CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01957 (2200)

Formula C₆H₅ClO

MW 128.56

InChIKey HORNXRXVQWOLPJ-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 -30.5253

PM7_Total_Energy_ev -1366.53105

PM7_Electronic_Energy_ev -5501.8324

PM7_Dipole_Debye 3.07614

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 148.84

PM7_COSMO_Volue_cubic_ang 141.73

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 2.772334457988681

OPENEYE_Name 3-chlorophenol

SMILES c1cc(cc(c1)Cl)O

Canonical_SMILES Oc1cccc(c1)Cl

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

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

AuxInfo 1/0/N:1,3,2,4,6,5,8,7/rA:13nCCCCCCOClHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;

Duplicates DB01957

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01957.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01957.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01957.sdf

Formula	C₆H₅ClO
MW	128.56
InChIKey	HORNXRXVQWOLPJ-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	-30.5253
PM7_Total_Energy_ev	-1366.53105
PM7_Electronic_Energy_ev	-5501.8324
PM7_Dipole_Debye	3.07614
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	148.84
PM7_COSMO_Volue_cubic_ang	141.73
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	2.772334457988681
OPENEYE_Name	3-chlorophenol
SMILES	c1cc(cc(c1)Cl)O
Canonical_SMILES	Oc1cccc(c1)Cl
InChI	1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChI_3D	1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
AuxInfo	1/0/N:1,3,2,4,6,5,8,7/rA:13nCCCCCCOClHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;
Duplicates	DB01957
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01957.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01957.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01957.sdf