CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04737 (5065)

Formula C₈H₇NO

MW 133.15

InChIKey NNICRUQPODTGRU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.24358

PSA 44.02

MR 37.1258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.0387

PM7_Total_Energy_ev -1557.50829

PM7_Electronic_Energy_ev -7210.08009

PM7_Dipole_Debye 2.46145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 172.26

PM7_COSMO_Volue_cubic_ang 168.73

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 2.763063969003387

OPENEYE_Name (2~{S})-2-hydroxy-2-phenyl-acetonitrile

SMILES C(#N)C(c1ccccc1)O

Canonical_SMILES O[C@@H](c1ccccc1)C#N

InChI 1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H

InChI_3D 1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10/E:(2,3)(4,5)/rA:17cCCCCCCCCNOHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;t1;s8;s2;s3;s4;s5;s6;s8;s10;/rC:0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;1,3.0104,0;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;1.25,3.4434,0;

Duplicates DB04737

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04737.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04737.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04737.sdf

Formula	C₈H₇NO
MW	133.15
InChIKey	NNICRUQPODTGRU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.24358
PSA	44.02
MR	37.1258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.0387
PM7_Total_Energy_ev	-1557.50829
PM7_Electronic_Energy_ev	-7210.08009
PM7_Dipole_Debye	2.46145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	172.26
PM7_COSMO_Volue_cubic_ang	168.73
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	2.763063969003387
OPENEYE_Name	(2~{S})-2-hydroxy-2-phenyl-acetonitrile
SMILES	C(#N)C(c1ccccc1)O
Canonical_SMILES	O[C@@H](c1ccccc1)C#N
InChI	1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
InChI_3D	1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10/E:(2,3)(4,5)/rA:17cCCCCCCCCNOHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;t1;s8;s2;s3;s4;s5;s6;s8;s10;/rC:0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,5.0104,0;1,3.0104,0;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;1.25,3.4434,0;
Duplicates	DB04737
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04737.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04737.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04737.sdf