CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182171_p7 (97402)

Formula C₁₆H₃₀NO₂

MW 268.42

InChIKey LWXKAVPXEDNHLL-OXCZSKKNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.4811

PSA 44.9

MR 84.4593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.59845

PM7_Total_Energy_ev -3141.79021

PM7_Electronic_Energy_ev -25304.58203

PM7_Dipole_Debye 6.3111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.414

PM7_LUMO_Energy_ev -3.425

PM7_COSMO_Area_square_ang 320.62

PM7_COSMO_Volue_cubic_ang 372.42

PM7_Electron_Affinity_ev 3.425

PM7_Ionization_Energy_ev 13.414

PM7_Energy_Gap_ev 9.989

PM7_Global_Hardness_ev 4.9945

PM7_Global_Softness_ev 0.20022024226649315

PM7_Chemical_Potential_ev -8.4195

PM7_Electronigativity_ev 8.4195

PM7_Back_Donation_Energy_ev -1.248625

PM7_Electrophilicity_ev 7.096604289718691

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

SMILES C1(=CC(C)CCCC)C[NH+]2CCCC2C(C1O)(C)O

Canonical_SMILES CCCC[C@H](/C=C/1C[N@@H+]2CCC[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/p+1/fC16H30NO2/h17H/q+1

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/p+1/b13-10+/t12-,14+,15-,16-/m1/s1

AuxInfo 1/1/N:11,12,10,13,14,4,15,5,6,2,3,16,1,8,7,9,17,18,19/F:m/rA:49cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;2.1405,.2926,0;

Duplicates ChEBI182171_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p7.sdf

Formula	C₁₆H₃₀NO₂
MW	268.42
InChIKey	LWXKAVPXEDNHLL-OXCZSKKNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.4811
PSA	44.9
MR	84.4593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.59845
PM7_Total_Energy_ev	-3141.79021
PM7_Electronic_Energy_ev	-25304.58203
PM7_Dipole_Debye	6.3111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.414
PM7_LUMO_Energy_ev	-3.425
PM7_COSMO_Area_square_ang	320.62
PM7_COSMO_Volue_cubic_ang	372.42
PM7_Electron_Affinity_ev	3.425
PM7_Ionization_Energy_ev	13.414
PM7_Energy_Gap_ev	9.989
PM7_Global_Hardness_ev	4.9945
PM7_Global_Softness_ev	0.20022024226649315
PM7_Chemical_Potential_ev	-8.4195
PM7_Electronigativity_ev	8.4195
PM7_Back_Donation_Energy_ev	-1.248625
PM7_Electrophilicity_ev	7.096604289718691
OPENEYE_Name	(4~{S},6~{E},7~{R},8~{R},8~{a}~{S})-8-methyl-6-[(2~{R})-2-methylhexylidene]-2,3,4,5,7,8~{a}-hexahydro-1~{H}-indolizin-4-ium-7,8-diol
SMILES	C1(=CC(C)CCCC)C[NH+]2CCCC2C(C1O)(C)O
Canonical_SMILES	CCCC[C@H](/C=C/1C[N@@H+]2CCC[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/p+1/fC16H30NO2/h17H/q+1
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/p+1/b13-10+/t12-,14+,15-,16-/m1/s1
AuxInfo	1/1/N:11,12,10,13,14,4,15,5,6,2,3,16,1,8,7,9,17,18,19/F:m/rA:49cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;2.1405,.2926,0;
Duplicates	ChEBI182171_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182171_p7.sdf