CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188536 (102841)

Formula C₁₅H₂₈O₃

MW 256.38

InChIKey RPMDDORIKABZOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.0395

PSA 43.37

MR 75.704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.6239

PM7_Total_Energy_ev -3108.08015

PM7_Electronic_Energy_ev -19607.2403

PM7_Dipole_Debye 4.91292

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.113

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 355.23

PM7_COSMO_Volue_cubic_ang 363.72

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 10.113

PM7_Energy_Gap_ev 10.913

PM7_Global_Hardness_ev 5.4565

PM7_Global_Softness_ev 0.18326766242096582

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.364125

PM7_Electrophilicity_ev 1.986895651974709

OPENEYE_Name methyl 13-oxotetradecanoate

SMILES C(=O)(C)CCCCCCCCCCCC(=O)OC

Canonical_SMILES COC(=O)CCCCCCCCCCCC(=O)C

InChI 1/C15H28O3/c1-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18-2/h3-13H2,1-2H3

InChI_3D 1S/C15H28O3/c1-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18-2/h3-13H2,1-2H3

AuxInfo 1/0/N:3,4,15,13,14,11,12,9,10,7,8,5,6,1,2,16,17,18/rA:46nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;d1;d2;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-6,10.3923,0;-.5,-.866,0;-7.5,11.2583,0;-.5,.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;1,0,0;-5.5,11.2583,0;-7,10.3923,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7.933,11.0083,0;-7.067,11.5083,0;-7.75,11.6913,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;

Duplicates ChEBI188536

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188536.sdf

Formula	C₁₅H₂₈O₃
MW	256.38
InChIKey	RPMDDORIKABZOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.0395
PSA	43.37
MR	75.704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.6239
PM7_Total_Energy_ev	-3108.08015
PM7_Electronic_Energy_ev	-19607.2403
PM7_Dipole_Debye	4.91292
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.113
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	355.23
PM7_COSMO_Volue_cubic_ang	363.72
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	10.113
PM7_Energy_Gap_ev	10.913
PM7_Global_Hardness_ev	5.4565
PM7_Global_Softness_ev	0.18326766242096582
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.364125
PM7_Electrophilicity_ev	1.986895651974709
OPENEYE_Name	methyl 13-oxotetradecanoate
SMILES	C(=O)(C)CCCCCCCCCCCC(=O)OC
Canonical_SMILES	COC(=O)CCCCCCCCCCCC(=O)C
InChI	1/C15H28O3/c1-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18-2/h3-13H2,1-2H3
InChI_3D	1S/C15H28O3/c1-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)18-2/h3-13H2,1-2H3
AuxInfo	1/0/N:3,4,15,13,14,11,12,9,10,7,8,5,6,1,2,16,17,18/rA:46nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;d1;d2;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-6,10.3923,0;-.5,-.866,0;-7.5,11.2583,0;-.5,.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;1,0,0;-5.5,11.2583,0;-7,10.3923,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7.933,11.0083,0;-7.067,11.5083,0;-7.75,11.6913,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;
Duplicates	ChEBI188536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188536.sdf