CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188049 (102415)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey WSXRBDKQLAZFRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.1885

PSA 26.3

MR 74.082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.74472

PM7_Total_Energy_ev -2756.72402

PM7_Electronic_Energy_ev -19264.28598

PM7_Dipole_Debye 1.80575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev 0.938

PM7_COSMO_Area_square_ang 290.55

PM7_COSMO_Volue_cubic_ang 347.56

PM7_Electron_Affinity_ev -0.938

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 10.513

PM7_Global_Hardness_ev 5.2565

PM7_Global_Softness_ev 0.19024065442785124

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.314125

PM7_Electrophilicity_ev 1.7739410491772092

OPENEYE_Name [(4~{E},7~{Z},10~{Z})-trideca-4,7,10-trienyl] acetate

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

Canonical_SMILES CC/C=CC/C=CC/C=C/CCCOC(=O)C

InChI 1/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h4-5,7-8,10-11H,3,6,9,12-14H2,1-2H3

InChI_3D 1S/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h4-5,7-8,10-11H,3,6,9,12-14H2,1-2H3/b5-4-,8-7-,11-10+

AuxInfo 1/0/N:9,8,12,5,3,10,1,2,11,4,6,13,14,15,7,16,17/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;s7;;s1s3;s2s4;s5s9;s6;s13;s14;d7;s7s15;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;1.5,-2.5981,0;3,-6.9282,0;3.5,-7.7942,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;2.5,-4.3301,0;3,-5.1962,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.25,-3.0311,0;0,2.5981,0;1.75,-2.1651,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;1.567,-3.7141,0;2.433,-3.2141,0;2.067,-4.5801,0;2.933,-4.0801,0;2.567,-5.4462,0;3.433,-4.9462,0;

Duplicates ChEBI188049

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188049.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	WSXRBDKQLAZFRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.1885
PSA	26.3
MR	74.082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.74472
PM7_Total_Energy_ev	-2756.72402
PM7_Electronic_Energy_ev	-19264.28598
PM7_Dipole_Debye	1.80575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	0.938
PM7_COSMO_Area_square_ang	290.55
PM7_COSMO_Volue_cubic_ang	347.56
PM7_Electron_Affinity_ev	-0.938
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	10.513
PM7_Global_Hardness_ev	5.2565
PM7_Global_Softness_ev	0.19024065442785124
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.314125
PM7_Electrophilicity_ev	1.7739410491772092
OPENEYE_Name	[(4~{E},7~{Z},10~{Z})-trideca-4,7,10-trienyl] acetate
SMILES	C(=CCC=CCCCOC(=O)C)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=C/CCCOC(=O)C
InChI	1/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h4-5,7-8,10-11H,3,6,9,12-14H2,1-2H3
InChI_3D	1S/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h4-5,7-8,10-11H,3,6,9,12-14H2,1-2H3/b5-4-,8-7-,11-10+
AuxInfo	1/0/N:9,8,12,5,3,10,1,2,11,4,6,13,14,15,7,16,17/rA:41nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;s7;;s1s3;s2s4;s5s9;s6;s13;s14;d7;s7s15;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;1.5,-2.5981,0;3,-6.9282,0;3.5,-7.7942,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;2.5,-4.3301,0;3,-5.1962,0;2,-6.9282,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.25,-3.0311,0;0,2.5981,0;1.75,-2.1651,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;1.567,-3.7141,0;2.433,-3.2141,0;2.067,-4.5801,0;2.933,-4.0801,0;2.567,-5.4462,0;3.433,-4.9462,0;
Duplicates	ChEBI188049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188049.sdf