CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191223 (105064)

Formula C₄H₅N

MW 67.09

InChIKey NKKMVIVFRUYPLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 5

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 0.91

logP 1.08608

PSA 23.79

MR 20.617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.17629

PM7_Total_Energy_ev -744.17465

PM7_Electronic_Energy_ev -2442.2346

PM7_Dipole_Debye 4.64365

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.713

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 117.16

PM7_COSMO_Volue_cubic_ang 100.02

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 10.713

PM7_Energy_Gap_ev 10.351

PM7_Global_Hardness_ev 5.1755

PM7_Global_Softness_ev 0.19321804656554922

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -1.293875

PM7_Electrophilicity_ev 2.962410032847068

OPENEYE_Name (~{E})-but-2-enenitrile

SMILES C(#N)C=CC

Canonical_SMILES C/C=C/C#N

InChI 1/C4H5N/c1-2-3-4-5/h2-3H,1H3

InChI_3D 1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+

AuxInfo 1/0/N:4,3,2,1,5/rA:10nCCCCNHHHHH/rB:s1;w2;s3;t1;s2;s3;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;-1,0,0;1.25,-.433,0;1.25,1.299,0;2.5,1.366,0;3,.866,0;2.5,.366,0;

Duplicates ChEBI191223

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191223.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191223.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191223.sdf

Formula	C₄H₅N
MW	67.09
InChIKey	NKKMVIVFRUYPLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	5
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	0.91
logP	1.08608
PSA	23.79
MR	20.617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.17629
PM7_Total_Energy_ev	-744.17465
PM7_Electronic_Energy_ev	-2442.2346
PM7_Dipole_Debye	4.64365
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.713
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	117.16
PM7_COSMO_Volue_cubic_ang	100.02
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	10.713
PM7_Energy_Gap_ev	10.351
PM7_Global_Hardness_ev	5.1755
PM7_Global_Softness_ev	0.19321804656554922
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-1.293875
PM7_Electrophilicity_ev	2.962410032847068
OPENEYE_Name	(~{E})-but-2-enenitrile
SMILES	C(#N)C=CC
Canonical_SMILES	C/C=C/C#N
InChI	1/C4H5N/c1-2-3-4-5/h2-3H,1H3
InChI_3D	1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
AuxInfo	1/0/N:4,3,2,1,5/rA:10nCCCCNHHHHH/rB:s1;w2;s3;t1;s2;s3;s4;s4;s4;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;-1,0,0;1.25,-.433,0;1.25,1.299,0;2.5,1.366,0;3,.866,0;2.5,.366,0;
Duplicates	ChEBI191223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191223.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191223.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191223.sdf