CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192304 (105939)

Formula C₅H₉N

MW 83.13

InChIKey RFFFKMOABOFIDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 6

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 1.51

logP 1.70018

PSA 23.79

MR 25.898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.48316

PM7_Total_Energy_ev -921.82013

PM7_Electronic_Energy_ev -3705.11558

PM7_Dipole_Debye 4.02542

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.807

PM7_LUMO_Energy_ev 1.195

PM7_COSMO_Area_square_ang 141.61

PM7_COSMO_Volue_cubic_ang 129.09

PM7_Electron_Affinity_ev -1.195

PM7_Ionization_Energy_ev 11.807

PM7_Energy_Gap_ev 13.002

PM7_Global_Hardness_ev 6.501

PM7_Global_Softness_ev 0.15382248884786956

PM7_Chemical_Potential_ev -5.306

PM7_Electronigativity_ev 5.306

PM7_Back_Donation_Energy_ev -1.62525

PM7_Electrophilicity_ev 2.1653311798184895

OPENEYE_Name pentanenitrile

SMILES C(#N)CCCC

Canonical_SMILES CCCCC#N

InChI 1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

InChI_3D 1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

AuxInfo 1/0/N:2,4,5,3,1,6/rA:15nCCCCCNHHHHHHHHH/rB:;s1;s2;s3s4;t1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1,-3,0;1,0,0;1,-2,0;1,-1,0;-1,0,0;1.5,-3,0;.5,-3,0;1,-3.5,0;1.5,0,0;1,.5,0;.5,-2,0;1.5,-2,0;1.5,-1,0;.5,-1,0;

Duplicates ChEBI192304

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192304.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192304.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192304.sdf

Formula	C₅H₉N
MW	83.13
InChIKey	RFFFKMOABOFIDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	6
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	1.51
logP	1.70018
PSA	23.79
MR	25.898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.48316
PM7_Total_Energy_ev	-921.82013
PM7_Electronic_Energy_ev	-3705.11558
PM7_Dipole_Debye	4.02542
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.807
PM7_LUMO_Energy_ev	1.195
PM7_COSMO_Area_square_ang	141.61
PM7_COSMO_Volue_cubic_ang	129.09
PM7_Electron_Affinity_ev	-1.195
PM7_Ionization_Energy_ev	11.807
PM7_Energy_Gap_ev	13.002
PM7_Global_Hardness_ev	6.501
PM7_Global_Softness_ev	0.15382248884786956
PM7_Chemical_Potential_ev	-5.306
PM7_Electronigativity_ev	5.306
PM7_Back_Donation_Energy_ev	-1.62525
PM7_Electrophilicity_ev	2.1653311798184895
OPENEYE_Name	pentanenitrile
SMILES	C(#N)CCCC
Canonical_SMILES	CCCCC#N
InChI	1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
InChI_3D	1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
AuxInfo	1/0/N:2,4,5,3,1,6/rA:15nCCCCCNHHHHHHHHH/rB:;s1;s2;s3s4;t1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1,-3,0;1,0,0;1,-2,0;1,-1,0;-1,0,0;1.5,-3,0;.5,-3,0;1,-3.5,0;1.5,0,0;1,.5,0;.5,-2,0;1.5,-2,0;1.5,-1,0;.5,-1,0;
Duplicates	ChEBI192304
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192304.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192304.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192304.sdf