CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03430 (3712)

Formula C₈H₇NO₂

MW 149.15

InChIKey HOOOPXDSCKBLFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.94918

PSA 64.25

MR 39.1488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.53794

PM7_Total_Energy_ev -1852.94193

PM7_Electronic_Energy_ev -8655.82278

PM7_Dipole_Debye 2.12041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 182.09

PM7_COSMO_Volue_cubic_ang 179.95

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 2.6723432313699966

OPENEYE_Name (2~{S})-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

SMILES C(#N)C(c1ccc(cc1)O)O

Canonical_SMILES O[C@@H](c1ccc(cc1)O)C#N

InChI 1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H

InChI_3D 1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9,10,11/E:(1,2)(3,4)/rA:18cCCCCCCCCNOOHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1s6;t1;s7;s8;s2;s3;s4;s5;s8;s10;s11;/rC:0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-3,0;0,3.0104,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.433,3.2604,0;-1.25,-1.433,0;

Duplicates DB03430

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03430.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03430.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03430.sdf

Formula	C₈H₇NO₂
MW	149.15
InChIKey	HOOOPXDSCKBLFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.94918
PSA	64.25
MR	39.1488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.53794
PM7_Total_Energy_ev	-1852.94193
PM7_Electronic_Energy_ev	-8655.82278
PM7_Dipole_Debye	2.12041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	182.09
PM7_COSMO_Volue_cubic_ang	179.95
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	2.6723432313699966
OPENEYE_Name	(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
SMILES	C(#N)C(c1ccc(cc1)O)O
Canonical_SMILES	O[C@@H](c1ccc(cc1)O)C#N
InChI	1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H
InChI_3D	1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9,10,11/E:(1,2)(3,4)/rA:18cCCCCCCCCNOOHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1s6;t1;s7;s8;s2;s3;s4;s5;s8;s10;s11;/rC:0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-3,0;0,3.0104,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.433,3.2604,0;-1.25,-1.433,0;
Duplicates	DB03430
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03430.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03430.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03430.sdf