CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43689_p0 (13269)

Formula C₅H₁₃N

MW 87.16

InChIKey BMFVGAAISNGQNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

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 1.2

logP 1.6915

PSA 26.02

MR 28.8564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.63876

PM7_Total_Energy_ev -976.29508

PM7_Electronic_Energy_ev -4533.16809

PM7_Dipole_Debye 2.0218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev 3.555

PM7_COSMO_Area_square_ang 147.21

PM7_COSMO_Volue_cubic_ang 139.11

PM7_Electron_Affinity_ev -3.555

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 13.046

PM7_Global_Hardness_ev 6.523

PM7_Global_Softness_ev 0.1533036946190403

PM7_Chemical_Potential_ev -2.968

PM7_Electronigativity_ev 2.968

PM7_Back_Donation_Energy_ev -1.63075

PM7_Electrophilicity_ev 0.6752279625938985

OPENEYE_Name 3-methylbutan-1-amine

SMILES CC(C)CCN

Canonical_SMILES NCCC(C)C

InChI 1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3

InChI_3D 1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)/rA:19nCCCCCNHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;-.433,4.25,0;.433,4.25,0;

Duplicates ChEBI43689_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p0.sdf

Formula	C₅H₁₃N
MW	87.16
InChIKey	BMFVGAAISNGQNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
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	1.2
logP	1.6915
PSA	26.02
MR	28.8564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.63876
PM7_Total_Energy_ev	-976.29508
PM7_Electronic_Energy_ev	-4533.16809
PM7_Dipole_Debye	2.0218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	3.555
PM7_COSMO_Area_square_ang	147.21
PM7_COSMO_Volue_cubic_ang	139.11
PM7_Electron_Affinity_ev	-3.555
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	13.046
PM7_Global_Hardness_ev	6.523
PM7_Global_Softness_ev	0.1533036946190403
PM7_Chemical_Potential_ev	-2.968
PM7_Electronigativity_ev	2.968
PM7_Back_Donation_Energy_ev	-1.63075
PM7_Electrophilicity_ev	0.6752279625938985
OPENEYE_Name	3-methylbutan-1-amine
SMILES	CC(C)CCN
Canonical_SMILES	NCCC(C)C
InChI	1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
InChI_3D	1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)/rA:19nCCCCCNHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;-.433,4.25,0;.433,4.25,0;
Duplicates	ChEBI43689_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p0.sdf