CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190996_s0 (104863)

Formula C₃₂H₆₀O₄

MW 508.82

InChIKey HMJNODDWPSHXQZ-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 30

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.88

logP 10.3313

PSA 63.6

MR 158.521

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.17273

PM7_Total_Energy_ev -5925.03208

PM7_Electronic_Energy_ev -62914.60236

PM7_Dipole_Debye 1.82826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 582.16

PM7_COSMO_Volue_cubic_ang 756.42

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 10.267

PM7_Global_Hardness_ev 5.1335

PM7_Global_Softness_ev 0.19479887016655303

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.283375

PM7_Electrophilicity_ev 2.009769772085322

OPENEYE_Name (2~{S})-2-[(~{Z})-tetradec-9-enoyl]oxyoctadecanoic acid

SMILES C(=CCCCCCCCC(=O)OC(C(=O)O)CCCCCCCCCCCCCCCC)CCCC

Canonical_SMILES CCCCCCCCCCCCCCCC[C@@H](C(=O)O)OC(=O)CCCCCCC/C=CCCCC

InChI 1/C32H60O4/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-30(32(34)35)36-31(33)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,30H,3-9,11,13-29H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C32H60O4/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-30(32(34)35)36-31(33)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,30H,3-9,11,13-29H2,1-2H3,(H,34,35)/b12-10-/t30-/m0/s1

AuxInfo 1/1/N:6,5,11,10,15,12,18,7,20,1,21,2,22,8,23,24,25,13,26,27,16,28,19,29,17,30,14,31,9,32,3,4,33,34,35,36/E:(34,35)/F:6,5,11,10,15,12,18,7,20,1,21,2,22,8,23,24,25,13,26,27,16,28,19,29,17,30,14,31,9,32,3,4,33,35,34,36/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s5;s6;s7s10;s8;s9;s11;s13;s14;s15;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s4s31;d3;d4;s4;s3s32;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:;-.5,-.866,0;-8.5,-.866,0;-11,-1.732,0;-2,3.4641,0;-10,-17.732,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-1.5,2.5981,0;-10,-16.732,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10,-15.732,0;-3.5,-.866,0;-5.5,-.866,0;-10,-14.732,0;-4.5,-.866,0;-10,-13.732,0;-10,-12.732,0;-10,-11.732,0;-10,-10.732,0;-10,-9.732,0;-10,-8.732,0;-10,-7.732,0;-10,-6.732,0;-10,-5.732,0;-10,-4.732,0;-10,-3.732,0;-10,-2.732,0;-10,-1.732,0;-9,0,0;-11.5,-.866,0;-11.5,-2.5981,0;-9,-1.732,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.5,-17.732,0;-10.5,-17.732,0;-10,-18.232,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.5,-16.732,0;-9.5,-16.732,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-10.5,-15.732,0;-9.5,-15.732,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-10.5,-14.732,0;-9.5,-14.732,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5,-13.732,0;-9.5,-13.732,0;-10.5,-12.732,0;-9.5,-12.732,0;-10.5,-11.732,0;-9.5,-11.732,0;-10.5,-10.732,0;-9.5,-10.732,0;-10.5,-9.732,0;-9.5,-9.732,0;-10.5,-8.732,0;-9.5,-8.732,0;-10.5,-7.732,0;-9.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-5.732,0;-9.5,-5.732,0;-10.5,-4.732,0;-9.5,-4.732,0;-10.5,-3.732,0;-9.5,-3.732,0;-10.5,-2.732,0;-9.5,-2.732,0;-10,-1.232,0;-12,-2.5981,0;

Duplicates ChEBI190996_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190996_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190996_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190996_s0.sdf

Formula	C₃₂H₆₀O₄
MW	508.82
InChIKey	HMJNODDWPSHXQZ-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	30
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.88
logP	10.3313
PSA	63.6
MR	158.521
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.17273
PM7_Total_Energy_ev	-5925.03208
PM7_Electronic_Energy_ev	-62914.60236
PM7_Dipole_Debye	1.82826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	582.16
PM7_COSMO_Volue_cubic_ang	756.42
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	10.267
PM7_Global_Hardness_ev	5.1335
PM7_Global_Softness_ev	0.19479887016655303
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.283375
PM7_Electrophilicity_ev	2.009769772085322
OPENEYE_Name	(2~{S})-2-[(~{Z})-tetradec-9-enoyl]oxyoctadecanoic acid
SMILES	C(=CCCCCCCCC(=O)OC(C(=O)O)CCCCCCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC[C@@H](C(=O)O)OC(=O)CCCCCCC/C=CCCCC
InChI	1/C32H60O4/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-30(32(34)35)36-31(33)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,30H,3-9,11,13-29H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C32H60O4/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-30(32(34)35)36-31(33)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,30H,3-9,11,13-29H2,1-2H3,(H,34,35)/b12-10-/t30-/m0/s1
AuxInfo	1/1/N:6,5,11,10,15,12,18,7,20,1,21,2,22,8,23,24,25,13,26,27,16,28,19,29,17,30,14,31,9,32,3,4,33,34,35,36/E:(34,35)/F:6,5,11,10,15,12,18,7,20,1,21,2,22,8,23,24,25,13,26,27,16,28,19,29,17,30,14,31,9,32,3,4,33,35,34,36/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s5;s6;s7s10;s8;s9;s11;s13;s14;s15;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s4s31;d3;d4;s4;s3s32;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:;-.5,-.866,0;-8.5,-.866,0;-11,-1.732,0;-2,3.4641,0;-10,-17.732,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-1.5,2.5981,0;-10,-16.732,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-10,-15.732,0;-3.5,-.866,0;-5.5,-.866,0;-10,-14.732,0;-4.5,-.866,0;-10,-13.732,0;-10,-12.732,0;-10,-11.732,0;-10,-10.732,0;-10,-9.732,0;-10,-8.732,0;-10,-7.732,0;-10,-6.732,0;-10,-5.732,0;-10,-4.732,0;-10,-3.732,0;-10,-2.732,0;-10,-1.732,0;-9,0,0;-11.5,-.866,0;-11.5,-2.5981,0;-9,-1.732,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-9.5,-17.732,0;-10.5,-17.732,0;-10,-18.232,0;-.067,1.116,0;-.933,.616,0;-1.5,-1.366,0;-1.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-10.5,-16.732,0;-9.5,-16.732,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-10.5,-15.732,0;-9.5,-15.732,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-10.5,-14.732,0;-9.5,-14.732,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5,-13.732,0;-9.5,-13.732,0;-10.5,-12.732,0;-9.5,-12.732,0;-10.5,-11.732,0;-9.5,-11.732,0;-10.5,-10.732,0;-9.5,-10.732,0;-10.5,-9.732,0;-9.5,-9.732,0;-10.5,-8.732,0;-9.5,-8.732,0;-10.5,-7.732,0;-9.5,-7.732,0;-10.5,-6.732,0;-9.5,-6.732,0;-10.5,-5.732,0;-9.5,-5.732,0;-10.5,-4.732,0;-9.5,-4.732,0;-10.5,-3.732,0;-9.5,-3.732,0;-10.5,-2.732,0;-9.5,-2.732,0;-10,-1.232,0;-12,-2.5981,0;
Duplicates	ChEBI190996_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190996_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190996_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190996_s0.sdf