CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01925 (2162)

Formula C₁₂H₉ClO₂

MW 220.65

InChIKey SNGROCQMAKYWRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.4182

PSA 40.46

MR 60.934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.31801

PM7_Total_Energy_ev -2452.50453

PM7_Electronic_Energy_ev -14039.2139

PM7_Dipole_Debye 2.45654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 228.87

PM7_COSMO_Volue_cubic_ang 246.61

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.563528180771445

OPENEYE_Name 3-(2-chlorophenyl)benzene-1,2-diol

SMILES c1ccc(c(c1)c2cccc(c2O)O)Cl

Canonical_SMILES Clc1ccccc1c1cccc(c1O)O

InChI 1/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H

InChI_3D 1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H

AuxInfo 1/0/N:1,2,3,4,5,7,6,9,8,12,10,11,15,13,14/rA:24nCCCCCCCCCCCCOOClHHHHHHHHH/rB:d1;;s1;d3;s3;s2;s5;d4s8;d6;d8s10;d7s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;/rC:;-.8675,.4975,0;2.6025,3.5028,0;.8675,.4975,0;1.735,3.0053,0;3.47,3.0053,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.47,2.0001,0;2.6025,1.4924,0;0,2.0104,0;4.3375,1.5027,0;2.6025,.4924,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;2.6025,4.0028,0;1.3001,.2469,0;1.3023,3.256,0;3.9026,3.256,0;-1.3012,1.7514,0;4.339,1.0027,0;3.0355,.2424,0;

Duplicates DB01925

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01925.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01925.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01925.sdf

Formula	C₁₂H₉ClO₂
MW	220.65
InChIKey	SNGROCQMAKYWRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.4182
PSA	40.46
MR	60.934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.31801
PM7_Total_Energy_ev	-2452.50453
PM7_Electronic_Energy_ev	-14039.2139
PM7_Dipole_Debye	2.45654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	228.87
PM7_COSMO_Volue_cubic_ang	246.61
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.563528180771445
OPENEYE_Name	3-(2-chlorophenyl)benzene-1,2-diol
SMILES	c1ccc(c(c1)c2cccc(c2O)O)Cl
Canonical_SMILES	Clc1ccccc1c1cccc(c1O)O
InChI	1/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H
InChI_3D	1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H
AuxInfo	1/0/N:1,2,3,4,5,7,6,9,8,12,10,11,15,13,14/rA:24nCCCCCCCCCCCCOOClHHHHHHHHH/rB:d1;;s1;d3;s3;s2;s5;d4s8;d6;d8s10;d7s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;/rC:;-.8675,.4975,0;2.6025,3.5028,0;.8675,.4975,0;1.735,3.0053,0;3.47,3.0053,0;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.47,2.0001,0;2.6025,1.4924,0;0,2.0104,0;4.3375,1.5027,0;2.6025,.4924,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;2.6025,4.0028,0;1.3001,.2469,0;1.3023,3.256,0;3.9026,3.256,0;-1.3012,1.7514,0;4.339,1.0027,0;3.0355,.2424,0;
Duplicates	DB01925
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01925.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01925.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01925.sdf