CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47860_p0 (13845)

Formula C₅H₉N

MW 83.13

InChIKey FTAHXMZRJCZXDL-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 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.8647

PSA 12.03

MR 30.2777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.94562

PM7_Total_Energy_ev -921.23741

PM7_Electronic_Energy_ev -4014.99733

PM7_Dipole_Debye 1.87186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev 1.159

PM7_COSMO_Area_square_ang 125.49

PM7_COSMO_Volue_cubic_ang 115.49

PM7_Electron_Affinity_ev -1.159

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -3.9015

PM7_Electronigativity_ev 3.9015

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 1.5039721618417152

OPENEYE_Name 1,2,3,6-tetrahydropyridine

SMILES C1=CCNCC1

Canonical_SMILES N1CCC=CC1

InChI 1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2

InChI_3D 1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2

AuxInfo 1/0/N:1,2,3,4,5,6/rA:15nCCCCCNHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;

Duplicates ChEBI47860_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p0.sdf

Formula	C₅H₉N
MW	83.13
InChIKey	FTAHXMZRJCZXDL-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	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.8647
PSA	12.03
MR	30.2777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.94562
PM7_Total_Energy_ev	-921.23741
PM7_Electronic_Energy_ev	-4014.99733
PM7_Dipole_Debye	1.87186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	1.159
PM7_COSMO_Area_square_ang	125.49
PM7_COSMO_Volue_cubic_ang	115.49
PM7_Electron_Affinity_ev	-1.159
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-3.9015
PM7_Electronigativity_ev	3.9015
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	1.5039721618417152
OPENEYE_Name	1,2,3,6-tetrahydropyridine
SMILES	C1=CCNCC1
Canonical_SMILES	N1CCC=CC1
InChI	1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
InChI_3D	1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
AuxInfo	1/0/N:1,2,3,4,5,6/rA:15nCCCCCNHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;0,2.5104,0;
Duplicates	ChEBI47860_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47860_p0.sdf