CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06770 (6095)

Formula C₇H₈O

MW 108.14

InChIKey WVDDGKGOMKODPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.1789

PSA 20.23

MR 32.5698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.10501

PM7_Total_Energy_ev -1262.66735

PM7_Electronic_Energy_ev -5521.45192

PM7_Dipole_Debye 1.91121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 149.65

PM7_COSMO_Volue_cubic_ang 141.59

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 9.817

PM7_Global_Hardness_ev 4.9085

PM7_Global_Softness_ev 0.20372822654578793

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.227125

PM7_Electrophilicity_ev 2.347438143017215

OPENEYE_Name phenylmethanol

SMILES c1ccc(cc1)CO

Canonical_SMILES OCc1ccccc1

InChI 1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChI_3D 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/rA:16nCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;

Duplicates DB06770

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06770.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06770.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06770.sdf

Formula	C₇H₈O
MW	108.14
InChIKey	WVDDGKGOMKODPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.1789
PSA	20.23
MR	32.5698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.10501
PM7_Total_Energy_ev	-1262.66735
PM7_Electronic_Energy_ev	-5521.45192
PM7_Dipole_Debye	1.91121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	149.65
PM7_COSMO_Volue_cubic_ang	141.59
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	9.817
PM7_Global_Hardness_ev	4.9085
PM7_Global_Softness_ev	0.20372822654578793
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.227125
PM7_Electrophilicity_ev	2.347438143017215
OPENEYE_Name	phenylmethanol
SMILES	c1ccc(cc1)CO
Canonical_SMILES	OCc1ccccc1
InChI	1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI_3D	1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,8/E:(2,3)(4,5)/rA:16nCCCCCCCOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s1;s2;s3;s4;s5;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;
Duplicates	DB06770
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06770.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06770.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06770.sdf