CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194781 (107964)

Formula C₉H₉N

MW 131.18

InChIKey WEDBHNMGFLTQNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

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 2.38

logP 2.12068

PSA 23.79

MR 40.93

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.52411

PM7_Total_Energy_ev -1412.64165

PM7_Electronic_Energy_ev -6981.6625

PM7_Dipole_Debye 4.61216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.023

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 181.73

PM7_COSMO_Volue_cubic_ang 178.28

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 10.023

PM7_Energy_Gap_ev 9.298

PM7_Global_Hardness_ev 4.649

PM7_Global_Softness_ev 0.21510002151000215

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.16225

PM7_Electrophilicity_ev 3.1060309744030974

OPENEYE_Name 3-ethylbenzonitrile

SMILES C(#N)c1cccc(c1)CC

Canonical_SMILES CCc1cccc(c1)C#N

InChI 1/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3

InChI_3D 1S/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3

AuxInfo 1/0/N:8,9,2,4,3,5,1,7,6,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;;s7s8;t1;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI194781

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194781.sdf

Formula	C₉H₉N
MW	131.18
InChIKey	WEDBHNMGFLTQNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
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	2.38
logP	2.12068
PSA	23.79
MR	40.93
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.52411
PM7_Total_Energy_ev	-1412.64165
PM7_Electronic_Energy_ev	-6981.6625
PM7_Dipole_Debye	4.61216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.023
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	181.73
PM7_COSMO_Volue_cubic_ang	178.28
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	10.023
PM7_Energy_Gap_ev	9.298
PM7_Global_Hardness_ev	4.649
PM7_Global_Softness_ev	0.21510002151000215
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.16225
PM7_Electrophilicity_ev	3.1060309744030974
OPENEYE_Name	3-ethylbenzonitrile
SMILES	C(#N)c1cccc(c1)CC
Canonical_SMILES	CCc1cccc(c1)C#N
InChI	1/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3
InChI_3D	1S/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3
AuxInfo	1/0/N:8,9,2,4,3,5,1,7,6,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:;d2;s2;;s1s3d5;d4s5;;s7s8;t1;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI194781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194781.sdf