CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178491 (94624)

Formula C₄₃H₇₀O₅

MW 667.02

InChIKey XCVZWWPGQVYWBS-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 -245.80026

PM7_Total_Energy_ev -7702.99499

PM7_Electronic_Energy_ev -99230.05629

PM7_Dipole_Debye 3.14305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev 0.744

PM7_COSMO_Area_square_ang 664.21

PM7_COSMO_Volue_cubic_ang 1005.38

PM7_Electron_Affinity_ev -0.744

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 10.102

PM7_Global_Hardness_ev 5.051

PM7_Global_Softness_ev 0.19798059790140565

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -1.26275

PM7_Electrophilicity_ev 1.8362946941199763

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/C=CC/C=CC/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/h5,7,11,13,17-19,21-23,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3

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/h5,7,11,13,17-19,21-23,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1

AuxInfo 1/0/N:17,18,24,30,11,34,9,38,22,40,7,36,5,32,20,27,3,14,1,19,2,4,13,21,26,6,31,8,35,23,39,10,37,12,33,25,29,28,42,41,43,16,15,46,45,44,48,47/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s37;s36s38;;;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;1,5.1962,0;-5.5,-2.5981,0;1.5,6.0622,0;17.5,4.3301,0;18,5.1962,0;4.5,6.0622,0;9.5,4.3301,0;-4.5,-4.3301,0;26,5.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;0,5.1962,0;-5,-3.4641,0;2.5,6.0622,0;16.5,4.3301,0;19,5.1962,0;3.5,6.0622,0;10.5,4.3301,0;25,5.1962,0;15.5,4.3301,0;20,5.1962,0;11.5,4.3301,0;24,5.1962,0;14.5,4.3301,0;21,5.1962,0;12.5,4.3301,0;23,5.1962,0;13.5,4.3301,0;22,5.1962,0;6,5.1962,0;8,5.1962,0;7,5.1962,0;5,6.9282,0;9,3.4641,0;7,4.1962,0;5,5.1962,0;9,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-1.25,5.6292,0;-5.25,-1.299,0;1.25,4.7631,0;-6,-2.5981,0;1.25,6.4952,0;17.75,3.8971,0;17.75,5.6292,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;26,4.6962,0;26,5.6962,0;26.5,5.1962,0;-.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;0,4.6962,0;0,5.6962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;2.5,5.5622,0;2.5,6.5622,0;16.5,4.8301,0;16.5,3.8301,0;19,4.6962,0;19,5.6962,0;3.5,6.5622,0;3.5,5.5622,0;10.5,3.8301,0;10.5,4.8301,0;25,5.6962,0;25,4.6962,0;15.5,4.8301,0;15.5,3.8301,0;20,4.6962,0;20,5.6962,0;11.5,3.8301,0;11.5,4.8301,0;24,5.6962,0;24,4.6962,0;14.5,4.8301,0;14.5,3.8301,0;21,4.6962,0;21,5.6962,0;12.5,3.8301,0;12.5,4.8301,0;23,5.6962,0;23,4.6962,0;13.5,4.8301,0;13.5,3.8301,0;22,4.6962,0;22,5.6962,0;6,5.6962,0;6,4.6962,0;8,4.6962,0;8,5.6962,0;7,5.6962,0;6.567,3.9462,0;

Duplicates ChEBI178491

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178491.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178491.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178491.sdf

Formula	C₄₃H₇₀O₅
MW	667.02
InChIKey	XCVZWWPGQVYWBS-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	-245.80026
PM7_Total_Energy_ev	-7702.99499
PM7_Electronic_Energy_ev	-99230.05629
PM7_Dipole_Debye	3.14305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	0.744
PM7_COSMO_Area_square_ang	664.21
PM7_COSMO_Volue_cubic_ang	1005.38
PM7_Electron_Affinity_ev	-0.744
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	10.102
PM7_Global_Hardness_ev	5.051
PM7_Global_Softness_ev	0.19798059790140565
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-1.26275
PM7_Electrophilicity_ev	1.8362946941199763
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/C=CC/C=CC/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/h5,7,11,13,17-19,21-23,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3
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/h5,7,11,13,17-19,21-23,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1
AuxInfo	1/0/N:17,18,24,30,11,34,9,38,22,40,7,36,5,32,20,27,3,14,1,19,2,4,13,21,26,6,31,8,35,23,39,10,37,12,33,25,29,28,42,41,43,16,15,46,45,44,48,47/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s37;s36s38;;;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;1,5.1962,0;-5.5,-2.5981,0;1.5,6.0622,0;17.5,4.3301,0;18,5.1962,0;4.5,6.0622,0;9.5,4.3301,0;-4.5,-4.3301,0;26,5.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;0,5.1962,0;-5,-3.4641,0;2.5,6.0622,0;16.5,4.3301,0;19,5.1962,0;3.5,6.0622,0;10.5,4.3301,0;25,5.1962,0;15.5,4.3301,0;20,5.1962,0;11.5,4.3301,0;24,5.1962,0;14.5,4.3301,0;21,5.1962,0;12.5,4.3301,0;23,5.1962,0;13.5,4.3301,0;22,5.1962,0;6,5.1962,0;8,5.1962,0;7,5.1962,0;5,6.9282,0;9,3.4641,0;7,4.1962,0;5,5.1962,0;9,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-1.25,5.6292,0;-5.25,-1.299,0;1.25,4.7631,0;-6,-2.5981,0;1.25,6.4952,0;17.75,3.8971,0;17.75,5.6292,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;26,4.6962,0;26,5.6962,0;26.5,5.1962,0;-.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;0,4.6962,0;0,5.6962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;2.5,5.5622,0;2.5,6.5622,0;16.5,4.8301,0;16.5,3.8301,0;19,4.6962,0;19,5.6962,0;3.5,6.5622,0;3.5,5.5622,0;10.5,3.8301,0;10.5,4.8301,0;25,5.6962,0;25,4.6962,0;15.5,4.8301,0;15.5,3.8301,0;20,4.6962,0;20,5.6962,0;11.5,3.8301,0;11.5,4.8301,0;24,5.6962,0;24,4.6962,0;14.5,4.8301,0;14.5,3.8301,0;21,4.6962,0;21,5.6962,0;12.5,3.8301,0;12.5,4.8301,0;23,5.6962,0;23,4.6962,0;13.5,4.8301,0;13.5,3.8301,0;22,4.6962,0;22,5.6962,0;6,5.6962,0;6,4.6962,0;8,4.6962,0;8,5.6962,0;7,5.6962,0;6.567,3.9462,0;
Duplicates	ChEBI178491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178491.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178491.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178491.sdf