CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17977_s0 (6749)

Formula C₆H₅O₂

MW 109.1

InChIKey QIGBRXMKCJKVMJ-XDGRLLPZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.0978

PSA 40.46

MR 30.488

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.06016

PM7_Total_Energy_ev -1396.14228

PM7_Electronic_Energy_ev -5497.19025

PM7_Dipole_Debye 6.34051

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.11

PM7_LUMO_Energy_ev 4.675

PM7_COSMO_Area_square_ang 136.9

PM7_COSMO_Volue_cubic_ang 127.6

PM7_Electron_Affinity_ev -4.675

PM7_Ionization_Energy_ev 3.11

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev 0.7825

PM7_Electronigativity_ev -0.7825

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 0.07865205523442517

OPENEYE_Name 4-hydroxyphenolate

SMILES c1cc(ccc1[O-])O

Canonical_SMILES Oc1ccc(cc1)O

InChI 1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/p-1/fC6H5O2/h7h/q-1

InChI_3D 1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

AuxInfo 1/1/N:1,3,2,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/F:m/E:(1,3)(2,4)/rA:13nCCCCCCO-OHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s8;/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;-.433,3.2604,0;

Duplicates ChEBI17977_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17977_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17977_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17977_s0.sdf

Formula	C₆H₅O₂
MW	109.1
InChIKey	QIGBRXMKCJKVMJ-XDGRLLPZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.0978
PSA	40.46
MR	30.488
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.06016
PM7_Total_Energy_ev	-1396.14228
PM7_Electronic_Energy_ev	-5497.19025
PM7_Dipole_Debye	6.34051
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.11
PM7_LUMO_Energy_ev	4.675
PM7_COSMO_Area_square_ang	136.9
PM7_COSMO_Volue_cubic_ang	127.6
PM7_Electron_Affinity_ev	-4.675
PM7_Ionization_Energy_ev	3.11
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	0.7825
PM7_Electronigativity_ev	-0.7825
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	0.07865205523442517
OPENEYE_Name	4-hydroxyphenolate
SMILES	c1cc(ccc1[O-])O
Canonical_SMILES	Oc1ccc(cc1)O
InChI	1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H/p-1/fC6H5O2/h7h/q-1
InChI_3D	1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
AuxInfo	1/1/N:1,3,2,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/F:m/E:(1,3)(2,4)/rA:13nCCCCCCO-OHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s8;/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;-.433,3.2604,0;
Duplicates	ChEBI17977_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17977_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17977_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17977_s0.sdf