CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180667 (96465)

Formula C₅H₉N

MW 83.13

InChIKey QHDRKFYEGYYIIK-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 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 1.27

logP 1.55608

PSA 23.79

MR 25.898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.00391

PM7_Total_Energy_ev -921.83662

PM7_Electronic_Energy_ev -3838.72337

PM7_Dipole_Debye 3.95891

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.913

PM7_LUMO_Energy_ev 1.283

PM7_COSMO_Area_square_ang 136.51

PM7_COSMO_Volue_cubic_ang 129.76

PM7_Electron_Affinity_ev -1.283

PM7_Ionization_Energy_ev 11.913

PM7_Energy_Gap_ev 13.196

PM7_Global_Hardness_ev 6.598

PM7_Global_Softness_ev 0.15156107911488328

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -1.6495

PM7_Electrophilicity_ev 2.1407415125795697

OPENEYE_Name 3-methylbutanenitrile

SMILES C(#N)CC(C)C

Canonical_SMILES CC(CC#N)C

InChI 1/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3

InChI_3D 1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3

AuxInfo 1/0/N:2,3,4,1,5,6/E:(1,2)/rA:15nCCCCCNHHHHHHHHH/rB:;;s1;s2s3s4;t1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;2,1,0;3,0,0;1,0,0;2,0,0;-1,0,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;1,.5,0;1,-.5,0;2,-.5,0;

Duplicates ChEBI180667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180667.sdf

Formula	C₅H₉N
MW	83.13
InChIKey	QHDRKFYEGYYIIK-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	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	1.27
logP	1.55608
PSA	23.79
MR	25.898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.00391
PM7_Total_Energy_ev	-921.83662
PM7_Electronic_Energy_ev	-3838.72337
PM7_Dipole_Debye	3.95891
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.913
PM7_LUMO_Energy_ev	1.283
PM7_COSMO_Area_square_ang	136.51
PM7_COSMO_Volue_cubic_ang	129.76
PM7_Electron_Affinity_ev	-1.283
PM7_Ionization_Energy_ev	11.913
PM7_Energy_Gap_ev	13.196
PM7_Global_Hardness_ev	6.598
PM7_Global_Softness_ev	0.15156107911488328
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-1.6495
PM7_Electrophilicity_ev	2.1407415125795697
OPENEYE_Name	3-methylbutanenitrile
SMILES	C(#N)CC(C)C
Canonical_SMILES	CC(CC#N)C
InChI	1/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
InChI_3D	1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
AuxInfo	1/0/N:2,3,4,1,5,6/E:(1,2)/rA:15nCCCCCNHHHHHHHHH/rB:;;s1;s2s3s4;t1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;2,1,0;3,0,0;1,0,0;2,0,0;-1,0,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;1,.5,0;1,-.5,0;2,-.5,0;
Duplicates	ChEBI180667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180667.sdf