CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178282 (94412)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey XJELJGCMEUSYKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 33

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 10.23

logP 10.6127

PSA 72.83

MR 190.475

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.07252

PM7_Total_Energy_ev -7131.03071

PM7_Electronic_Energy_ev -88096.20414

PM7_Dipole_Debye 5.05091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 597.73

PM7_COSMO_Volue_cubic_ang 910.3

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 10.532

PM7_Global_Hardness_ev 5.266

PM7_Global_Softness_ev 0.189897455374098

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.3165

PM7_Electrophilicity_ev 1.8700953285225979

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate

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

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

InChI 1/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3

InChI_3D 1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1

AuxInfo 1/0/N:15,16,21,27,9,29,7,23,19,11,5,12,3,24,17,1,2,18,4,6,20,8,30,10,22,34,28,36,33,35,31,32,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23s27;s24;s25;s26;s28s31;s30;s32;s34s35;;;s37s38;d13;d14;s37;s13s38;s14s39;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;s38;s39;s42;/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;-1,5.1962,0;-5.5,-2.5981,0;-14,-11.7321,0;-14.866,-11.2321,0;-11.5,-2.5981,0;-14.866,-3.2321,0;-2,6.9282,0;-14,-15.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-14,-12.7321,0;-14.866,-10.2321,0;-10.5,-2.5981,0;-14.866,-4.2321,0;-14,-14.7321,0;-7.5,-2.5981,0;-14,-13.7321,0;-14.866,-9.2321,0;-9.5,-2.5981,0;-14.866,-5.2321,0;-8.5,-2.5981,0;-14.866,-8.2321,0;-14.866,-6.2321,0;-14.866,-7.2321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;-12,-3.4641,0;-15.732,-2.7321,0;-16,-1.7321,0;-12,-1.7321,0;-14,-2.7321,0;.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;-.5,5.1962,0;-5.25,-3.0311,0;-13.567,-11.4821,0;-15.299,-11.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.5,-15.7321,0;-13.5,-15.7321,0;-14,-16.2321,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.5,-12.7321,0;-13.5,-12.7321,0;-14.366,-10.2321,0;-15.366,-10.2321,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-15.366,-4.2321,0;-14.366,-4.2321,0;-13.5,-14.7321,0;-14.5,-14.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-14.5,-13.7321,0;-13.5,-13.7321,0;-14.366,-9.2321,0;-15.366,-9.2321,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-15.366,-5.2321,0;-14.366,-5.2321,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-14.366,-8.2321,0;-15.366,-8.2321,0;-15.366,-6.2321,0;-14.366,-6.2321,0;-14.366,-7.2321,0;-15.366,-7.2321,0;-15,-1.2321,0;-15,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-14,-1.2321,0;-16.25,-1.299,0;

Duplicates ChEBI178282

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178282.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	XJELJGCMEUSYKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	33
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	10.23
logP	10.6127
PSA	72.83
MR	190.475
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.07252
PM7_Total_Energy_ev	-7131.03071
PM7_Electronic_Energy_ev	-88096.20414
PM7_Dipole_Debye	5.05091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	597.73
PM7_COSMO_Volue_cubic_ang	910.3
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	10.532
PM7_Global_Hardness_ev	5.266
PM7_Global_Softness_ev	0.189897455374098
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.3165
PM7_Electrophilicity_ev	1.8700953285225979
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCC)CC=CCC=CCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3
InChI_3D	1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1
AuxInfo	1/0/N:15,16,21,27,9,29,7,23,19,11,5,12,3,24,17,1,2,18,4,6,20,8,30,10,22,34,28,36,33,35,31,32,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23s27;s24;s25;s26;s28s31;s30;s32;s34s35;;;s37s38;d13;d14;s37;s13s38;s14s39;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;s38;s39;s42;/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;-1,5.1962,0;-5.5,-2.5981,0;-14,-11.7321,0;-14.866,-11.2321,0;-11.5,-2.5981,0;-14.866,-3.2321,0;-2,6.9282,0;-14,-15.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-14,-12.7321,0;-14.866,-10.2321,0;-10.5,-2.5981,0;-14.866,-4.2321,0;-14,-14.7321,0;-7.5,-2.5981,0;-14,-13.7321,0;-14.866,-9.2321,0;-9.5,-2.5981,0;-14.866,-5.2321,0;-8.5,-2.5981,0;-14.866,-8.2321,0;-14.866,-6.2321,0;-14.866,-7.2321,0;-15,-1.7321,0;-13,-1.7321,0;-14,-1.7321,0;-12,-3.4641,0;-15.732,-2.7321,0;-16,-1.7321,0;-12,-1.7321,0;-14,-2.7321,0;.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;-.5,5.1962,0;-5.25,-3.0311,0;-13.567,-11.4821,0;-15.299,-11.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.5,-15.7321,0;-13.5,-15.7321,0;-14,-16.2321,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.5,-12.7321,0;-13.5,-12.7321,0;-14.366,-10.2321,0;-15.366,-10.2321,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-15.366,-4.2321,0;-14.366,-4.2321,0;-13.5,-14.7321,0;-14.5,-14.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-14.5,-13.7321,0;-13.5,-13.7321,0;-14.366,-9.2321,0;-15.366,-9.2321,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-15.366,-5.2321,0;-14.366,-5.2321,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-14.366,-8.2321,0;-15.366,-8.2321,0;-15.366,-6.2321,0;-14.366,-6.2321,0;-14.366,-7.2321,0;-15.366,-7.2321,0;-15,-1.2321,0;-15,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-14,-1.2321,0;-16.25,-1.299,0;
Duplicates	ChEBI178282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178282.sdf