CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47859_p0_t0 (13843)

Formula C₅H₉N

MW 83.13

InChIKey VSWICNJIUPRZIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.2123

PSA 12.03

MR 30.2777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.43196

PM7_Total_Energy_ev -921.52026

PM7_Electronic_Energy_ev -4026.27656

PM7_Dipole_Debye 1.76364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.832

PM7_LUMO_Energy_ev 1.717

PM7_COSMO_Area_square_ang 125.65

PM7_COSMO_Volue_cubic_ang 115.62

PM7_Electron_Affinity_ev -1.717

PM7_Ionization_Energy_ev 7.832

PM7_Energy_Gap_ev 9.549

PM7_Global_Hardness_ev 4.7745

PM7_Global_Softness_ev 0.2094460152895591

PM7_Chemical_Potential_ev -3.0575

PM7_Electronigativity_ev 3.0575

PM7_Back_Donation_Energy_ev -1.193625

PM7_Electrophilicity_ev 0.9789827468844905

OPENEYE_Name 1,2,3,4-tetrahydropyridine

SMILES C1=CNCCC1

Canonical_SMILES C1CNC=CC1

InChI 1/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2

InChI_3D 1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2

AuxInfo 1/0/N:3,1,4,2,5,6/rA:15nCCCCCNHHHHHHHHH/rB:d1;s1;s3;s4;s2s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;

Duplicates ChEBI47859_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p0_t0.sdf

Formula	C₅H₉N
MW	83.13
InChIKey	VSWICNJIUPRZIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.2123
PSA	12.03
MR	30.2777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.43196
PM7_Total_Energy_ev	-921.52026
PM7_Electronic_Energy_ev	-4026.27656
PM7_Dipole_Debye	1.76364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.832
PM7_LUMO_Energy_ev	1.717
PM7_COSMO_Area_square_ang	125.65
PM7_COSMO_Volue_cubic_ang	115.62
PM7_Electron_Affinity_ev	-1.717
PM7_Ionization_Energy_ev	7.832
PM7_Energy_Gap_ev	9.549
PM7_Global_Hardness_ev	4.7745
PM7_Global_Softness_ev	0.2094460152895591
PM7_Chemical_Potential_ev	-3.0575
PM7_Electronigativity_ev	3.0575
PM7_Back_Donation_Energy_ev	-1.193625
PM7_Electrophilicity_ev	0.9789827468844905
OPENEYE_Name	1,2,3,4-tetrahydropyridine
SMILES	C1=CNCCC1
Canonical_SMILES	C1CNC=CC1
InChI	1/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2
InChI_3D	1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2
AuxInfo	1/0/N:3,1,4,2,5,6/rA:15nCCCCCNHHHHHHHHH/rB:d1;s1;s3;s4;s2s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;
Duplicates	ChEBI47859_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47859_p0_t0.sdf