CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31108_p0 (9120)

Formula C₄H₉N

MW 71.12

InChIKey ASVKKRLMJCWVQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.2215

PSA 26.02

MR 23.5754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.86022

PM7_Total_Energy_ev -798.44672

PM7_Electronic_Energy_ev -3094.92812

PM7_Dipole_Debye 1.87067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev 0.957

PM7_COSMO_Area_square_ang 127.14

PM7_COSMO_Volue_cubic_ang 111.8

PM7_Electron_Affinity_ev -0.957

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 10.57

PM7_Global_Hardness_ev 5.285

PM7_Global_Softness_ev 0.1892147587511826

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -1.32125

PM7_Electrophilicity_ev 1.772146073793756

OPENEYE_Name but-3-en-1-amine

SMILES C=CCCN

Canonical_SMILES NCCC=C

InChI 1/C4H9N/c1-2-3-4-5/h2H,1,3-5H2

InChI_3D 1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2

AuxInfo 1/0/N:1,2,3,4,5/rA:14nCCCCNHHHHHHHHH/rB:d1;s2;s3;s4;s1;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;3,2.5981,0;2.25,3.0311,0;

Duplicates ChEBI31108_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p0.sdf

Formula	C₄H₉N
MW	71.12
InChIKey	ASVKKRLMJCWVQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.2215
PSA	26.02
MR	23.5754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.86022
PM7_Total_Energy_ev	-798.44672
PM7_Electronic_Energy_ev	-3094.92812
PM7_Dipole_Debye	1.87067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	0.957
PM7_COSMO_Area_square_ang	127.14
PM7_COSMO_Volue_cubic_ang	111.8
PM7_Electron_Affinity_ev	-0.957
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	10.57
PM7_Global_Hardness_ev	5.285
PM7_Global_Softness_ev	0.1892147587511826
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-1.32125
PM7_Electrophilicity_ev	1.772146073793756
OPENEYE_Name	but-3-en-1-amine
SMILES	C=CCCN
Canonical_SMILES	NCCC=C
InChI	1/C4H9N/c1-2-3-4-5/h2H,1,3-5H2
InChI_3D	1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2
AuxInfo	1/0/N:1,2,3,4,5/rA:14nCCCCNHHHHHHHHH/rB:d1;s2;s3;s4;s1;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;1,0,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;3,2.5981,0;2.25,3.0311,0;
Duplicates	ChEBI31108_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31108_p0.sdf