CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16864 (13162)

Formula C₇H₇ClO

MW 142.58

InChIKey CFKMVGJGLGKFKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

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 1.99

logP 2.354

PSA 20.23

MR 38.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.69014

PM7_Total_Energy_ev -1516.7046

PM7_Electronic_Energy_ev -6751.03293

PM7_Dipole_Debye 2.40331

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 164.63

PM7_COSMO_Volue_cubic_ang 162.68

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 2.5655015621513053

OPENEYE_Name 4-chloro-3-methyl-phenol

SMILES c1cc(c(cc1O)C)Cl

Canonical_SMILES Oc1ccc(c(c1)C)Cl

InChI 1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

InChI_3D 1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,9,8/rA:16nCCCCCCCOClHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,-1.25,0;

Duplicates DB16864

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16864.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16864.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16864.sdf

Formula	C₇H₇ClO
MW	142.58
InChIKey	CFKMVGJGLGKFKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
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	1.99
logP	2.354
PSA	20.23
MR	38.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.69014
PM7_Total_Energy_ev	-1516.7046
PM7_Electronic_Energy_ev	-6751.03293
PM7_Dipole_Debye	2.40331
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	164.63
PM7_COSMO_Volue_cubic_ang	162.68
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	2.5655015621513053
OPENEYE_Name	4-chloro-3-methyl-phenol
SMILES	c1cc(c(cc1O)C)Cl
Canonical_SMILES	Oc1ccc(c(c1)C)Cl
InChI	1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChI_3D	1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,9,8/rA:16nCCCCCCCOClHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,-1.25,0;
Duplicates	DB16864
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16864.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16864.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16864.sdf