CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47858 (13842)

Formula C₅H₉N

MW 83.13

InChIKey DWKUKQRKVCMOLP-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 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.6767

PSA 12.36

MR 31.046

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.96113

PM7_Total_Energy_ev -921.80379

PM7_Electronic_Energy_ev -4025.99698

PM7_Dipole_Debye 2.67823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev 1.053

PM7_COSMO_Area_square_ang 124.93

PM7_COSMO_Volue_cubic_ang 115.78

PM7_Electron_Affinity_ev -1.053

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 10.827

PM7_Global_Hardness_ev 5.4135

PM7_Global_Softness_ev 0.18472337674332687

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -1.353375

PM7_Electrophilicity_ev 1.7561614713216958

OPENEYE_Name 2,3,4,5-tetrahydropyridine

SMILES C1=NCCCC1

Canonical_SMILES C1CCC=NC1

InChI 1/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2

InChI_3D 1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2

AuxInfo 1/0/N:3,2,4,1,5,6/rA:15nCCCCCNHHHHHHHHH/rB:s1;s2;s3;s4;d1s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.3012,1.7514,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI47858;ChEBI47859_p0_t1;ChEBI47859_p7_t1;ChEBI144897_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47858.sdf

Formula	C₅H₉N
MW	83.13
InChIKey	DWKUKQRKVCMOLP-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	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.6767
PSA	12.36
MR	31.046
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.96113
PM7_Total_Energy_ev	-921.80379
PM7_Electronic_Energy_ev	-4025.99698
PM7_Dipole_Debye	2.67823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	1.053
PM7_COSMO_Area_square_ang	124.93
PM7_COSMO_Volue_cubic_ang	115.78
PM7_Electron_Affinity_ev	-1.053
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	10.827
PM7_Global_Hardness_ev	5.4135
PM7_Global_Softness_ev	0.18472337674332687
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-1.353375
PM7_Electrophilicity_ev	1.7561614713216958
OPENEYE_Name	2,3,4,5-tetrahydropyridine
SMILES	C1=NCCCC1
Canonical_SMILES	C1CCC=NC1
InChI	1/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2
InChI_3D	1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2
AuxInfo	1/0/N:3,2,4,1,5,6/rA:15nCCCCCNHHHHHHHHH/rB:s1;s2;s3;s4;d1s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.3012,1.7514,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI47858;ChEBI47859_p0_t1;ChEBI47859_p7_t1;ChEBI144897_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47858.sdf