CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10561 (4753)

Formula C₈H₁₅N

MW 125.21

InChIKey PQSOVRNZJIENNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 3

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 1.83

logP 1.847

PSA 12.36

MR 45.467

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.11734

PM7_Total_Energy_ev -1371.84226

PM7_Electronic_Energy_ev -7522.23408

PM7_Dipole_Debye 2.43095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev 1.217

PM7_COSMO_Area_square_ang 181.57

PM7_COSMO_Volue_cubic_ang 180.91

PM7_Electron_Affinity_ev -1.217

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 10.799

PM7_Global_Hardness_ev 5.3995

PM7_Global_Softness_ev 0.18520233354940271

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -1.349875

PM7_Electrophilicity_ev 1.6199005694971758

OPENEYE_Name 6-propyl-2,3,4,5-tetrahydropyridine

SMILES C1(=NCCCC1)CCC

Canonical_SMILES CCCC1=NCCCC1

InChI 1/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3

InChI_3D 1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3

AuxInfo 1/0/N:6,8,3,4,7,2,5,1,9/rA:24nCCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s6s7;d1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,2.0104,0;-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;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;

Duplicates ChEBI10561

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10561.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10561.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10561.sdf

Formula	C₈H₁₅N
MW	125.21
InChIKey	PQSOVRNZJIENNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	3
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	1.83
logP	1.847
PSA	12.36
MR	45.467
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.11734
PM7_Total_Energy_ev	-1371.84226
PM7_Electronic_Energy_ev	-7522.23408
PM7_Dipole_Debye	2.43095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	1.217
PM7_COSMO_Area_square_ang	181.57
PM7_COSMO_Volue_cubic_ang	180.91
PM7_Electron_Affinity_ev	-1.217
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	10.799
PM7_Global_Hardness_ev	5.3995
PM7_Global_Softness_ev	0.18520233354940271
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-1.349875
PM7_Electrophilicity_ev	1.6199005694971758
OPENEYE_Name	6-propyl-2,3,4,5-tetrahydropyridine
SMILES	C1(=NCCCC1)CCC
Canonical_SMILES	CCCC1=NCCCC1
InChI	1/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
InChI_3D	1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
AuxInfo	1/0/N:6,8,3,4,7,2,5,1,9/rA:24nCCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s6s7;d1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;0,2.0104,0;-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;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;
Duplicates	ChEBI10561
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10561.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10561.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10561.sdf