CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194657 (107831)

Formula C₇H₅NO

MW 119.12

InChIKey CHZCERSEMVWNHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

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 0.84

logP 1.26388

PSA 44.02

MR 33.18

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.64251

PM7_Total_Energy_ev -1407.92278

PM7_Electronic_Energy_ev -5992.31071

PM7_Dipole_Debye 5.60253

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 153.08

PM7_COSMO_Volue_cubic_ang 146.85

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 3.2164904929184788

OPENEYE_Name 2-hydroxybenzonitrile

SMILES C(#N)c1ccccc1O

Canonical_SMILES N#Cc1ccccc1O

InChI 1/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H

InChI_3D 1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9/rA:14nCCCCCCCNOHHHHH/rB:;d2;s2;s3;s1d4;d5s6;t1;s7;s2;s3;s4;s5;s9;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI194657

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194657.sdf

Formula	C₇H₅NO
MW	119.12
InChIKey	CHZCERSEMVWNHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
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	0.84
logP	1.26388
PSA	44.02
MR	33.18
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.64251
PM7_Total_Energy_ev	-1407.92278
PM7_Electronic_Energy_ev	-5992.31071
PM7_Dipole_Debye	5.60253
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	153.08
PM7_COSMO_Volue_cubic_ang	146.85
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	3.2164904929184788
OPENEYE_Name	2-hydroxybenzonitrile
SMILES	C(#N)c1ccccc1O
Canonical_SMILES	N#Cc1ccccc1O
InChI	1/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
InChI_3D	1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9/rA:14nCCCCCCCNOHHHHH/rB:;d2;s2;s3;s1d4;d5s6;t1;s7;s2;s3;s4;s5;s9;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI194657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194657.sdf