CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182171_p0 (97401)

Formula C₁₆H₂₉NO₂

MW 267.41

InChIKey LWXKAVPXEDNHLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.2669

PSA 43.7

MR 83.4966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.7323

PM7_Total_Energy_ev -3134.20632

PM7_Electronic_Energy_ev -24900.45774

PM7_Dipole_Debye 2.84678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev 0.666

PM7_COSMO_Area_square_ang 318.22

PM7_COSMO_Volue_cubic_ang 369.33

PM7_Electron_Affinity_ev -0.666

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 9.636

PM7_Global_Hardness_ev 4.818

PM7_Global_Softness_ev 0.20755500207555003

PM7_Chemical_Potential_ev -4.152

PM7_Electronigativity_ev 4.152

PM7_Back_Donation_Energy_ev -1.2045

PM7_Electrophilicity_ev 1.7890311332503113

OPENEYE_Name (4~{S},6~{E},7~{R},8~{R},8~{a}~{S})-8-methyl-6-[(2~{R})-2-methylhexylidene]-1,2,3,5,7,8~{a}-hexahydroindolizine-7,8-diol

SMILES C1(=CC(C)CCCC)CN2CCCC2C(C1O)(C)O

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

InChI 1/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3

InChI_3D 1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/b13-10+/t12-,14+,15-,16-/m1/s1

AuxInfo 1/0/N:11,12,10,13,14,4,15,5,6,2,3,16,1,8,7,9,17,18,19/rA:48cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s4;s1;s5;s7s8;s9;;;s11;s13;s14;s2s12s15;s3s6s8;s7;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:;-.8653,-.5012,0;.868,-.4979,0;3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;0,1.0058,0;1.736,1.0058,0;.868,1.5137,0;-.2595,2.8521,0;-.8583,-5.5012,0;-1.8639,-1.5026,0;-.8597,-4.5012,0;-.8611,-3.5012,0;-.8625,-2.5012,0;-.8639,-1.5012,0;1.736,-.0013,0;-.9845,.8302,0;1.5123,2.2785,0;-1.2987,-.2518,0;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;-.1728,1.475,0;1.3023,.7571,0;.1229,3.1742,0;-.5816,3.2345,0;-.6419,2.53,0;-.3583,-5.5005,0;-1.3583,-5.5019,0;-.8576,-6.0012,0;-1.8632,-2.0026,0;-1.8646,-1.0026,0;-2.3639,-1.5033,0;-1.3597,-4.5019,0;-.3597,-4.5005,0;-1.3611,-3.5019,0;-.3611,-3.5005,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.3639,-1.5005,0;-1.3066,1.2126,0;1.3422,2.7487,0;

Duplicates ChEBI182171_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p0.sdf

Formula	C₁₆H₂₉NO₂
MW	267.41
InChIKey	LWXKAVPXEDNHLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.2669
PSA	43.7
MR	83.4966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.7323
PM7_Total_Energy_ev	-3134.20632
PM7_Electronic_Energy_ev	-24900.45774
PM7_Dipole_Debye	2.84678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	0.666
PM7_COSMO_Area_square_ang	318.22
PM7_COSMO_Volue_cubic_ang	369.33
PM7_Electron_Affinity_ev	-0.666
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	9.636
PM7_Global_Hardness_ev	4.818
PM7_Global_Softness_ev	0.20755500207555003
PM7_Chemical_Potential_ev	-4.152
PM7_Electronigativity_ev	4.152
PM7_Back_Donation_Energy_ev	-1.2045
PM7_Electrophilicity_ev	1.7890311332503113
OPENEYE_Name	(4~{S},6~{E},7~{R},8~{R},8~{a}~{S})-8-methyl-6-[(2~{R})-2-methylhexylidene]-1,2,3,5,7,8~{a}-hexahydroindolizine-7,8-diol
SMILES	C1(=CC(C)CCCC)CN2CCCC2C(C1O)(C)O
Canonical_SMILES	CCCC[C@H](/C=C/1CN2CCC[C@H]2[C@@]([C@@H]1O)(C)O)C
InChI	1/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3
InChI_3D	1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/b13-10+/t12-,14+,15-,16-/m1/s1
AuxInfo	1/0/N:11,12,10,13,14,4,15,5,6,2,3,16,1,8,7,9,17,18,19/rA:48cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s4;s1;s5;s7s8;s9;;;s11;s13;s14;s2s12s15;s3s6s8;s7;s9;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:;-.8653,-.5012,0;.868,-.4979,0;3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;0,1.0058,0;1.736,1.0058,0;.868,1.5137,0;-.2595,2.8521,0;-.8583,-5.5012,0;-1.8639,-1.5026,0;-.8597,-4.5012,0;-.8611,-3.5012,0;-.8625,-2.5012,0;-.8639,-1.5012,0;1.736,-.0013,0;-.9845,.8302,0;1.5123,2.2785,0;-1.2987,-.2518,0;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;-.1728,1.475,0;1.3023,.7571,0;.1229,3.1742,0;-.5816,3.2345,0;-.6419,2.53,0;-.3583,-5.5005,0;-1.3583,-5.5019,0;-.8576,-6.0012,0;-1.8632,-2.0026,0;-1.8646,-1.0026,0;-2.3639,-1.5033,0;-1.3597,-4.5019,0;-.3597,-4.5005,0;-1.3611,-3.5019,0;-.3611,-3.5005,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.3639,-1.5005,0;-1.3066,1.2126,0;1.3422,2.7487,0;
Duplicates	ChEBI182171_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p0.sdf