CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178271 (94403)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey DSPKXVYJORTNRJ-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 -254.86764

PM7_Total_Energy_ev -7131.07865

PM7_Electronic_Energy_ev -90332.26936

PM7_Dipole_Debye 2.0054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev 0.903

PM7_COSMO_Area_square_ang 582.76

PM7_COSMO_Volue_cubic_ang 930.32

PM7_Electron_Affinity_ev -0.903

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 10.314

PM7_Global_Hardness_ev 5.157

PM7_Global_Softness_ev 0.19391118867558657

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.28925

PM7_Electrophilicity_ev 1.7545584642233858

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(~{Z})-tetradec-5-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(COC(=O)CCCC=CCCCCCCCC)O)CC=CCC=CCC

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

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

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

AuxInfo 1/0/N:15,16,21,27,9,32,7,35,19,36,5,34,3,30,17,1,2,18,4,6,20,8,24,10,12,22,11,29,23,33,28,31,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s23s25;s22;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;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-17.5,-2.5981,0;-18,-3.4641,0;-13.5,-2.5981,0;-8.5,-4.3301,0;-2,6.9282,0;-26,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-16.5,-2.5981,0;-19,-3.4641,0;-14.5,-2.5981,0;-7.5,-4.3301,0;-25,-3.4641,0;-15.5,-2.5981,0;-4.5,-4.3301,0;-20,-3.4641,0;-6.5,-4.3301,0;-24,-3.4641,0;-5.5,-4.3301,0;-21,-3.4641,0;-23,-3.4641,0;-22,-3.4641,0;-12,-3.4641,0;-10,-3.4641,0;-11,-3.4641,0;-13,-1.7321,0;-9,-5.1962,0;-11,-4.4641,0;-13,-3.4641,0;-9,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-17.75,-2.1651,0;-17.75,-3.8971,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-26,-2.9641,0;-26,-3.9641,0;-26.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-19,-2.9641,0;-19,-3.9641,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-25,-3.9641,0;-25,-2.9641,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-20,-2.9641,0;-20,-3.9641,0;-6.5,-4.8301,0;-6.5,-3.8301,0;-24,-3.9641,0;-24,-2.9641,0;-5.5,-3.8301,0;-5.5,-4.8301,0;-21,-2.9641,0;-21,-3.9641,0;-23,-3.9641,0;-23,-2.9641,0;-22,-2.9641,0;-22,-3.9641,0;-12,-2.9641,0;-12,-3.9641,0;-10,-3.9641,0;-10,-2.9641,0;-11,-2.9641,0;-11.433,-4.7141,0;

Duplicates ChEBI178271

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178271.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	DSPKXVYJORTNRJ-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	-254.86764
PM7_Total_Energy_ev	-7131.07865
PM7_Electronic_Energy_ev	-90332.26936
PM7_Dipole_Debye	2.0054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	0.903
PM7_COSMO_Area_square_ang	582.76
PM7_COSMO_Volue_cubic_ang	930.32
PM7_Electron_Affinity_ev	-0.903
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	10.314
PM7_Global_Hardness_ev	5.157
PM7_Global_Softness_ev	0.19391118867558657
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.28925
PM7_Electrophilicity_ev	1.7545584642233858
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(~{Z})-tetradec-5-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(COC(=O)CCCC=CCCCCCCCC)O)CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCC(=O)OC[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24-25,27,37,40H,3-4,6,8-10,12,14-15,18,21,23,26,28-36H2,1-2H3
InChI_3D	1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24-25,27,37,40H,3-4,6,8-10,12,14-15,18,21,23,26,28-36H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,24-22-,27-25-/t37-/m1/s1
AuxInfo	1/0/N:15,16,21,27,9,32,7,35,19,36,5,34,3,30,17,1,2,18,4,6,20,8,24,10,12,22,11,29,23,33,28,31,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s23s25;s22;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;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-17.5,-2.5981,0;-18,-3.4641,0;-13.5,-2.5981,0;-8.5,-4.3301,0;-2,6.9282,0;-26,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-16.5,-2.5981,0;-19,-3.4641,0;-14.5,-2.5981,0;-7.5,-4.3301,0;-25,-3.4641,0;-15.5,-2.5981,0;-4.5,-4.3301,0;-20,-3.4641,0;-6.5,-4.3301,0;-24,-3.4641,0;-5.5,-4.3301,0;-21,-3.4641,0;-23,-3.4641,0;-22,-3.4641,0;-12,-3.4641,0;-10,-3.4641,0;-11,-3.4641,0;-13,-1.7321,0;-9,-5.1962,0;-11,-4.4641,0;-13,-3.4641,0;-9,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-17.75,-2.1651,0;-17.75,-3.8971,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-26,-2.9641,0;-26,-3.9641,0;-26.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-19,-2.9641,0;-19,-3.9641,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-25,-3.9641,0;-25,-2.9641,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-20,-2.9641,0;-20,-3.9641,0;-6.5,-4.8301,0;-6.5,-3.8301,0;-24,-3.9641,0;-24,-2.9641,0;-5.5,-3.8301,0;-5.5,-4.8301,0;-21,-2.9641,0;-21,-3.9641,0;-23,-3.9641,0;-23,-2.9641,0;-22,-2.9641,0;-22,-3.9641,0;-12,-2.9641,0;-12,-3.9641,0;-10,-3.9641,0;-10,-2.9641,0;-11,-2.9641,0;-11.433,-4.7141,0;
Duplicates	ChEBI178271
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178271.sdf