CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185699 (100298)

Formula C₄₃H₆₈O₅

MW 665.01

InChIKey WAENXTSOONTGEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 115

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 10.9

logP 11.7251

PSA 72.83

MR 208.755

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.94271

PM7_Total_Energy_ev -7675.39194

PM7_Electronic_Energy_ev -99329.07829

PM7_Dipole_Debye 1.56098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev 0.893

PM7_COSMO_Area_square_ang 638.64

PM7_COSMO_Volue_cubic_ang 1002

PM7_Electron_Affinity_ev -0.893

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 10.376

PM7_Global_Hardness_ev 5.188

PM7_Global_Softness_ev 0.19275250578257516

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.297

PM7_Electrophilicity_ev 1.7778551464919043

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-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=CCC=CCC)CC=CCC=CCC

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

InChI 1/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,41,44H,3-4,9-10,15-16,20,24-25,27,29-40H2,1-2H3

InChI_3D 1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,41,44H,3-4,9-10,15-16,20,24-25,27,29-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1

AuxInfo 1/0/N:19,20,27,28,13,14,9,10,23,24,5,7,3,8,21,26,1,12,2,22,4,6,16,25,30,11,34,15,38,29,40,33,39,37,35,36,31,32,41,42,43,17,18,46,44,45,47,48/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s7s10;s6s11;s8s12;s13s19;s14s20;s15;s16;s17;s18;s29;s30;s31;s32;s33s36;s34;s35;s38s39;;;s41s42;d17;d18;s41;s17s42;s18s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s42;s43;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.866,11.7679,0;-13,11.2679,0;-1.5,4.3301,0;-13.866,13.7679,0;-5,-1.7321,0;-13,9.2679,0;-1,5.1962,0;-14.7321,14.2679,0;-5.5,-2.5981,0;-12.134,8.7679,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-14.7321,16.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-13.866,12.7679,0;-4,-1.7321,0;-13,10.2679,0;-1.5,6.0622,0;-14.7321,15.2679,0;-6.5,-2.5981,0;-12.134,7.7679,0;-12.134,1.7679,0;-10.5,-2.5981,0;-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;-14.299,11.5179,0;-12.567,11.5179,0;-2,4.3301,0;-13.433,14.0179,0;-5.25,-1.299,0;-13.433,9.0179,0;-.5,5.1962,0;-15.1651,14.0179,0;-5.25,-3.0311,0;-11.701,9.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.2321,16.2679,0;-15.2321,16.2679,0;-14.7321,16.7679,0;-.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;-13.366,12.7679,0;-14.366,12.7679,0;-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;-14.2321,15.2679,0;-15.2321,15.2679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-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;-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 ChEBI185699

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185699.sdf

Formula	C₄₃H₆₈O₅
MW	665.01
InChIKey	WAENXTSOONTGEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	115
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	10.9
logP	11.7251
PSA	72.83
MR	208.755
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.94271
PM7_Total_Energy_ev	-7675.39194
PM7_Electronic_Energy_ev	-99329.07829
PM7_Dipole_Debye	1.56098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	0.893
PM7_COSMO_Area_square_ang	638.64
PM7_COSMO_Volue_cubic_ang	1002
PM7_Electron_Affinity_ev	-0.893
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	10.376
PM7_Global_Hardness_ev	5.188
PM7_Global_Softness_ev	0.19275250578257516
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.297
PM7_Electrophilicity_ev	1.7778551464919043
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-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=CCC=CCC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,41,44H,3-4,9-10,15-16,20,24-25,27,29-40H2,1-2H3
InChI_3D	1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,41,44H,3-4,9-10,15-16,20,24-25,27,29-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1
AuxInfo	1/0/N:19,20,27,28,13,14,9,10,23,24,5,7,3,8,21,26,1,12,2,22,4,6,16,25,30,11,34,15,38,29,40,33,39,37,35,36,31,32,41,42,43,17,18,46,44,45,47,48/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s7s10;s6s11;s8s12;s13s19;s14s20;s15;s16;s17;s18;s29;s30;s31;s32;s33s36;s34;s35;s38s39;;;s41s42;d17;d18;s41;s17s42;s18s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s42;s43;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.866,11.7679,0;-13,11.2679,0;-1.5,4.3301,0;-13.866,13.7679,0;-5,-1.7321,0;-13,9.2679,0;-1,5.1962,0;-14.7321,14.2679,0;-5.5,-2.5981,0;-12.134,8.7679,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-14.7321,16.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-13.866,12.7679,0;-4,-1.7321,0;-13,10.2679,0;-1.5,6.0622,0;-14.7321,15.2679,0;-6.5,-2.5981,0;-12.134,7.7679,0;-12.134,1.7679,0;-10.5,-2.5981,0;-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;-14.299,11.5179,0;-12.567,11.5179,0;-2,4.3301,0;-13.433,14.0179,0;-5.25,-1.299,0;-13.433,9.0179,0;-.5,5.1962,0;-15.1651,14.0179,0;-5.25,-3.0311,0;-11.701,9.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.2321,16.2679,0;-15.2321,16.2679,0;-14.7321,16.7679,0;-.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;-13.366,12.7679,0;-14.366,12.7679,0;-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;-14.2321,15.2679,0;-15.2321,15.2679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-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;-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	ChEBI185699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185699.sdf