CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46752_s0_p0 (13684)

Formula C₁₀H₁₉N

MW 153.27

InChIKey NVAZQVKYKZTHQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.94

logP 2.3512

PSA 3.24

MR 52.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.74445

PM7_Total_Energy_ev -1671.69882

PM7_Electronic_Energy_ev -11077.24413

PM7_Dipole_Debye 1.33958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev 3.066

PM7_COSMO_Area_square_ang 195.55

PM7_COSMO_Volue_cubic_ang 215.95

PM7_Electron_Affinity_ev -3.066

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 11.401

PM7_Global_Hardness_ev 5.7005

PM7_Global_Softness_ev 0.1754232084904833

PM7_Chemical_Potential_ev -2.6345

PM7_Electronigativity_ev 2.6345

PM7_Back_Donation_Energy_ev -1.425125

PM7_Electrophilicity_ev 0.6087703052363828

OPENEYE_Name (4~{S},5~{R},9~{a}~{S})-4-methyl-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizine

SMILES C1CCN2C(C1)CCCC2C

Canonical_SMILES C[C@H]1CCC[C@H]2N1CCCC2

InChI 1/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3

InChI_3D 1S/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1

AuxInfo 1/0/N:10,1,3,2,6,4,5,7,9,8,11/rA:30cCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s5;s6;s9;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;3.4775,-.0189,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;3.4717,-1.026,0;.8584,-1.5098,0;1.7375,-.0088,0;2.5959,-1.5215,0;3.7104,-2.8707,0;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;.5481,.8849,0;1.1917,.8826,0;2.2876,.8766,0;2.9312,.8737,0;3.9647,-.9425,0;3.6391,-1.4972,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.1696,-.2603,0;2.2719,-1.9023,0;4.0959,-2.5523,0;3.3249,-3.1892,0;4.0288,-3.2562,0;

Duplicates ChEBI46752_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p0.sdf

Formula	C₁₀H₁₉N
MW	153.27
InChIKey	NVAZQVKYKZTHQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.94
logP	2.3512
PSA	3.24
MR	52.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.74445
PM7_Total_Energy_ev	-1671.69882
PM7_Electronic_Energy_ev	-11077.24413
PM7_Dipole_Debye	1.33958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	3.066
PM7_COSMO_Area_square_ang	195.55
PM7_COSMO_Volue_cubic_ang	215.95
PM7_Electron_Affinity_ev	-3.066
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	11.401
PM7_Global_Hardness_ev	5.7005
PM7_Global_Softness_ev	0.1754232084904833
PM7_Chemical_Potential_ev	-2.6345
PM7_Electronigativity_ev	2.6345
PM7_Back_Donation_Energy_ev	-1.425125
PM7_Electrophilicity_ev	0.6087703052363828
OPENEYE_Name	(4~{S},5~{R},9~{a}~{S})-4-methyl-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizine
SMILES	C1CCN2C(C1)CCCC2C
Canonical_SMILES	C[C@H]1CCC[C@H]2N1CCCC2
InChI	1/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3
InChI_3D	1S/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
AuxInfo	1/0/N:10,1,3,2,6,4,5,7,9,8,11/rA:30cCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4s5;s6;s9;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;3.4775,-.0189,0;-.0051,-1.0055,0;.8685,.5011,0;2.6077,.4925,0;3.4717,-1.026,0;.8584,-1.5098,0;1.7375,-.0088,0;2.5959,-1.5215,0;3.7104,-2.8707,0;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;.5481,.8849,0;1.1917,.8826,0;2.2876,.8766,0;2.9312,.8737,0;3.9647,-.9425,0;3.6391,-1.4972,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.1696,-.2603,0;2.2719,-1.9023,0;4.0959,-2.5523,0;3.3249,-3.1892,0;4.0288,-3.2562,0;
Duplicates	ChEBI46752_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p0.sdf