CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03255 (3536)

Formula C₆H₆O

MW 94.11

InChIKey ISWSIDIOOBJBQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

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 1.07

logP 1.3922

PSA 20.23

MR 28.465

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.37226

PM7_Total_Energy_ev -1112.98575

PM7_Electronic_Energy_ev -4433.20149

PM7_Dipole_Debye 1.35751

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 129.16

PM7_COSMO_Volue_cubic_ang 118.7

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 2.323750107538445

OPENEYE_Name phenol

SMILES c1ccc(cc1)O

Canonical_SMILES Oc1ccccc1

InChI 1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

InChI_3D 1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:13nCCCCCCOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates DB03255

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03255.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03255.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03255.sdf

Formula	C₆H₆O
MW	94.11
InChIKey	ISWSIDIOOBJBQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
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	1.07
logP	1.3922
PSA	20.23
MR	28.465
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.37226
PM7_Total_Energy_ev	-1112.98575
PM7_Electronic_Energy_ev	-4433.20149
PM7_Dipole_Debye	1.35751
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	129.16
PM7_COSMO_Volue_cubic_ang	118.7
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	2.323750107538445
OPENEYE_Name	phenol
SMILES	c1ccc(cc1)O
Canonical_SMILES	Oc1ccccc1
InChI	1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChI_3D	1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:13nCCCCCCOHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	DB03255
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03255.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03255.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03255.sdf