CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6410_p7 (2807)

Formula C₁₅H₂₇N₂O

MW 251.39

InChIKey LUGPGVVCVOWJLT-CSYIEJSZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.9877

PSA 24.75

MR 83.0507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.51937

PM7_Total_Energy_ev -2869.2566

PM7_Electronic_Energy_ev -22953.55789

PM7_Dipole_Debye 13.27895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.936

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 281.25

PM7_COSMO_Volue_cubic_ang 333.77

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 11.936

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -7.7925

PM7_Electronigativity_ev 7.7925

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 7.327507692771811

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

SMILES C(=O)N1CCCCC1C2CCC3CCCC[NH+]3C2

Canonical_SMILES O=CN1CCCC[C@@H]1[C@@H]1CC[C@H]2[N@@H+](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/p+1/fC15H27N2O/h16H/q+1

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/p+1/t13-,14+,15-/m1/s1

AuxInfo 1/1/N:3,2,5,4,7,8,6,9,11,10,12,1,13,14,15,17,16,18/F:m/rA:45cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;1.3003,-.7626,0;

Duplicates ChEBI6410_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p7.sdf

Formula	C₁₅H₂₇N₂O
MW	251.39
InChIKey	LUGPGVVCVOWJLT-CSYIEJSZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.9877
PSA	24.75
MR	83.0507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.51937
PM7_Total_Energy_ev	-2869.2566
PM7_Electronic_Energy_ev	-22953.55789
PM7_Dipole_Debye	13.27895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.936
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	281.25
PM7_COSMO_Volue_cubic_ang	333.77
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	11.936
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-7.7925
PM7_Electronigativity_ev	7.7925
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	7.327507692771811
OPENEYE_Name	(2~{R})-2-[(3~{R},5~{R},9~{a}~{S})-1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium-3-yl]piperidine-1-carbaldehyde
SMILES	C(=O)N1CCCCC1C2CCC3CCCC[NH+]3C2
Canonical_SMILES	O=CN1CCCC[C@@H]1[C@@H]1CC[C@H]2[N@@H+](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/p+1/fC15H27N2O/h16H/q+1
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/p+1/t13-,14+,15-/m1/s1
AuxInfo	1/1/N:3,2,5,4,7,8,6,9,11,10,12,1,13,14,15,17,16,18/F:m/rA:45cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;1.3003,-.7626,0;
Duplicates	ChEBI6410_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6410_p7.sdf