CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192718 (106272)

Formula C₈H₁₃N

MW 123.2

InChIKey SOEACRLLVZHBKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

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 1.72

logP 1.623

PSA 12.36

MR 44.993

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.38221

PM7_Total_Energy_ev -1344.07552

PM7_Electronic_Energy_ev -7136.74504

PM7_Dipole_Debye 2.11666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev 0.656

PM7_COSMO_Area_square_ang 175.18

PM7_COSMO_Volue_cubic_ang 175.21

PM7_Electron_Affinity_ev -0.656

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 1.9143111710018792

OPENEYE_Name 6-[(~{Z})-prop-1-enyl]-2,3,4,5-tetrahydropyridine

SMILES C1(=NCCCC1)C=CC

Canonical_SMILES C/C=CC1=NCCCC1

InChI 1/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3

InChI_3D 1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2-

AuxInfo 1/0/N:8,3,5,6,2,4,7,1,9/rA:22nCCCCCCCCNHHHHHHHHHHHHH/rB:s1;w2;s1;s4;s5;s6;s3;d1s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-2.5995,1.4976,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.467,1.995,0;0,2.0104,0;-1.7365,2.5001,0;-2.5981,.9976,0;-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;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;

Duplicates ChEBI192718

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192718.sdf

Formula	C₈H₁₃N
MW	123.2
InChIKey	SOEACRLLVZHBKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
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	1.72
logP	1.623
PSA	12.36
MR	44.993
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.38221
PM7_Total_Energy_ev	-1344.07552
PM7_Electronic_Energy_ev	-7136.74504
PM7_Dipole_Debye	2.11666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	0.656
PM7_COSMO_Area_square_ang	175.18
PM7_COSMO_Volue_cubic_ang	175.21
PM7_Electron_Affinity_ev	-0.656
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	1.9143111710018792
OPENEYE_Name	6-[(~{Z})-prop-1-enyl]-2,3,4,5-tetrahydropyridine
SMILES	C1(=NCCCC1)C=CC
Canonical_SMILES	C/C=CC1=NCCCC1
InChI	1/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3
InChI_3D	1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2-
AuxInfo	1/0/N:8,3,5,6,2,4,7,1,9/rA:22nCCCCCCCCNHHHHHHHHHHHHH/rB:s1;w2;s1;s4;s5;s6;s3;d1s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:-.8675,1.5027,0;-1.735,2.0001,0;-2.5995,1.4976,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.467,1.995,0;0,2.0104,0;-1.7365,2.5001,0;-2.5981,.9976,0;-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;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;
Duplicates	ChEBI192718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192718.sdf