CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177689_p7 (93949)

Formula C₁₆H₃₀NO

MW 252.42

InChIKey OKTQTXDNHCOLHT-SIGOKLOFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.5103

PSA 24.67

MR 83.2975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.3499

PM7_Total_Energy_ev -2846.62943

PM7_Electronic_Energy_ev -22708.89229

PM7_Dipole_Debye 7.39529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.162

PM7_LUMO_Energy_ev -3.398

PM7_COSMO_Area_square_ang 314.2

PM7_COSMO_Volue_cubic_ang 361.37

PM7_Electron_Affinity_ev 3.398

PM7_Ionization_Energy_ev 13.162

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -8.28

PM7_Electronigativity_ev 8.28

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 7.021548545678001

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

SMILES C1(=CC(C)CCCC)CC(C2CCC[NH+]2C1)(C)O

Canonical_SMILES CCCC[C@H](/C=C/1C[N@@H+]2CCC[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/p+1/fC16H30NO/h17H/q+1

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/p+1/b14-10-/t13-,15+,16+/m1/s1

AuxInfo 1/1/N:11,12,10,13,14,5,15,6,7,2,3,4,16,1,8,9,17,18/F:m/rA:48cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;2.1405,.2926,0;

Duplicates ChEBI177689_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p7.sdf

Formula	C₁₆H₃₀NO
MW	252.42
InChIKey	OKTQTXDNHCOLHT-SIGOKLOFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.5103
PSA	24.67
MR	83.2975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.3499
PM7_Total_Energy_ev	-2846.62943
PM7_Electronic_Energy_ev	-22708.89229
PM7_Dipole_Debye	7.39529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.162
PM7_LUMO_Energy_ev	-3.398
PM7_COSMO_Area_square_ang	314.2
PM7_COSMO_Volue_cubic_ang	361.37
PM7_Electron_Affinity_ev	3.398
PM7_Ionization_Energy_ev	13.162
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-8.28
PM7_Electronigativity_ev	8.28
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	7.021548545678001
OPENEYE_Name	(4~{S},6~{Z},8~{S},8~{a}~{S})-8-methyl-6-[(2~{R})-2-methylhexylidene]-2,3,4,5,7,8~{a}-hexahydro-1~{H}-indolizin-4-ium-8-ol
SMILES	C1(=CC(C)CCCC)CC(C2CCC[NH+]2C1)(C)O
Canonical_SMILES	CCCC[C@H](/C=C/1C[N@@H+]2CCC[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/p+1/fC16H30NO/h17H/q+1
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/p+1/b14-10-/t13-,15+,16+/m1/s1
AuxInfo	1/1/N:11,12,10,13,14,5,15,6,7,2,3,4,16,1,8,9,17,18/F:m/rA:48cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;2.1405,.2926,0;
Duplicates	ChEBI177689_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177689_p7.sdf