CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178493 (94626)

Formula C₄₃H₇₀O₅

MW 667.02

InChIKey QGHCVXKVIUFMDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 36

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 11.55

logP 11.9491

PSA 72.83

MR 209.229

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.32045

PM7_Total_Energy_ev -7703.17762

PM7_Electronic_Energy_ev -102375.38235

PM7_Dipole_Debye 0.54176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev 0.84

PM7_COSMO_Area_square_ang 638.84

PM7_COSMO_Volue_cubic_ang 993.85

PM7_Electron_Affinity_ev -0.84

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 10.262

PM7_Global_Hardness_ev 5.131

PM7_Global_Softness_ev 0.19489378288832587

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.28275

PM7_Electrophilicity_ev 1.7942585266030013

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)O

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

InChI 1/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26,28,41,44H,3-5,7,9-10,15-16,20,24-25,27,29-40H2,1-2H3

InChI_3D 1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26,28,41,44H,3-5,7,9-10,15-16,20,24-25,27,29-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1

AuxInfo 1/0/N:18,17,30,24,36,11,31,7,25,20,12,5,8,6,21,23,3,10,1,19,2,4,14,22,27,9,33,13,38,26,40,32,39,37,35,34,29,28,42,41,43,16,15,46,45,44,48,47/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s5s7;s3s8;s4s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25;s26;s27;s28;s29;s30s31;s32s34;s33;s35;s38s39;;;s41s42;d15;d16;s43;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;s42;s43;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;24,3.4641,0;23.5,2.5981,0;26,3.4641,0;-2.5,-.866,0;1.5,2.5981,0;21.5,2.5981,0;26.5,4.3301,0;-3,-1.7321,0;2,3.4641,0;21,1.7321,0;8,3.4641,0;13,1.7321,0;28.5,4.3301,0;-.5,-6.0622,0;-.5,.866,0;25,3.4641,0;-1.5,-.866,0;.5,2.5981,0;22.5,2.5981,0;27.5,4.3301,0;-2.5,-2.5981,0;3,3.4641,0;20,1.7321,0;7,3.4641,0;14,1.7321,0;-1,-5.1962,0;-2,-3.4641,0;4,3.4641,0;19,1.7321,0;6,3.4641,0;15,1.7321,0;-1.5,-4.3301,0;5,3.4641,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;8.5,4.3301,0;12.5,.866,0;10.5,1.5981,0;8.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;23.75,3.8971,0;23.75,2.1651,0;26.25,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;21.25,3.0311,0;26.25,4.7631,0;-3.5,-1.7321,0;1.75,3.8971,0;21.25,1.299,0;28.5,3.8301,0;28.5,4.8301,0;29,4.3301,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;25,2.9641,0;25,3.9641,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;22.5,3.0981,0;22.5,2.0981,0;27.5,3.8301,0;27.5,4.8301,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;20,2.2321,0;20,1.2321,0;7,3.9641,0;7,2.9641,0;14,1.2321,0;14,2.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;19,2.2321,0;19,1.2321,0;6,3.9641,0;6,2.9641,0;15,1.2321,0;15,2.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.9641,0;5,3.9641,0;18,2.2321,0;18,1.2321,0;16,1.2321,0;16,2.2321,0;17,2.2321,0;17,1.2321,0;9.5,3.0981,0;9.5,2.0981,0;11.5,2.0981,0;11.5,3.0981,0;10.5,3.0981,0;10.067,1.3481,0;

Duplicates ChEBI178493

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178493.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178493.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178493.sdf

Formula	C₄₃H₇₀O₅
MW	667.02
InChIKey	QGHCVXKVIUFMDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	36
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	11.55
logP	11.9491
PSA	72.83
MR	209.229
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.32045
PM7_Total_Energy_ev	-7703.17762
PM7_Electronic_Energy_ev	-102375.38235
PM7_Dipole_Debye	0.54176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	0.84
PM7_COSMO_Area_square_ang	638.84
PM7_COSMO_Volue_cubic_ang	993.85
PM7_Electron_Affinity_ev	-0.84
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	10.262
PM7_Global_Hardness_ev	5.131
PM7_Global_Softness_ev	0.19489378288832587
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.28275
PM7_Electrophilicity_ev	1.7942585266030013
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=CC/C=CC/C=CCC)O
InChI	1/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26,28,41,44H,3-5,7,9-10,15-16,20,24-25,27,29-40H2,1-2H3
InChI_3D	1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26,28,41,44H,3-5,7,9-10,15-16,20,24-25,27,29-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1
AuxInfo	1/0/N:18,17,30,24,36,11,31,7,25,20,12,5,8,6,21,23,3,10,1,19,2,4,14,22,27,9,33,13,38,26,40,32,39,37,35,34,29,28,42,41,43,16,15,46,45,44,48,47/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s5s7;s3s8;s4s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25;s26;s27;s28;s29;s30s31;s32s34;s33;s35;s38s39;;;s41s42;d15;d16;s43;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;s42;s43;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;24,3.4641,0;23.5,2.5981,0;26,3.4641,0;-2.5,-.866,0;1.5,2.5981,0;21.5,2.5981,0;26.5,4.3301,0;-3,-1.7321,0;2,3.4641,0;21,1.7321,0;8,3.4641,0;13,1.7321,0;28.5,4.3301,0;-.5,-6.0622,0;-.5,.866,0;25,3.4641,0;-1.5,-.866,0;.5,2.5981,0;22.5,2.5981,0;27.5,4.3301,0;-2.5,-2.5981,0;3,3.4641,0;20,1.7321,0;7,3.4641,0;14,1.7321,0;-1,-5.1962,0;-2,-3.4641,0;4,3.4641,0;19,1.7321,0;6,3.4641,0;15,1.7321,0;-1.5,-4.3301,0;5,3.4641,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;8.5,4.3301,0;12.5,.866,0;10.5,1.5981,0;8.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;23.75,3.8971,0;23.75,2.1651,0;26.25,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;21.25,3.0311,0;26.25,4.7631,0;-3.5,-1.7321,0;1.75,3.8971,0;21.25,1.299,0;28.5,3.8301,0;28.5,4.8301,0;29,4.3301,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;25,2.9641,0;25,3.9641,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;22.5,3.0981,0;22.5,2.0981,0;27.5,3.8301,0;27.5,4.8301,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;20,2.2321,0;20,1.2321,0;7,3.9641,0;7,2.9641,0;14,1.2321,0;14,2.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;19,2.2321,0;19,1.2321,0;6,3.9641,0;6,2.9641,0;15,1.2321,0;15,2.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.9641,0;5,3.9641,0;18,2.2321,0;18,1.2321,0;16,1.2321,0;16,2.2321,0;17,2.2321,0;17,1.2321,0;9.5,3.0981,0;9.5,2.0981,0;11.5,2.0981,0;11.5,3.0981,0;10.5,3.0981,0;10.067,1.3481,0;
Duplicates	ChEBI178493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178493.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178493.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178493.sdf