CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28288 (8133)

Formula C₇H₇ClO₂

MW 158.58

InChIKey DEMKYMVOIBWYAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.0596

PSA 40.46

MR 40.464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.11523

PM7_Total_Energy_ev -1811.78121

PM7_Electronic_Energy_ev -8294.59317

PM7_Dipole_Debye 1.72294

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 175.06

PM7_COSMO_Volue_cubic_ang 174.19

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.601005001163061

OPENEYE_Name 5-chloro-3-methyl-benzene-1,2-diol

SMILES c1c(c(c(cc1Cl)O)O)C

Canonical_SMILES Clc1cc(C)c(c(c1)O)O

InChI 1/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3

InChI_3D 1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3

AuxInfo 1/0/N:7,1,2,3,6,4,5,10,8,9/rA:17nCCCCCCCOOClHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s9;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;2.1662,.2456,0;.433,-1.25,0;

Duplicates ChEBI28288

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28288.sdf

Formula	C₇H₇ClO₂
MW	158.58
InChIKey	DEMKYMVOIBWYAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.0596
PSA	40.46
MR	40.464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.11523
PM7_Total_Energy_ev	-1811.78121
PM7_Electronic_Energy_ev	-8294.59317
PM7_Dipole_Debye	1.72294
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	175.06
PM7_COSMO_Volue_cubic_ang	174.19
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.601005001163061
OPENEYE_Name	5-chloro-3-methyl-benzene-1,2-diol
SMILES	c1c(c(c(cc1Cl)O)O)C
Canonical_SMILES	Clc1cc(C)c(c(c1)O)O
InChI	1/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3
InChI_3D	1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3
AuxInfo	1/0/N:7,1,2,3,6,4,5,10,8,9/rA:17nCCCCCCCOOClHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s9;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;2.1662,.2456,0;.433,-1.25,0;
Duplicates	ChEBI28288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28288.sdf