volue_cubic_ang 313.1

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -5.6835

PM7_Electronigativity_ev 5.6835

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 4.14715268327128

OPENEYE_Name methyl 5,7-dichloro-8-hydroxy-9-oxo-1~{H}-chromeno[3,2-c]pyrazole-3-carboxylate

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

Canonical_SMILES COC(=O)c1n[nH]c2c1oc1c(Cl)cc(c(c1c2=O)O)Cl

InChI 1/C12H6Cl2N2O5/c1-20-12(19)7-11-6(15-16-7)9(18)5-8(17)3(13)2-4(14)10(5)21-11/h2,17H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H6Cl2N2O5/c1-20-12(19)7-11-6(15-16-7)9(18)5-8(17)3(13)2-4(14)10(5)21-11/h2,17H,1H3,(H,15,16)

AuxInfo 1/1/N:12,1,7,6,2,8,9,5,10,3,4,11,21,20,14,13,18,15,16,19,17/F:m/rA:27nCCCCCCCCCCCCNNOOOOOClClHHHHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;;d9;s8s13;d10;d11;s3s4;s5;s11s12;s6;s7;s1;s12;s12;s12;s14;s18;/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;3.0919,-1.8,0;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;5.7175,-1.4736,0;2.6037,-.4989,0;.8679,2.5135,0;4.07,-2.0083,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;2.9878,-2.2891,0;3.1961,-1.311,0;2.6029,-1.6959,0;4.586,1.792,0;.4349,2.7635,0;

Duplicates CHEMBL5198902_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t0.sdf

Formula	C₁₂H₆Cl₂N₂O₅
MW	329.1
InChIKey	WJOQWVFCANFVRY-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.4683
PSA	105.42
MR	75.4582
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.99481
PM7_Total_Energy_ev	-3935.58842
PM7_Electronic_Energy_ev	-24895.2328
PM7_Dipole_Debye	0.75739
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	286.63
PM7_COSMO_Volue_cubic_ang	313.1
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-5.6835
PM7_Electronigativity_ev	5.6835
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	4.14715268327128
OPENEYE_Name	methyl 5,7-dichloro-8-hydroxy-9-oxo-1~{H}-chromeno[3,2-c]pyrazole-3-carboxylate
SMILES	c1c(c2c(c(c1Cl)O)c(=O)c3c(o2)c(n[nH]3)C(=O)OC)Cl
Canonical_SMILES	COC(=O)c1n[nH]c2c1oc1c(Cl)cc(c(c1c2=O)O)Cl
InChI	1/C12H6Cl2N2O5/c1-20-12(19)7-11-6(15-16-7)9(18)5-8(17)3(13)2-4(14)10(5)21-11/h2,17H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H6Cl2N2O5/c1-20-12(19)7-11-6(15-16-7)9(18)5-8(17)3(13)2-4(14)10(5)21-11/h2,17H,1H3,(H,15,16)
AuxInfo	1/1/N:12,1,7,6,2,8,9,5,10,3,4,11,21,20,14,13,18,15,16,19,17/F:m/rA:27nCCCCCCCCCCCCNNOOOOOClClHHHHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;;d9;s8s13;d10;d11;s3s4;s5;s11s12;s6;s7;s1;s12;s12;s12;s14;s18;/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;3.0919,-1.8,0;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;5.7175,-1.4736,0;2.6037,-.4989,0;.8679,2.5135,0;4.07,-2.0083,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;2.9878,-2.2891,0;3.1961,-1.311,0;2.6029,-1.6959,0;4.586,1.792,0;.4349,2.7635,0;
Duplicates	CHEMBL5198902_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198902_t0.sdf