CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179083 (95128)

Formula C₄₂H₆₈O₅

MW 653

InChIKey FSAPHEIJIFGWAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 35

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.06

logP 11.559

PSA 72.83

MR 204.422

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.9907

PM7_Total_Energy_ev -7553.14097

PM7_Electronic_Energy_ev -92368.26151

PM7_Dipole_Debye 4.54817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev 0.819

PM7_COSMO_Area_square_ang 705.66

PM7_COSMO_Volue_cubic_ang 990.51

PM7_Electron_Affinity_ev -0.819

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 10.437

PM7_Global_Hardness_ev 5.2185

PM7_Global_Softness_ev 0.19162594615310913

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.304625

PM7_Electrophilicity_ev 1.8545176056338029

OPENEYE_Name [(1~{S})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate

SMILES C(=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCC)CC=CCC=CCC

Canonical_SMILES CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C42H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,40,43H,3-4,6,8-9,14-15,20,23-24,26,28-39H2,1-2H3

InChI_3D 1S/C42H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,40,43H,3-4,6,8-9,14-15,20,23-24,26,28-39H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-/t40-/m0/s1

AuxInfo 1/0/N:17,18,24,30,11,31,7,26,21,13,5,9,3,23,19,10,1,14,2,20,4,6,22,27,8,33,12,37,25,39,32,38,36,34,35,28,29,40,41,42,15,16,45,43,44,46,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s26s30;s25;s27;s28;s29;s32s35;s33;s34;s37s38;;;s40s41;d15;d16;s40;s15s41;s16s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s38;s39;s39;s40;s40;s41;s41;s42;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-13,11.2679,0;-13,9.2679,0;-1,5.1962,0;-5.5,-2.5981,0;-13.866,11.7679,0;-12.134,8.7679,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-13.866,15.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13,10.2679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-13.866,12.7679,0;-12.134,7.7679,0;-12.134,1.7679,0;-10.5,-2.5981,0;-13.866,14.7679,0;-13.866,13.7679,0;-7.5,-2.5981,0;-12.134,6.7679,0;-12.134,2.7679,0;-9.5,-2.5981,0;-8.5,-2.5981,0;-12.134,5.7679,0;-12.134,3.7679,0;-12.134,4.7679,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-11.268,.2679,0;-12,-3.4641,0;-13,-3.7321,0;-13,.2679,0;-12,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-12.567,11.5179,0;-13.433,9.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-14.299,11.5179,0;-11.701,9.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.366,15.7679,0;-14.366,15.7679,0;-13.866,16.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.5,10.2679,0;-12.5,10.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-13.366,12.7679,0;-14.366,12.7679,0;-12.634,7.7679,0;-11.634,7.7679,0;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-14.366,14.7679,0;-13.366,14.7679,0;-13.366,13.7679,0;-14.366,13.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.634,6.7679,0;-11.634,6.7679,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-12.634,5.7679,0;-11.634,5.7679,0;-11.634,3.7679,0;-12.634,3.7679,0;-12.634,4.7679,0;-11.634,4.7679,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;-13.433,-3.9821,0;

Duplicates ChEBI179083

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179083.sdf

Formula	C₄₂H₆₈O₅
MW	653
InChIKey	FSAPHEIJIFGWAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	35
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.06
logP	11.559
PSA	72.83
MR	204.422
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.9907
PM7_Total_Energy_ev	-7553.14097
PM7_Electronic_Energy_ev	-92368.26151
PM7_Dipole_Debye	4.54817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	0.819
PM7_COSMO_Area_square_ang	705.66
PM7_COSMO_Volue_cubic_ang	990.51
PM7_Electron_Affinity_ev	-0.819
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	10.437
PM7_Global_Hardness_ev	5.2185
PM7_Global_Softness_ev	0.19162594615310913
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.304625
PM7_Electrophilicity_ev	1.8545176056338029
OPENEYE_Name	[(1~{S})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCC)CC=CCC=CCC
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C42H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,40,43H,3-4,6,8-9,14-15,20,23-24,26,28-39H2,1-2H3
InChI_3D	1S/C42H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,40,43H,3-4,6,8-9,14-15,20,23-24,26,28-39H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-/t40-/m0/s1
AuxInfo	1/0/N:17,18,24,30,11,31,7,26,21,13,5,9,3,23,19,10,1,14,2,20,4,6,22,27,8,33,12,37,25,39,32,38,36,34,35,28,29,40,41,42,15,16,45,43,44,46,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s26s30;s25;s27;s28;s29;s32s35;s33;s34;s37s38;;;s40s41;d15;d16;s40;s15s41;s16s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s38;s39;s39;s40;s40;s41;s41;s42;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-13,11.2679,0;-13,9.2679,0;-1,5.1962,0;-5.5,-2.5981,0;-13.866,11.7679,0;-12.134,8.7679,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-13.866,15.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13,10.2679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-13.866,12.7679,0;-12.134,7.7679,0;-12.134,1.7679,0;-10.5,-2.5981,0;-13.866,14.7679,0;-13.866,13.7679,0;-7.5,-2.5981,0;-12.134,6.7679,0;-12.134,2.7679,0;-9.5,-2.5981,0;-8.5,-2.5981,0;-12.134,5.7679,0;-12.134,3.7679,0;-12.134,4.7679,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-11.268,.2679,0;-12,-3.4641,0;-13,-3.7321,0;-13,.2679,0;-12,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-12.567,11.5179,0;-13.433,9.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-14.299,11.5179,0;-11.701,9.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-13.366,15.7679,0;-14.366,15.7679,0;-13.866,16.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13.5,10.2679,0;-12.5,10.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-13.366,12.7679,0;-14.366,12.7679,0;-12.634,7.7679,0;-11.634,7.7679,0;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-14.366,14.7679,0;-13.366,14.7679,0;-13.366,13.7679,0;-14.366,13.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.634,6.7679,0;-11.634,6.7679,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-12.634,5.7679,0;-11.634,5.7679,0;-11.634,3.7679,0;-12.634,3.7679,0;-12.634,4.7679,0;-11.634,4.7679,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;-13.433,-3.9821,0;
Duplicates	ChEBI179083
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179083.sdf