CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104298_t0 (4447)

Formula C₁₅H₉Cl₂NO₂

MW 306.15

InChIKey ZIMBGBQTQUNKLP-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.6198

PSA 53.35

MR 81.245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.14875

PM7_Total_Energy_ev -3273.92041

PM7_Electronic_Energy_ev -21292.69908

PM7_Dipole_Debye 3.0034

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 288.95

PM7_COSMO_Volue_cubic_ang 317.53

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -5.4555

PM7_Electronigativity_ev 5.4555

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.780322653372285

OPENEYE_Name 5,7-dichloro-3-phenyl-quinoline-2,4-diol

SMILES c1ccc(cc1)c2c(c3c(cc(cc3Cl)Cl)nc2O)O

Canonical_SMILES Clc1cc(Cl)c2c(c1)nc(c(c2O)c1ccccc1)O

InChI 1/C15H9Cl2NO2/c16-9-6-10(17)13-11(7-9)18-15(20)12(14(13)19)8-4-2-1-3-5-8/h1-7H,(H2,18,19,20)/f/h19-20H

InChI_3D 1S/C15H9Cl2NO2/c16-9-6-10(17)13-11(7-9)18-15(20)12(14(13)19)8-4-2-1-3-5-8/h1-7H,(H2,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,7,6,9,13,14,11,10,8,12,15,19,20,16,17,18/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNOOClClHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s9;d6s8;s8d10;s6d7;s7d8;s10;s11d15;s12;s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s18;/rC:6.0791,-1.5271,0;5.2117,-2.0248,0;6.0876,-.5271,0;4.344,-1.5173,0;5.2199,-.0196,0;.8707,1.5185,0;;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3535,1.4968,0;-.8675,1.5063,0;.8718,-1.4993,0;6.5107,-1.7795,0;5.2096,-2.5248,0;6.5224,-.2802,0;3.9103,-1.7661,0;5.2242,.4803,0;.8707,2.0185,0;-.4326,-.2506,0;2.1639,-1.7529,0;4.3561,1.9968,0;

Duplicates CHEMBL104298_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104298_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104298_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104298_t0.sdf

Formula	C₁₅H₉Cl₂NO₂
MW	306.15
InChIKey	ZIMBGBQTQUNKLP-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.6198
PSA	53.35
MR	81.245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.14875
PM7_Total_Energy_ev	-3273.92041
PM7_Electronic_Energy_ev	-21292.69908
PM7_Dipole_Debye	3.0034
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	288.95
PM7_COSMO_Volue_cubic_ang	317.53
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-5.4555
PM7_Electronigativity_ev	5.4555
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.780322653372285
OPENEYE_Name	5,7-dichloro-3-phenyl-quinoline-2,4-diol
SMILES	c1ccc(cc1)c2c(c3c(cc(cc3Cl)Cl)nc2O)O
Canonical_SMILES	Clc1cc(Cl)c2c(c1)nc(c(c2O)c1ccccc1)O
InChI	1/C15H9Cl2NO2/c16-9-6-10(17)13-11(7-9)18-15(20)12(14(13)19)8-4-2-1-3-5-8/h1-7H,(H2,18,19,20)/f/h19-20H
InChI_3D	1S/C15H9Cl2NO2/c16-9-6-10(17)13-11(7-9)18-15(20)12(14(13)19)8-4-2-1-3-5-8/h1-7H,(H2,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,7,6,9,13,14,11,10,8,12,15,19,20,16,17,18/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNOOClClHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s9;d6s8;s8d10;s6d7;s7d8;s10;s11d15;s12;s15;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s18;/rC:6.0791,-1.5271,0;5.2117,-2.0248,0;6.0876,-.5271,0;4.344,-1.5173,0;5.2199,-.0196,0;.8707,1.5185,0;;1.7371,0,0;4.3437,-.5122,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3535,1.4968,0;-.8675,1.5063,0;.8718,-1.4993,0;6.5107,-1.7795,0;5.2096,-2.5248,0;6.5224,-.2802,0;3.9103,-1.7661,0;5.2242,.4803,0;.8707,2.0185,0;-.4326,-.2506,0;2.1639,-1.7529,0;4.3561,1.9968,0;
Duplicates	CHEMBL104298_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104298_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104298_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104298_t0.sdf