CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46752_s0_p7 (13685)

Formula C₁₀H₂₀N

MW 154.27

InChIKey NVAZQVKYKZTHQP-LCPJVMAONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.5654

PSA 4.44

MR 53.7297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.69085

PM7_Total_Energy_ev -1679.18794

PM7_Electronic_Energy_ev -11386.23043

PM7_Dipole_Debye 2.39252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.219

PM7_LUMO_Energy_ev -3.463

PM7_COSMO_Area_square_ang 196.51

PM7_COSMO_Volue_cubic_ang 219.34

PM7_Electron_Affinity_ev 3.463

PM7_Ionization_Energy_ev 15.219

PM7_Energy_Gap_ev 11.756

PM7_Global_Hardness_ev 5.878

PM7_Global_Softness_ev 0.1701258931609391

PM7_Chemical_Potential_ev -9.341

PM7_Electronigativity_ev 9.341

PM7_Back_Donation_Energy_ev -1.4695

PM7_Electrophilicity_ev 7.422106243620279

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

SMILES C1CC[NH+]2C(C1)CCCC2C

Canonical_SMILES C[C@H]1CCC[C@H]2[N@@H+]1CCCC2

InChI 1/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3/p+1/fC10H20N/h11H/q+1

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

AuxInfo 1/1/N:10,1,3,2,6,4,5,7,9,8,11/F:m/rA:31cCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s11;/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;1.3003,-.7626,0;

Duplicates ChEBI46752_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p7.sdf

Formula	C₁₀H₂₀N
MW	154.27
InChIKey	NVAZQVKYKZTHQP-LCPJVMAONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.5654
PSA	4.44
MR	53.7297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.69085
PM7_Total_Energy_ev	-1679.18794
PM7_Electronic_Energy_ev	-11386.23043
PM7_Dipole_Debye	2.39252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.219
PM7_LUMO_Energy_ev	-3.463
PM7_COSMO_Area_square_ang	196.51
PM7_COSMO_Volue_cubic_ang	219.34
PM7_Electron_Affinity_ev	3.463
PM7_Ionization_Energy_ev	15.219
PM7_Energy_Gap_ev	11.756
PM7_Global_Hardness_ev	5.878
PM7_Global_Softness_ev	0.1701258931609391
PM7_Chemical_Potential_ev	-9.341
PM7_Electronigativity_ev	9.341
PM7_Back_Donation_Energy_ev	-1.4695
PM7_Electrophilicity_ev	7.422106243620279
OPENEYE_Name	(4~{S},5~{R},9~{a}~{S})-4-methyl-1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium
SMILES	C1CC[NH+]2C(C1)CCCC2C
Canonical_SMILES	C[C@H]1CCC[C@H]2[N@@H+]1CCCC2
InChI	1/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3/p+1/fC10H20N/h11H/q+1
InChI_3D	1S/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:10,1,3,2,6,4,5,7,9,8,11/F:m/rA:31cCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s11;/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;1.3003,-.7626,0;
Duplicates	ChEBI46752_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46752_s0_p7.sdf