CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28638 (8319)

Formula C₄H₇N

MW 69.11

InChIKey LRDFRRGEGBBSRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 11

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 0.95

logP 1.16598

PSA 23.79

MR 21.091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.63548

PM7_Total_Energy_ev -771.8943

PM7_Electronic_Energy_ev -2820.70515

PM7_Dipole_Debye 3.96987

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.199

PM7_LUMO_Energy_ev 1.23

PM7_COSMO_Area_square_ang 119.76

PM7_COSMO_Volue_cubic_ang 105.72

PM7_Electron_Affinity_ev -1.23

PM7_Ionization_Energy_ev 12.199

PM7_Energy_Gap_ev 13.429

PM7_Global_Hardness_ev 6.7145

PM7_Global_Softness_ev 0.14893141708243354

PM7_Chemical_Potential_ev -5.4845

PM7_Electronigativity_ev 5.4845

PM7_Back_Donation_Energy_ev -1.678625

PM7_Electrophilicity_ev 2.2399091704520067

OPENEYE_Name 2-methylpropanenitrile

SMILES C(#N)C(C)C

Canonical_SMILES CC(C#N)C

InChI 1/C4H7N/c1-4(2)3-5/h4H,1-2H3

InChI_3D 1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

AuxInfo 1/0/N:2,3,1,4,5/E:(1,2)/rA:12nCCCCNHHHHHHH/rB:;;s1s2s3;t1;s2;s2;s2;s3;s3;s3;s4;/rC:;1,1,0;1,-1,0;1,0,0;-1,0,0;1.5,1,0;.5,1,0;1,1.5,0;.5,-1,0;1.5,-1,0;1,-1.5,0;1.5,0,0;

Duplicates ChEBI28638

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28638.sdf

Formula	C₄H₇N
MW	69.11
InChIKey	LRDFRRGEGBBSRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	11
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	0.95
logP	1.16598
PSA	23.79
MR	21.091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.63548
PM7_Total_Energy_ev	-771.8943
PM7_Electronic_Energy_ev	-2820.70515
PM7_Dipole_Debye	3.96987
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.199
PM7_LUMO_Energy_ev	1.23
PM7_COSMO_Area_square_ang	119.76
PM7_COSMO_Volue_cubic_ang	105.72
PM7_Electron_Affinity_ev	-1.23
PM7_Ionization_Energy_ev	12.199
PM7_Energy_Gap_ev	13.429
PM7_Global_Hardness_ev	6.7145
PM7_Global_Softness_ev	0.14893141708243354
PM7_Chemical_Potential_ev	-5.4845
PM7_Electronigativity_ev	5.4845
PM7_Back_Donation_Energy_ev	-1.678625
PM7_Electrophilicity_ev	2.2399091704520067
OPENEYE_Name	2-methylpropanenitrile
SMILES	C(#N)C(C)C
Canonical_SMILES	CC(C#N)C
InChI	1/C4H7N/c1-4(2)3-5/h4H,1-2H3
InChI_3D	1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
AuxInfo	1/0/N:2,3,1,4,5/E:(1,2)/rA:12nCCCCNHHHHHHH/rB:;;s1s2s3;t1;s2;s2;s2;s3;s3;s3;s4;/rC:;1,1,0;1,-1,0;1,0,0;-1,0,0;1.5,1,0;.5,1,0;1,1.5,0;.5,-1,0;1.5,-1,0;1,-1.5,0;1.5,0,0;
Duplicates	ChEBI28638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28638.sdf