CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178431 (94564)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey WNUNKABSNHKCKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

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 13.19

logP 12.9533

PSA 72.83

MR 219.317

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.35376

PM7_Total_Energy_ev -8030.65221

PM7_Electronic_Energy_ev -104798.6054

PM7_Dipole_Debye 1.60391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev 0.791

PM7_COSMO_Area_square_ang 725.66

PM7_COSMO_Volue_cubic_ang 1059.17

PM7_Electron_Affinity_ev -0.791

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 10.262

PM7_Global_Hardness_ev 5.131

PM7_Global_Softness_ev 0.19489378288832587

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1.28275

PM7_Electrophilicity_ev 1.8354706684856754

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,33,35,43,46H,3-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3

InChI_3D 1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,33,35,43,46H,3-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1

AuxInfo 1/0/N:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,2,24,1,17,31,3,36,5,40,19,42,7,41,9,37,21,32,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;/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;1,-5.1962,0;-1,5.1962,0;2,-5.1962,0;4.5,16.3301,0;5.366,15.8301,0;2,5.1962,0;5.366,5.8301,0;4.5,-9.5263,0;4.5,24.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;0,5.1962,0;2.5,-6.0622,0;4.5,17.3301,0;5.366,14.8301,0;1,5.1962,0;5.366,6.8301,0;4,-8.6603,0;4.5,23.3301,0;3,-6.9282,0;4.5,18.3301,0;5.366,13.8301,0;5.366,7.8301,0;3.5,-7.7942,0;4.5,22.3301,0;4.5,19.3301,0;5.366,12.8301,0;5.366,8.8301,0;4.5,21.3301,0;4.5,20.3301,0;5.366,11.8301,0;5.366,9.8301,0;5.366,10.8301,0;5.5,4.3301,0;3.5,4.3301,0;4.5,4.3301,0;2.5,6.0622,0;6.2321,5.3301,0;6.5,4.3301,0;2.5,4.3301,0;4.5,5.3301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;-1.25,5.6292,0;2.25,-4.7631,0;4.067,16.0801,0;5.799,16.0801,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5,24.3301,0;4,24.3301,0;4.5,24.8301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;0,4.6962,0;0,5.6962,0;2.067,-6.3122,0;2.933,-5.8122,0;5,17.3301,0;4,17.3301,0;4.866,14.8301,0;5.866,14.8301,0;1,5.6962,0;1,4.6962,0;5.866,6.8301,0;4.866,6.8301,0;4.433,-8.4103,0;3.567,-8.9103,0;4,23.3301,0;5,23.3301,0;2.567,-7.1782,0;3.433,-6.6782,0;5,18.3301,0;4,18.3301,0;4.866,13.8301,0;5.866,13.8301,0;5.866,7.8301,0;4.866,7.8301,0;3.933,-7.5442,0;3.067,-8.0442,0;4,22.3301,0;5,22.3301,0;5,19.3301,0;4,19.3301,0;4.866,12.8301,0;5.866,12.8301,0;5.866,8.8301,0;4.866,8.8301,0;4,21.3301,0;5,21.3301,0;5,20.3301,0;4,20.3301,0;4.866,11.8301,0;5.866,11.8301,0;5.866,9.8301,0;4.866,9.8301,0;4.866,10.8301,0;5.866,10.8301,0;5.5,3.8301,0;5.5,4.8301,0;3.5,4.8301,0;3.5,3.8301,0;4.5,3.8301,0;6.75,3.8971,0;

Duplicates ChEBI178431

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178431.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178431.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178431.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	WNUNKABSNHKCKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
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	13.19
logP	12.9533
PSA	72.83
MR	219.317
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.35376
PM7_Total_Energy_ev	-8030.65221
PM7_Electronic_Energy_ev	-104798.6054
PM7_Dipole_Debye	1.60391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	0.791
PM7_COSMO_Area_square_ang	725.66
PM7_COSMO_Volue_cubic_ang	1059.17
PM7_Electron_Affinity_ev	-0.791
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	10.262
PM7_Global_Hardness_ev	5.131
PM7_Global_Softness_ev	0.19489378288832587
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1.28275
PM7_Electrophilicity_ev	1.8354706684856754
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,33,35,43,46H,3-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3
InChI_3D	1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,27,29,33,35,43,46H,3-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1
AuxInfo	1/0/N:15,16,27,28,33,34,29,38,22,39,10,35,8,30,20,23,6,11,4,12,18,2,24,1,17,31,3,36,5,40,19,42,7,41,9,37,21,32,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;/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;1,-5.1962,0;-1,5.1962,0;2,-5.1962,0;4.5,16.3301,0;5.366,15.8301,0;2,5.1962,0;5.366,5.8301,0;4.5,-9.5263,0;4.5,24.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;0,5.1962,0;2.5,-6.0622,0;4.5,17.3301,0;5.366,14.8301,0;1,5.1962,0;5.366,6.8301,0;4,-8.6603,0;4.5,23.3301,0;3,-6.9282,0;4.5,18.3301,0;5.366,13.8301,0;5.366,7.8301,0;3.5,-7.7942,0;4.5,22.3301,0;4.5,19.3301,0;5.366,12.8301,0;5.366,8.8301,0;4.5,21.3301,0;4.5,20.3301,0;5.366,11.8301,0;5.366,9.8301,0;5.366,10.8301,0;5.5,4.3301,0;3.5,4.3301,0;4.5,4.3301,0;2.5,6.0622,0;6.2321,5.3301,0;6.5,4.3301,0;2.5,4.3301,0;4.5,5.3301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;-1.25,5.6292,0;2.25,-4.7631,0;4.067,16.0801,0;5.799,16.0801,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5,24.3301,0;4,24.3301,0;4.5,24.8301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;0,4.6962,0;0,5.6962,0;2.067,-6.3122,0;2.933,-5.8122,0;5,17.3301,0;4,17.3301,0;4.866,14.8301,0;5.866,14.8301,0;1,5.6962,0;1,4.6962,0;5.866,6.8301,0;4.866,6.8301,0;4.433,-8.4103,0;3.567,-8.9103,0;4,23.3301,0;5,23.3301,0;2.567,-7.1782,0;3.433,-6.6782,0;5,18.3301,0;4,18.3301,0;4.866,13.8301,0;5.866,13.8301,0;5.866,7.8301,0;4.866,7.8301,0;3.933,-7.5442,0;3.067,-8.0442,0;4,22.3301,0;5,22.3301,0;5,19.3301,0;4,19.3301,0;4.866,12.8301,0;5.866,12.8301,0;5.866,8.8301,0;4.866,8.8301,0;4,21.3301,0;5,21.3301,0;5,20.3301,0;4,20.3301,0;4.866,11.8301,0;5.866,11.8301,0;5.866,9.8301,0;4.866,9.8301,0;4.866,10.8301,0;5.866,10.8301,0;5.5,3.8301,0;5.5,4.8301,0;3.5,4.8301,0;3.5,3.8301,0;4.5,3.8301,0;6.75,3.8971,0;
Duplicates	ChEBI178431
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178431.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178431.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178431.sdf