CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191584_s0 (105369)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey WPGYCMWKXXCJMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.3671

PSA 40.46

MR 75.1966

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.18552

PM7_Total_Energy_ev -2783.99356

PM7_Electronic_Energy_ev -20217.55689

PM7_Dipole_Debye 3.95913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 299.32

PM7_COSMO_Volue_cubic_ang 352.61

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 10.228

PM7_Global_Hardness_ev 5.114

PM7_Global_Softness_ev 0.19554165037152912

PM7_Chemical_Potential_ev -4.282

PM7_Electronigativity_ev 4.282

PM7_Back_Donation_Energy_ev -1.2785

PM7_Electrophilicity_ev 1.7926793116933908

OPENEYE_Name (3~{E},6~{Z},10~{R})-2,6,10-trimethyldodeca-3,6,11-triene-2,10-diol

SMILES C=CC(C)(CCC=C(C)CC=CC(C)(C)O)O

Canonical_SMILES C=C[C@@](CC/C=C(C/C=C/C(O)(C)C)/C)(O)C

InChI 1/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3

InChI_3D 1S/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3/b11-7+,13-10-/t15-/m0/s1

AuxInfo 1/0/N:1,7,9,10,8,2,3,12,11,5,4,13,6,15,14,17,16/E:(3,4)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;s6;;;;s3s6;s5;s12;s2s8s13;s4s9s10;s14;s15;s1;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;/rC:;1,0,0;-1.9641,-.134,0;-2.8301,-.634,0;-1.0981,2.366,0;-1.9641,1.866,0;-2.8301,2.366,0;2.366,.366,0;-1.8301,-1.634,0;-3.8301,-1.634,0;-1.9641,.866,0;-.2321,1.866,0;.634,1.366,0;1.5,.866,0;-2.8301,-1.634,0;2,1.7321,0;-2.8301,-2.634,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-1.5311,-.384,0;-3.2631,-.384,0;-1.0981,2.866,0;-2.5801,2.799,0;-3.0801,1.933,0;-3.2631,2.616,0;2.116,-.067,0;2.799,.116,0;2.616,.799,0;-1.8301,-1.134,0;-1.3301,-1.634,0;-1.8301,-2.134,0;-3.8301,-2.134,0;-3.8301,-1.134,0;-4.3301,-1.634,0;-1.4641,.866,0;-2.4641,.866,0;-.4821,1.433,0;.0179,2.299,0;.384,.933,0;.884,1.799,0;2.5,1.7321,0;-2.3971,-2.884,0;

Duplicates ChEBI191584_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191584_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191584_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191584_s0.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	WPGYCMWKXXCJMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.3671
PSA	40.46
MR	75.1966
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.18552
PM7_Total_Energy_ev	-2783.99356
PM7_Electronic_Energy_ev	-20217.55689
PM7_Dipole_Debye	3.95913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	299.32
PM7_COSMO_Volue_cubic_ang	352.61
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	10.228
PM7_Global_Hardness_ev	5.114
PM7_Global_Softness_ev	0.19554165037152912
PM7_Chemical_Potential_ev	-4.282
PM7_Electronigativity_ev	4.282
PM7_Back_Donation_Energy_ev	-1.2785
PM7_Electrophilicity_ev	1.7926793116933908
OPENEYE_Name	(3~{E},6~{Z},10~{R})-2,6,10-trimethyldodeca-3,6,11-triene-2,10-diol
SMILES	C=CC(C)(CCC=C(C)CC=CC(C)(C)O)O
Canonical_SMILES	C=C[C@@](CC/C=C(C/C=C/C(O)(C)C)/C)(O)C
InChI	1/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3
InChI_3D	1S/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3/b11-7+,13-10-/t15-/m0/s1
AuxInfo	1/0/N:1,7,9,10,8,2,3,12,11,5,4,13,6,15,14,17,16/E:(3,4)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;s6;;;;s3s6;s5;s12;s2s8s13;s4s9s10;s14;s15;s1;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;/rC:;1,0,0;-1.9641,-.134,0;-2.8301,-.634,0;-1.0981,2.366,0;-1.9641,1.866,0;-2.8301,2.366,0;2.366,.366,0;-1.8301,-1.634,0;-3.8301,-1.634,0;-1.9641,.866,0;-.2321,1.866,0;.634,1.366,0;1.5,.866,0;-2.8301,-1.634,0;2,1.7321,0;-2.8301,-2.634,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-1.5311,-.384,0;-3.2631,-.384,0;-1.0981,2.866,0;-2.5801,2.799,0;-3.0801,1.933,0;-3.2631,2.616,0;2.116,-.067,0;2.799,.116,0;2.616,.799,0;-1.8301,-1.134,0;-1.3301,-1.634,0;-1.8301,-2.134,0;-3.8301,-2.134,0;-3.8301,-1.134,0;-4.3301,-1.634,0;-1.4641,.866,0;-2.4641,.866,0;-.4821,1.433,0;.0179,2.299,0;.384,.933,0;.884,1.799,0;2.5,1.7321,0;-2.3971,-2.884,0;
Duplicates	ChEBI191584_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191584_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191584_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191584_s0.sdf