CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25979 (7525)

Formula C₈H₇N

MW 117.15

InChIKey SUSQOBVLVYHIEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 3

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 1.81

logP 1.75268

PSA 23.79

MR 35.964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.20936

PM7_Total_Energy_ev -1262.52777

PM7_Electronic_Energy_ev -5754.66888

PM7_Dipole_Debye 3.83038

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.021

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 163.9

PM7_COSMO_Volue_cubic_ang 158.16

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 10.021

PM7_Energy_Gap_ev 9.81

PM7_Global_Hardness_ev 4.905

PM7_Global_Softness_ev 0.2038735983690112

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.22625

PM7_Electrophilicity_ev 2.6680383282364932

OPENEYE_Name 2-phenylacetonitrile

SMILES C(#N)Cc1ccccc1

Canonical_SMILES N#CCc1ccccc1

InChI 1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI_3D 1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

AuxInfo 1/0/N:2,3,4,5,6,8,1,7,9/E:(2,3)(4,5)/rA:16nCCCCCCCCNHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;t1;s2;s3;s4;s5;s6;s8;s8;/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;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;

Duplicates ChEBI25979

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25979.sdf

Formula	C₈H₇N
MW	117.15
InChIKey	SUSQOBVLVYHIEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	3
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	1.81
logP	1.75268
PSA	23.79
MR	35.964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.20936
PM7_Total_Energy_ev	-1262.52777
PM7_Electronic_Energy_ev	-5754.66888
PM7_Dipole_Debye	3.83038
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.021
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	163.9
PM7_COSMO_Volue_cubic_ang	158.16
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	10.021
PM7_Energy_Gap_ev	9.81
PM7_Global_Hardness_ev	4.905
PM7_Global_Softness_ev	0.2038735983690112
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.22625
PM7_Electrophilicity_ev	2.6680383282364932
OPENEYE_Name	2-phenylacetonitrile
SMILES	C(#N)Cc1ccccc1
Canonical_SMILES	N#CCc1ccccc1
InChI	1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
InChI_3D	1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
AuxInfo	1/0/N:2,3,4,5,6,8,1,7,9/E:(2,3)(4,5)/rA:16nCCCCCCCCNHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;t1;s2;s3;s4;s5;s6;s8;s8;/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;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;
Duplicates	ChEBI25979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25979.sdf