CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6410_p0 (2806)

Formula C₁₅H₂₆N₂O

MW 250.38

InChIKey LUGPGVVCVOWJLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.7735

PSA 23.55

MR 82.088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.11314

PM7_Total_Energy_ev -2862.08291

PM7_Electronic_Energy_ev -22564.13771

PM7_Dipole_Debye 4.76114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev 1.437

PM7_COSMO_Area_square_ang 280.07

PM7_COSMO_Volue_cubic_ang 331.18

PM7_Electron_Affinity_ev -1.437

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 10.088

PM7_Global_Hardness_ev 5.044

PM7_Global_Softness_ev 0.19825535289452814

PM7_Chemical_Potential_ev -3.607

PM7_Electronigativity_ev 3.607

PM7_Back_Donation_Energy_ev -1.261

PM7_Electrophilicity_ev 1.2896955789056304

OPENEYE_Name (2~{R})-2-[(3~{R},5~{R},9~{a}~{S})-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-3-yl]piperidine-1-carbaldehyde

SMILES C(=O)N1CCCCC1C2CCC3CCCCN3C2

Canonical_SMILES O=CN1CCCC[C@@H]1[C@@H]1CC[C@H]2N(C1)CCCC2

InChI 1/C15H26N2O/c18-12-17-10-4-2-6-15(17)13-7-8-14-5-1-3-9-16(14)11-13/h12-15H,1-11H2

InChI_3D 1S/C15H26N2O/c18-12-17-10-4-2-6-15(17)13-7-8-14-5-1-3-9-16(14)11-13/h12-15H,1-11H2/t13-,14+,15-/m1/s1

AuxInfo 1/0/N:3,2,5,4,7,8,6,9,11,10,12,1,13,14,15,17,16,18/rA:44cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s3;s2;s6;s4;s5;;s6s12;s7s9;s8s13;s1s10s15;s11s12s14;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:4.3209,-2.2364,0;6.9322,-.7386,0;;6.9323,-1.7386,0;-.0051,-1.0055,0;3.4775,-.0189,0;.8685,.5011,0;6.0691,-.2336,0;2.6077,.4925,0;6.0604,-2.2387,0;.8584,-1.5098,0;2.5959,-1.5215,0;3.4717,-1.026,0;1.7375,-.0088,0;5.1971,-.7338,0;5.1884,-1.7389,0;1.7315,-1.0158,0;4.3181,-3.2364,0;3.8886,-1.9852,0;7.105,-.2694,0;7.4245,-.8263,0;-.4927,-.0851,0;-.1701,.4702,0;7.4248,-1.6522,0;7.1025,-2.2088,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.6519,.4497,0;3.9693,-.1089,0;.5481,.8849,0;1.1917,.8826,0;5.7491,.1506,0;6.3923,.1479,0;2.2876,.8766,0;2.9312,.8737,0;6.3815,-2.622,0;5.7394,-2.6221,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;3.6391,-1.4972,0;2.1696,-.2603,0;5.0284,-.2631,0;

Duplicates ChEBI6410_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p0.sdf

Formula	C₁₅H₂₆N₂O
MW	250.38
InChIKey	LUGPGVVCVOWJLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.7735
PSA	23.55
MR	82.088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.11314
PM7_Total_Energy_ev	-2862.08291
PM7_Electronic_Energy_ev	-22564.13771
PM7_Dipole_Debye	4.76114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	1.437
PM7_COSMO_Area_square_ang	280.07
PM7_COSMO_Volue_cubic_ang	331.18
PM7_Electron_Affinity_ev	-1.437
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	10.088
PM7_Global_Hardness_ev	5.044
PM7_Global_Softness_ev	0.19825535289452814
PM7_Chemical_Potential_ev	-3.607
PM7_Electronigativity_ev	3.607
PM7_Back_Donation_Energy_ev	-1.261
PM7_Electrophilicity_ev	1.2896955789056304
OPENEYE_Name	(2~{R})-2-[(3~{R},5~{R},9~{a}~{S})-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-3-yl]piperidine-1-carbaldehyde
SMILES	C(=O)N1CCCCC1C2CCC3CCCCN3C2
Canonical_SMILES	O=CN1CCCC[C@@H]1[C@@H]1CC[C@H]2N(C1)CCCC2
InChI	1/C15H26N2O/c18-12-17-10-4-2-6-15(17)13-7-8-14-5-1-3-9-16(14)11-13/h12-15H,1-11H2
InChI_3D	1S/C15H26N2O/c18-12-17-10-4-2-6-15(17)13-7-8-14-5-1-3-9-16(14)11-13/h12-15H,1-11H2/t13-,14+,15-/m1/s1
AuxInfo	1/0/N:3,2,5,4,7,8,6,9,11,10,12,1,13,14,15,17,16,18/rA:44cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s3;s2;s6;s4;s5;;s6s12;s7s9;s8s13;s1s10s15;s11s12s14;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:4.3209,-2.2364,0;6.9322,-.7386,0;;6.9323,-1.7386,0;-.0051,-1.0055,0;3.4775,-.0189,0;.8685,.5011,0;6.0691,-.2336,0;2.6077,.4925,0;6.0604,-2.2387,0;.8584,-1.5098,0;2.5959,-1.5215,0;3.4717,-1.026,0;1.7375,-.0088,0;5.1971,-.7338,0;5.1884,-1.7389,0;1.7315,-1.0158,0;4.3181,-3.2364,0;3.8886,-1.9852,0;7.105,-.2694,0;7.4245,-.8263,0;-.4927,-.0851,0;-.1701,.4702,0;7.4248,-1.6522,0;7.1025,-2.2088,0;-.1785,-1.4745,0;-.4971,-.9162,0;3.6519,.4497,0;3.9693,-.1089,0;.5481,.8849,0;1.1917,.8826,0;5.7491,.1506,0;6.3923,.1479,0;2.2876,.8766,0;2.9312,.8737,0;6.3815,-2.622,0;5.7394,-2.6221,0;1.1769,-1.8952,0;.5346,-1.8908,0;2.9143,-1.907,0;2.2719,-1.9023,0;3.6391,-1.4972,0;2.1696,-.2603,0;5.0284,-.2631,0;
Duplicates	ChEBI6410_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p0.sdf