CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27991 (7965)

Formula C₇H₅N

MW 103.12

InChIKey JFDZBHWFFUWGJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.55828

PSA 23.79

MR 31.157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.72641

PM7_Total_Energy_ev -1112.55698

PM7_Electronic_Energy_ev -4623.26995

PM7_Dipole_Debye 4.23971

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.346

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 144.45

PM7_COSMO_Volue_cubic_ang 135.4

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 10.346

PM7_Energy_Gap_ev 9.522

PM7_Global_Hardness_ev 4.761

PM7_Global_Softness_ev 0.21003990758244068

PM7_Chemical_Potential_ev -5.585

PM7_Electronigativity_ev 5.585

PM7_Back_Donation_Energy_ev -1.19025

PM7_Electrophilicity_ev 3.2758060281453476

OPENEYE_Name benzonitrile

SMILES C(#N)c1ccccc1

Canonical_SMILES N#Cc1ccccc1

InChI 1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

InChI_3D 1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

AuxInfo 1/0/N:2,3,4,5,6,1,7,8/E:(2,3)(4,5)/rA:13nCCCCCCCNHHHHH/rB:;d2;s2;s3;d4;s1d5s6;t1;s2;s3;s4;s5;s6;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;

Duplicates ChEBI27991

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27991.sdf

Formula	C₇H₅N
MW	103.12
InChIKey	JFDZBHWFFUWGJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.55828
PSA	23.79
MR	31.157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.72641
PM7_Total_Energy_ev	-1112.55698
PM7_Electronic_Energy_ev	-4623.26995
PM7_Dipole_Debye	4.23971
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.346
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	144.45
PM7_COSMO_Volue_cubic_ang	135.4
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	10.346
PM7_Energy_Gap_ev	9.522
PM7_Global_Hardness_ev	4.761
PM7_Global_Softness_ev	0.21003990758244068
PM7_Chemical_Potential_ev	-5.585
PM7_Electronigativity_ev	5.585
PM7_Back_Donation_Energy_ev	-1.19025
PM7_Electrophilicity_ev	3.2758060281453476
OPENEYE_Name	benzonitrile
SMILES	C(#N)c1ccccc1
Canonical_SMILES	N#Cc1ccccc1
InChI	1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChI_3D	1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
AuxInfo	1/0/N:2,3,4,5,6,1,7,8/E:(2,3)(4,5)/rA:13nCCCCCCCNHHHHH/rB:;d2;s2;s3;d4;s1d5s6;t1;s2;s3;s4;s5;s6;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;
Duplicates	ChEBI27991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27991.sdf