CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190988_s0 (104854)

Formula C₃₈H₆₂O₄

MW 582.91

InChIKey BHZRRHAUVNKVMQ-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 31

Unbranched_Chain 21

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 11.57

logP 11.5519

PSA 63.6

MR 184.993

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.87523

PM7_Total_Energy_ev -6686.05086

PM7_Electronic_Energy_ev -77262.6138

PM7_Dipole_Debye 1.6403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev 0.577

PM7_COSMO_Area_square_ang 636.71

PM7_COSMO_Volue_cubic_ang 862.97

PM7_Electron_Affinity_ev -0.577

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 10.079

PM7_Global_Hardness_ev 5.0395

PM7_Global_Softness_ev 0.19843238416509573

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.259875

PM7_Electrophilicity_ev 1.9757819476138505

OPENEYE_Name (2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(C(=O)O)CCCCCCCCCCCCCC

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

InChI 1/C38H62O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(39)42-36(38(40)41)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,36H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-35H2,1-2H3,(H,40,41)/f/h40H

InChI_3D 1S/C38H62O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(39)42-36(38(40)41)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,36H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-35H2,1-2H3,(H,40,41)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-/t36-/m0/s1

AuxInfo 1/1/N:15,16,22,25,11,26,9,27,20,28,7,29,5,30,18,31,3,1,17,2,4,19,6,32,8,33,21,34,10,35,12,36,23,37,24,38,13,14,39,40,41,42/E:(40,41)/F:15,16,22,25,11,26,9,27,20,28,7,29,5,30,18,31,3,1,17,2,4,19,6,32,8,33,21,34,10,35,12,36,23,37,24,38,13,14,39,41,40,42/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s14s37;d13;d14;s14;s13s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;10,3.4641,0;-4.5,-4.3301,0;9,-10.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9,-9.5359,0;9,-8.5359,0;9,-7.5359,0;9,-6.5359,0;9,-5.5359,0;9,-4.5359,0;9,-3.5359,0;9,-2.5359,0;9,-1.5359,0;9,-.5359,0;9,.4641,0;9,1.4641,0;9,2.4641,0;9,3.4641,0;8,5.1962,0;10.5,4.3301,0;10.5,2.5981,0;8,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.5,-10.5359,0;9.5,-10.5359,0;9,-11.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;9.5,-9.5359,0;8.5,-9.5359,0;9.5,-8.5359,0;8.5,-8.5359,0;9.5,-7.5359,0;8.5,-7.5359,0;9.5,-6.5359,0;8.5,-6.5359,0;9.5,-5.5359,0;8.5,-5.5359,0;9.5,-4.5359,0;8.5,-4.5359,0;9.5,-3.5359,0;8.5,-3.5359,0;9.5,-2.5359,0;8.5,-2.5359,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,-.5359,0;8.5,-.5359,0;9.5,.4641,0;8.5,.4641,0;9.5,1.4641,0;8.5,1.4641,0;9.5,2.4641,0;8.5,2.4641,0;9,3.9641,0;11,2.5981,0;

Duplicates ChEBI190988_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190988_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190988_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190988_s0.sdf

Formula	C₃₈H₆₂O₄
MW	582.91
InChIKey	BHZRRHAUVNKVMQ-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	31
Unbranched_Chain	21
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	11.57
logP	11.5519
PSA	63.6
MR	184.993
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.87523
PM7_Total_Energy_ev	-6686.05086
PM7_Electronic_Energy_ev	-77262.6138
PM7_Dipole_Debye	1.6403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	0.577
PM7_COSMO_Area_square_ang	636.71
PM7_COSMO_Volue_cubic_ang	862.97
PM7_Electron_Affinity_ev	-0.577
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	10.079
PM7_Global_Hardness_ev	5.0395
PM7_Global_Softness_ev	0.19843238416509573
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.259875
PM7_Electrophilicity_ev	1.9757819476138505
OPENEYE_Name	(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(C(=O)O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](C(=O)O)OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C38H62O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(39)42-36(38(40)41)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,36H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-35H2,1-2H3,(H,40,41)/f/h40H
InChI_3D	1S/C38H62O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(39)42-36(38(40)41)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,36H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-35H2,1-2H3,(H,40,41)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-/t36-/m0/s1
AuxInfo	1/1/N:15,16,22,25,11,26,9,27,20,28,7,29,5,30,18,31,3,1,17,2,4,19,6,32,8,33,21,34,10,35,12,36,23,37,24,38,13,14,39,40,41,42/E:(40,41)/F:15,16,22,25,11,26,9,27,20,28,7,29,5,30,18,31,3,1,17,2,4,19,6,32,8,33,21,34,10,35,12,36,23,37,24,38,13,14,39,41,40,42/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s14s37;d13;d14;s14;s13s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;10,3.4641,0;-4.5,-4.3301,0;9,-10.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9,-9.5359,0;9,-8.5359,0;9,-7.5359,0;9,-6.5359,0;9,-5.5359,0;9,-4.5359,0;9,-3.5359,0;9,-2.5359,0;9,-1.5359,0;9,-.5359,0;9,.4641,0;9,1.4641,0;9,2.4641,0;9,3.4641,0;8,5.1962,0;10.5,4.3301,0;10.5,2.5981,0;8,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.5,-10.5359,0;9.5,-10.5359,0;9,-11.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;9.5,-9.5359,0;8.5,-9.5359,0;9.5,-8.5359,0;8.5,-8.5359,0;9.5,-7.5359,0;8.5,-7.5359,0;9.5,-6.5359,0;8.5,-6.5359,0;9.5,-5.5359,0;8.5,-5.5359,0;9.5,-4.5359,0;8.5,-4.5359,0;9.5,-3.5359,0;8.5,-3.5359,0;9.5,-2.5359,0;8.5,-2.5359,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,-.5359,0;8.5,-.5359,0;9.5,.4641,0;8.5,.4641,0;9.5,1.4641,0;8.5,1.4641,0;9.5,2.4641,0;8.5,2.4641,0;9,3.9641,0;11,2.5981,0;
Duplicates	ChEBI190988_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190988_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190988_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190988_s0.sdf