CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177689_p0 (93948)

Formula C₁₆H₂₉NO

MW 251.41

InChIKey OKTQTXDNHCOLHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.2961

PSA 23.47

MR 82.3348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.51679

PM7_Total_Energy_ev -2839.0739

PM7_Electronic_Energy_ev -22341.08854

PM7_Dipole_Debye 3.1715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev 1.092

PM7_COSMO_Area_square_ang 311.41

PM7_COSMO_Volue_cubic_ang 357.45

PM7_Electron_Affinity_ev -1.092

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 9.997

PM7_Global_Hardness_ev 4.9985

PM7_Global_Softness_ev 0.20006001800540163

PM7_Chemical_Potential_ev -3.9065

PM7_Electronigativity_ev 3.9065

PM7_Back_Donation_Energy_ev -1.249625

PM7_Electrophilicity_ev 1.5265321846553965

OPENEYE_Name (4~{S},6~{Z},8~{S},8~{a}~{S})-8-methyl-6-[(2~{R})-2-methylhexylidene]-1,2,3,5,7,8~{a}-hexahydroindolizin-8-ol

SMILES C1(=CC(C)CCCC)CC(C2CCCN2C1)(C)O

Canonical_SMILES CCCC[C@H](/C=C/1CN2CCC[C@H]2[C@@](C1)(C)O)C

InChI 1/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3

InChI_3D 1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/b14-10-/t13-,15+,16+/m1/s1

AuxInfo 1/0/N:11,12,10,13,14,5,15,6,7,2,3,4,16,1,8,9,17,18/rA:47cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s1;;s5;s5;s6;s3s8;s9;;;s11;s13;s14;s2s12s15;s4s7s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-1.5143,-.8771,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;1.736,1.0058,0;.868,1.5137,0;-.2595,2.8521,0;-5.5129,-1.8827,0;-.5129,-1.8757,0;-4.5129,-1.8813,0;-3.5129,-1.8799,0;-2.5129,-1.8785,0;-1.5129,-1.8771,0;1.736,-.0013,0;1.5123,2.2785,0;-1.9477,-.6277,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3023,.7571,0;.1229,3.1742,0;-.6419,2.53,0;-.5816,3.2345,0;-5.5122,-2.3827,0;-5.5136,-1.3827,0;-6.0129,-1.8834,0;-.5136,-1.3757,0;-.5122,-2.3757,0;-.0129,-1.875,0;-4.5136,-1.3813,0;-4.5122,-2.3813,0;-3.5136,-1.3799,0;-3.5122,-2.3799,0;-2.5136,-1.3785,0;-2.5122,-2.3785,0;-1.5122,-2.3771,0;1.3422,2.7487,0;

Duplicates ChEBI177689_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p0.sdf

Formula	C₁₆H₂₉NO
MW	251.41
InChIKey	OKTQTXDNHCOLHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.2961
PSA	23.47
MR	82.3348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.51679
PM7_Total_Energy_ev	-2839.0739
PM7_Electronic_Energy_ev	-22341.08854
PM7_Dipole_Debye	3.1715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	1.092
PM7_COSMO_Area_square_ang	311.41
PM7_COSMO_Volue_cubic_ang	357.45
PM7_Electron_Affinity_ev	-1.092
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	9.997
PM7_Global_Hardness_ev	4.9985
PM7_Global_Softness_ev	0.20006001800540163
PM7_Chemical_Potential_ev	-3.9065
PM7_Electronigativity_ev	3.9065
PM7_Back_Donation_Energy_ev	-1.249625
PM7_Electrophilicity_ev	1.5265321846553965
OPENEYE_Name	(4~{S},6~{Z},8~{S},8~{a}~{S})-8-methyl-6-[(2~{R})-2-methylhexylidene]-1,2,3,5,7,8~{a}-hexahydroindolizin-8-ol
SMILES	C1(=CC(C)CCCC)CC(C2CCCN2C1)(C)O
Canonical_SMILES	CCCC[C@H](/C=C/1CN2CCC[C@H]2[C@@](C1)(C)O)C
InChI	1/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3
InChI_3D	1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/b14-10-/t13-,15+,16+/m1/s1
AuxInfo	1/0/N:11,12,10,13,14,5,15,6,7,2,3,4,16,1,8,9,17,18/rA:47cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s1;;s5;s5;s6;s3s8;s9;;;s11;s13;s14;s2s12s15;s4s7s8;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-1.5143,-.8771,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;1.736,1.0058,0;.868,1.5137,0;-.2595,2.8521,0;-5.5129,-1.8827,0;-.5129,-1.8757,0;-4.5129,-1.8813,0;-3.5129,-1.8799,0;-2.5129,-1.8785,0;-1.5129,-1.8771,0;1.736,-.0013,0;1.5123,2.2785,0;-1.9477,-.6277,0;-.4922,.918,0;-.1728,1.475,0;1.1887,-.8815,0;.5468,-.8811,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;1.3023,.7571,0;.1229,3.1742,0;-.6419,2.53,0;-.5816,3.2345,0;-5.5122,-2.3827,0;-5.5136,-1.3827,0;-6.0129,-1.8834,0;-.5136,-1.3757,0;-.5122,-2.3757,0;-.0129,-1.875,0;-4.5136,-1.3813,0;-4.5122,-2.3813,0;-3.5136,-1.3799,0;-3.5122,-2.3799,0;-2.5136,-1.3785,0;-2.5122,-2.3785,0;-1.5122,-2.3771,0;1.3422,2.7487,0;
Duplicates	ChEBI177689_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p0.sdf