CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13154 (10904)

Formula C₆H₅ClO

MW 128.56

InChIKey WXNZTHHGJRFXKQ-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 -30.29006

PM7_Total_Energy_ev -1366.52131

PM7_Electronic_Energy_ev -5489.97042

PM7_Dipole_Debye 2.13652

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 148.48

PM7_COSMO_Volue_cubic_ang 141.39

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.709190539937528

OPENEYE_Name 4-chlorophenol

SMILES c1cc(ccc1O)Cl

Canonical_SMILES Oc1ccc(cc1)Cl

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

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

AuxInfo 1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:13nCCCCCCOClHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates DB13154

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13154.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13154.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13154.sdf

Formula	C₆H₅ClO
MW	128.56
InChIKey	WXNZTHHGJRFXKQ-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	-30.29006
PM7_Total_Energy_ev	-1366.52131
PM7_Electronic_Energy_ev	-5489.97042
PM7_Dipole_Debye	2.13652
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	148.48
PM7_COSMO_Volue_cubic_ang	141.39
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.709190539937528
OPENEYE_Name	4-chlorophenol
SMILES	c1cc(ccc1O)Cl
Canonical_SMILES	Oc1ccc(cc1)Cl
InChI	1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI_3D	1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
AuxInfo	1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:13nCCCCCCOClHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	DB13154
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13154.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13154.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13154.sdf