CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15658 (12572)

Formula C₈H₉ClO

MW 156.61

InChIKey PSOJLBXHRBFLLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

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 2.28

logP 2.6624

PSA 20.23

MR 43.407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.06441

PM7_Total_Energy_ev -1666.6674

PM7_Electronic_Energy_ev -8092.16236

PM7_Dipole_Debye 4.19239

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 183.27

PM7_COSMO_Volue_cubic_ang 185.33

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 2.455478685258964

OPENEYE_Name 2-chloro-4,5-dimethyl-phenol

SMILES c1c(c(cc(c1O)Cl)C)C

Canonical_SMILES Cc1cc(Cl)c(cc1C)O

InChI 1/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3

InChI_3D 1S/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3

AuxInfo 1/0/N:8,7,2,1,4,3,6,5,10,9/rA:19nCCCCCCCCOClHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-2.1673,1.7489,0;

Duplicates DB15658

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15658.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15658.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15658.sdf

Formula	C₈H₉ClO
MW	156.61
InChIKey	PSOJLBXHRBFLLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
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	2.28
logP	2.6624
PSA	20.23
MR	43.407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.06441
PM7_Total_Energy_ev	-1666.6674
PM7_Electronic_Energy_ev	-8092.16236
PM7_Dipole_Debye	4.19239
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	183.27
PM7_COSMO_Volue_cubic_ang	185.33
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	2.455478685258964
OPENEYE_Name	2-chloro-4,5-dimethyl-phenol
SMILES	c1c(c(cc(c1O)Cl)C)C
Canonical_SMILES	Cc1cc(Cl)c(cc1C)O
InChI	1/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3
InChI_3D	1S/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3
AuxInfo	1/0/N:8,7,2,1,4,3,6,5,10,9/rA:19nCCCCCCCCOClHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-2.1673,1.7489,0;
Duplicates	DB15658
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15658.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15658.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15658.sdf