CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03110 (3392)

Formula C₆H₅ClO

MW 128.56

InChIKey ISPYQTSUDJAMAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.0456

PSA 20.23

MR 33.475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.99772

PM7_Total_Energy_ev -1366.4199

PM7_Electronic_Energy_ev -5549.57471

PM7_Dipole_Debye 3.22625

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 147.83

PM7_COSMO_Volue_cubic_ang 141.7

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.6981460923623444

OPENEYE_Name 2-chlorophenol

SMILES c1ccc(c(c1)O)Cl

Canonical_SMILES Oc1ccccc1Cl

InChI 1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

InChI_3D 1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

AuxInfo 1/0/N:2,1,4,3,6,5,8,7/rA:13nCCCCCCOClHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates DB03110

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03110.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03110.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03110.sdf

Formula	C₆H₅ClO
MW	128.56
InChIKey	ISPYQTSUDJAMAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.0456
PSA	20.23
MR	33.475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.99772
PM7_Total_Energy_ev	-1366.4199
PM7_Electronic_Energy_ev	-5549.57471
PM7_Dipole_Debye	3.22625
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	147.83
PM7_COSMO_Volue_cubic_ang	141.7
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.6981460923623444
OPENEYE_Name	2-chlorophenol
SMILES	c1ccc(c(c1)O)Cl
Canonical_SMILES	Oc1ccccc1Cl
InChI	1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChI_3D	1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
AuxInfo	1/0/N:2,1,4,3,6,5,8,7/rA:13nCCCCCCOClHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	DB03110
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03110.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03110.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03110.sdf