CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46751_p0 (13682)

Formula C₉H₁₇N

MW 139.24

InChIKey LJPZHJUSICYOIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 28

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 2.4

logP 1.9627

PSA 3.24

MR 47.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.67201

PM7_Total_Energy_ev -1521.63186

PM7_Electronic_Energy_ev -9382.71375

PM7_Dipole_Debye 1.41186

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev 3.086

PM7_COSMO_Area_square_ang 184.02

PM7_COSMO_Volue_cubic_ang 194.1

PM7_Electron_Affinity_ev -3.086

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 11.499

PM7_Global_Hardness_ev 5.7495

PM7_Global_Softness_ev 0.17392816766675362

PM7_Chemical_Potential_ev -2.6635

PM7_Electronigativity_ev 2.6635

PM7_Back_Donation_Energy_ev -1.437375

PM7_Electrophilicity_ev 0.6169434081224454

OPENEYE_Name 2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizine

SMILES C1CCN2CCCCC2C1

Canonical_SMILES C1CC[C@@H]2N(C1)CCCC2

InChI 1/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2

InChI_3D 1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)/rA:27nCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;3.4775,-.0189,0;-.0051,-1.0055,0;3.4717,-1.026,0;.8685,.5011,0;2.6077,.4925,0;.8584,-1.5098,0;2.5959,-1.5215,0;1.7375,-.0088,0;1.7315,-1.0158,0;-.4927,-.0851,0;-.1701,.4702,0;3.6519,.4497,0;3.9693,-.1089,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.9647,-.9425,0;3.6391,-1.4972,0;.5481,.8849,0;1.1917,.8826,0;2.2876,.8766,0;2.9312,.8737,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.1696,-.2603,0;

Duplicates ChEBI46751_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p0.sdf

Formula	C₉H₁₇N
MW	139.24
InChIKey	LJPZHJUSICYOIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	28
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	2.4
logP	1.9627
PSA	3.24
MR	47.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.67201
PM7_Total_Energy_ev	-1521.63186
PM7_Electronic_Energy_ev	-9382.71375
PM7_Dipole_Debye	1.41186
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	3.086
PM7_COSMO_Area_square_ang	184.02
PM7_COSMO_Volue_cubic_ang	194.1
PM7_Electron_Affinity_ev	-3.086
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	11.499
PM7_Global_Hardness_ev	5.7495
PM7_Global_Softness_ev	0.17392816766675362
PM7_Chemical_Potential_ev	-2.6635
PM7_Electronigativity_ev	2.6635
PM7_Back_Donation_Energy_ev	-1.437375
PM7_Electrophilicity_ev	0.6169434081224454
OPENEYE_Name	2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizine
SMILES	C1CCN2CCCCC2C1
Canonical_SMILES	C1CC[C@@H]2N(C1)CCCC2
InChI	1/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2
InChI_3D	1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)/rA:27nCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;3.4775,-.0189,0;-.0051,-1.0055,0;3.4717,-1.026,0;.8685,.5011,0;2.6077,.4925,0;.8584,-1.5098,0;2.5959,-1.5215,0;1.7375,-.0088,0;1.7315,-1.0158,0;-.4927,-.0851,0;-.1701,.4702,0;3.6519,.4497,0;3.9693,-.1089,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.9647,-.9425,0;3.6391,-1.4972,0;.5481,.8849,0;1.1917,.8826,0;2.2876,.8766,0;2.9312,.8737,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.1696,-.2603,0;
Duplicates	ChEBI46751_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46751_p0.sdf