CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196814_t0 (2539645)

Formula C₁₁H₄Cl₂N₂O₅

MW 315.07

InChIKey CFRFCSHLEFTPQY-VRWLZDFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 2.3799

PSA 116.42

MR 71.138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.02046

PM7_Total_Energy_ev -3785.98975

PM7_Electronic_Energy_ev -22905.77059

PM7_Dipole_Debye 0.7623

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -1.869

PM7_COSMO_Area_square_ang 267.61

PM7_COSMO_Volue_cubic_ang 290.4

PM7_Electron_Affinity_ev 1.869

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.7535

PM7_Electronigativity_ev 5.7535

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 4.26087813746943

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

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

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

InChI 1/C11H4Cl2N2O5/c12-2-1-3(13)9-4(7(2)16)8(17)5-10(20-9)6(11(18)19)15-14-5/h1,16H,(H,14,15)(H,18,19)/f/h14,18H

InChI_3D 1S/C11H4Cl2N2O5/c12-2-1-3(13)9-4(7(2)16)8(17)5-10(20-9)6(11(18)19)15-14-5/h1,16H,(H,14,15)(H,18,19)

AuxInfo 1/1/N:1,7,6,2,8,9,5,10,3,4,11,20,19,13,12,17,14,15,18,16/E:(18,19)/F:1,7,6,2,8,9,5,10,3,4,11,20,19,13,12,17,14,18,15,16/rA:24nCCCCCCCCCCCNNOOOOOClClHHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;d9;s8s12;d10;d11;s3s4;s5;s11;s6;s7;s1;s13;s17;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;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;4.07,-2.0083,0;2.6037,-.4989,0;.8679,2.5135,0;5.7175,-1.4736,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;4.586,1.792,0;.4349,2.7635,0;5.8718,-1.9492,0;

Duplicates CHEMBL5196814_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t0.sdf

Formula	C₁₁H₄Cl₂N₂O₅
MW	315.07
InChIKey	CFRFCSHLEFTPQY-VRWLZDFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	2.3799
PSA	116.42
MR	71.138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.02046
PM7_Total_Energy_ev	-3785.98975
PM7_Electronic_Energy_ev	-22905.77059
PM7_Dipole_Debye	0.7623
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-1.869
PM7_COSMO_Area_square_ang	267.61
PM7_COSMO_Volue_cubic_ang	290.4
PM7_Electron_Affinity_ev	1.869
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.7535
PM7_Electronigativity_ev	5.7535
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	4.26087813746943
OPENEYE_Name	5,7-dichloro-8-hydroxy-9-oxo-1~{H}-chromeno[3,2-c]pyrazole-3-carboxylic acid
SMILES	c1c(c2c(c(c1Cl)O)c(=O)c3c(o2)c(n[nH]3)C(=O)O)Cl
Canonical_SMILES	OC(=O)c1n[nH]c2c1oc1c(Cl)cc(c(c1c2=O)O)Cl
InChI	1/C11H4Cl2N2O5/c12-2-1-3(13)9-4(7(2)16)8(17)5-10(20-9)6(11(18)19)15-14-5/h1,16H,(H,14,15)(H,18,19)/f/h14,18H
InChI_3D	1S/C11H4Cl2N2O5/c12-2-1-3(13)9-4(7(2)16)8(17)5-10(20-9)6(11(18)19)15-14-5/h1,16H,(H,14,15)(H,18,19)
AuxInfo	1/1/N:1,7,6,2,8,9,5,10,3,4,11,20,19,13,12,17,14,15,18,16/E:(18,19)/F:1,7,6,2,8,9,5,10,3,4,11,20,19,13,12,17,14,18,15,16/rA:24nCCCCCCCCCCCNNOOOOOClClHHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;d9;s8s12;d10;d11;s3s4;s5;s11;s6;s7;s1;s13;s17;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;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;4.07,-2.0083,0;2.6037,-.4989,0;.8679,2.5135,0;5.7175,-1.4736,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;4.586,1.792,0;.4349,2.7635,0;5.8718,-1.9492,0;
Duplicates	CHEMBL5196814_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196814_t0.sdf