CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191475_s0 (105275)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey RAFAKSIGGWRDFJ-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 1.36

logP 3.3687

PSA 40.46

MR 75.1206

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.15084

PM7_Total_Energy_ev -2783.95479

PM7_Electronic_Energy_ev -19254.77843

PM7_Dipole_Debye 4.10462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev 0.893

PM7_COSMO_Area_square_ang 311.61

PM7_COSMO_Volue_cubic_ang 351.59

PM7_Electron_Affinity_ev -0.893

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 10.131

PM7_Global_Hardness_ev 5.0655

PM7_Global_Softness_ev 0.19741387819563716

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.266375

PM7_Electrophilicity_ev 1.7184637498766164

OPENEYE_Name (2~{E},6~{E},9~{S})-3,7,11-trimethyldodeca-2,6,10-triene-1,9-diol

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

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

InChI 1/C15H26O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,15-17H,5-6,9,11H2,1-4H3

InChI_3D 1S/C15H26O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,15-17H,5-6,9,11H2,1-4H3/b13-8+,14-7+/t15-/m1/s1

AuxInfo 1/0/N:9,10,8,7,11,14,1,2,12,3,13,6,5,4,15,16,17/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;d3;s4;s5;s6;s6;s1;s2;s4;s5s11;s3s13;s12;s15;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;-1,3.4641,0;1,-3.4641,0;-.5,-.866,0;-1.5,2.5981,0;2,-3.4641,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,-2.5981,0;2.5,-4.3301,0;-.5,.866,0;0,3.4641,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;1,3.4641,0;1.366,-2.0981,0;.5,0,0;-1.25,3.8971,0;.75,-3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;1.25,3.0311,0;1.366,-1.5981,0;

Duplicates ChEBI191475_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191475_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191475_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191475_s0.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	RAFAKSIGGWRDFJ-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	1.36
logP	3.3687
PSA	40.46
MR	75.1206
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.15084
PM7_Total_Energy_ev	-2783.95479
PM7_Electronic_Energy_ev	-19254.77843
PM7_Dipole_Debye	4.10462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	0.893
PM7_COSMO_Area_square_ang	311.61
PM7_COSMO_Volue_cubic_ang	351.59
PM7_Electron_Affinity_ev	-0.893
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	10.131
PM7_Global_Hardness_ev	5.0655
PM7_Global_Softness_ev	0.19741387819563716
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.266375
PM7_Electrophilicity_ev	1.7184637498766164
OPENEYE_Name	(2~{E},6~{E},9~{S})-3,7,11-trimethyldodeca-2,6,10-triene-1,9-diol
SMILES	C(=C(C)CC(C=C(C)C)O)CCC(=CCO)C
Canonical_SMILES	OC/C=C(/CC/C=C(/C[C@@H](C=C(C)C)O)C)C
InChI	1/C15H26O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,15-17H,5-6,9,11H2,1-4H3
InChI_3D	1S/C15H26O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,15-17H,5-6,9,11H2,1-4H3/b13-8+,14-7+/t15-/m1/s1
AuxInfo	1/0/N:9,10,8,7,11,14,1,2,12,3,13,6,5,4,15,16,17/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;d3;s4;s5;s6;s6;s1;s2;s4;s5s11;s3s13;s12;s15;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;-1,3.4641,0;1,-3.4641,0;-.5,-.866,0;-1.5,2.5981,0;2,-3.4641,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,-2.5981,0;2.5,-4.3301,0;-.5,.866,0;0,3.4641,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;1,3.4641,0;1.366,-2.0981,0;.5,0,0;-1.25,3.8971,0;.75,-3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;1.25,3.0311,0;1.366,-1.5981,0;
Duplicates	ChEBI191475_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191475_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191475_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191475_s0.sdf