CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178268 (94400)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey XJJBSSJHWZLHHT-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 19

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 -254.43592

PM7_Total_Energy_ev -7131.07271

PM7_Electronic_Energy_ev -89020.28571

PM7_Dipole_Debye 1.6423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev 0.807

PM7_COSMO_Area_square_ang 580.72

PM7_COSMO_Volue_cubic_ang 925.98

PM7_Electron_Affinity_ev -0.807

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 10.393

PM7_Global_Hardness_ev 5.1965

PM7_Global_Softness_ev 0.192437217357837

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.299125

PM7_Electrophilicity_ev 1.853912272683537

OPENEYE_Name [(2~{R})-3-[(~{Z})-hexadec-7-enoyl]oxy-2-hydroxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCC=CCCCCCCCC)O)CC=CCC=CCC

Canonical_SMILES CCCCCCCC/C=CCCCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)O

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

InChI_3D 1S/C39H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,26,28,37,40H,3-4,6,8-10,12,14-16,19,24-25,27,29-36H2,1-2H3/b7-5-,13-11-,18-17-,22-20-,23-21-,28-26-/t37-/m1/s1

AuxInfo 1/0/N:15,16,21,27,9,32,7,35,19,36,5,34,3,30,17,24,1,2,18,4,12,6,11,20,23,8,29,10,33,22,31,28,26,25,38,37,39,14,13,42,41,40,44,43/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s25;s23;s24;s26;s27;s29s31;s30;s32;s34s35;;;s37s38;d13;d14;s39;s13s37;s14s38;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;-20.5,-.866,0;-21,-1.7321,0;-9.5,-2.5981,0;-14.5,-.866,0;-2,6.9282,0;-29,-1.7321,0;-.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;-19.5,-.866,0;-22,-1.7321,0;-8.5,-2.5981,0;-15.5,-.866,0;-28,-1.7321,0;-7.5,-2.5981,0;-18.5,-.866,0;-23,-1.7321,0;-16.5,-.866,0;-27,-1.7321,0;-17.5,-.866,0;-24,-1.7321,0;-26,-1.7321,0;-25,-1.7321,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-14,0,0;-12,-.7321,0;-10,-1.7321,0;-14,-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;-.5,5.1962,0;-5.25,-3.0311,0;-20.75,-.433,0;-20.75,-2.1651,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-29,-1.2321,0;-29,-2.2321,0;-29.5,-1.7321,0;-.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;-19.5,-1.366,0;-19.5,-.366,0;-22,-1.2321,0;-22,-2.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-15.5,-.366,0;-15.5,-1.366,0;-28,-2.2321,0;-28,-1.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-18.5,-1.366,0;-18.5,-.366,0;-23,-1.2321,0;-23,-2.2321,0;-16.5,-.366,0;-16.5,-1.366,0;-27,-2.2321,0;-27,-1.2321,0;-17.5,-1.366,0;-17.5,-.366,0;-24,-1.2321,0;-24,-2.2321,0;-26,-2.2321,0;-26,-1.2321,0;-25,-1.2321,0;-25,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-11.567,-.4821,0;

Duplicates ChEBI178268

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178268.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	XJJBSSJHWZLHHT-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	19
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	-254.43592
PM7_Total_Energy_ev	-7131.07271
PM7_Electronic_Energy_ev	-89020.28571
PM7_Dipole_Debye	1.6423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	0.807
PM7_COSMO_Area_square_ang	580.72
PM7_COSMO_Volue_cubic_ang	925.98
PM7_Electron_Affinity_ev	-0.807
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	10.393
PM7_Global_Hardness_ev	5.1965
PM7_Global_Softness_ev	0.192437217357837
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.299125
PM7_Electrophilicity_ev	1.853912272683537
OPENEYE_Name	[(2~{R})-3-[(~{Z})-hexadec-7-enoyl]oxy-2-hydroxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCC=CCCCCCCCC)O)CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C39H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,26,28,37,40H,3-4,6,8-10,12,14-16,19,24-25,27,29-36H2,1-2H3
InChI_3D	1S/C39H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-23,26,28,37,40H,3-4,6,8-10,12,14-16,19,24-25,27,29-36H2,1-2H3/b7-5-,13-11-,18-17-,22-20-,23-21-,28-26-/t37-/m1/s1
AuxInfo	1/0/N:15,16,21,27,9,32,7,35,19,36,5,34,3,30,17,24,1,2,18,4,12,6,11,20,23,8,29,10,33,22,31,28,26,25,38,37,39,14,13,42,41,40,44,43/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s25;s23;s24;s26;s27;s29s31;s30;s32;s34s35;;;s37s38;d13;d14;s39;s13s37;s14s38;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;-20.5,-.866,0;-21,-1.7321,0;-9.5,-2.5981,0;-14.5,-.866,0;-2,6.9282,0;-29,-1.7321,0;-.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;-19.5,-.866,0;-22,-1.7321,0;-8.5,-2.5981,0;-15.5,-.866,0;-28,-1.7321,0;-7.5,-2.5981,0;-18.5,-.866,0;-23,-1.7321,0;-16.5,-.866,0;-27,-1.7321,0;-17.5,-.866,0;-24,-1.7321,0;-26,-1.7321,0;-25,-1.7321,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-14,0,0;-12,-.7321,0;-10,-1.7321,0;-14,-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;-.5,5.1962,0;-5.25,-3.0311,0;-20.75,-.433,0;-20.75,-2.1651,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-29,-1.2321,0;-29,-2.2321,0;-29.5,-1.7321,0;-.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;-19.5,-1.366,0;-19.5,-.366,0;-22,-1.2321,0;-22,-2.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-15.5,-.366,0;-15.5,-1.366,0;-28,-2.2321,0;-28,-1.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-18.5,-1.366,0;-18.5,-.366,0;-23,-1.2321,0;-23,-2.2321,0;-16.5,-.366,0;-16.5,-1.366,0;-27,-2.2321,0;-27,-1.2321,0;-17.5,-1.366,0;-17.5,-.366,0;-24,-1.2321,0;-24,-2.2321,0;-26,-2.2321,0;-26,-1.2321,0;-25,-1.2321,0;-25,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-11.567,-.4821,0;
Duplicates	ChEBI178268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178268.sdf