CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178362 (94497)

Formula C₄₀H₆₆O₅

MW 626.96

InChIKey AWSZQGWCXZRGIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 34

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 10.72

logP 11.0028

PSA 72.83

MR 195.282

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.32177

PM7_Total_Energy_ev -7280.90065

PM7_Electronic_Energy_ev -90571.711

PM7_Dipole_Debye 2.64531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev 0.911

PM7_COSMO_Area_square_ang 625.43

PM7_COSMO_Volue_cubic_ang 978.84

PM7_Electron_Affinity_ev -0.911

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 10.411

PM7_Global_Hardness_ev 5.2055

PM7_Global_Softness_ev 0.19210450485063874

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.301375

PM7_Electrophilicity_ev 1.7714657813850734

OPENEYE_Name [(1~{S})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

SMILES C(=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCC)CC=CCC=CCCCCC

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

InChI 1/C40H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,27,29,38,41H,3-9,14-15,20,22,24-26,28,30-37H2,1-2H3

InChI_3D 1S/C40H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,27,29,38,41H,3-9,14-15,20,22,24-26,28,30-37H2,1-2H3/b12-10-,13-11-,18-16-,19-17-,23-21-,29-27-/t38-/m0/s1

AuxInfo 1/0/N:16,15,28,27,34,30,31,23,22,11,10,7,6,20,19,8,4,12,2,17,1,24,3,32,18,35,5,37,9,36,21,33,29,25,26,38,39,40,13,14,43,41,42,44,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s26;s23s27;s22;s24;s25;s28s31;s32;s33;s35s36;;;s38s39;d13;d14;s38;s13s39;s14s40;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;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-8.5,12.134,0;-8.5,10.134,0;-3,-1.7321,0;2,3.4641,0;-9.366,12.634,0;-7.634,9.634,0;-7.634,1.634,0;-7,-1.7321,0;-9.366,16.634,0;7,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-8.5,11.134,0;-4,-1.7321,0;3,3.4641,0;-9.366,13.634,0;-7.634,8.634,0;-7.634,2.634,0;-6,-1.7321,0;-9.366,15.634,0;6,3.4641,0;-5,-1.7321,0;-9.366,14.634,0;4,3.4641,0;-7.634,7.634,0;-7.634,3.634,0;5,3.4641,0;-7.634,6.634,0;-7.634,4.634,0;-7.634,5.634,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,-.866,0;-6.7679,1.134,0;-7.5,-2.5981,0;-8.5,-2.866,0;-8.5,1.134,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-8.067,12.384,0;-8.933,9.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-9.799,12.384,0;-7.201,9.884,0;-8.866,16.634,0;-9.866,16.634,0;-9.366,17.134,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-9,11.134,0;-8,11.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.866,13.634,0;-9.866,13.634,0;-8.134,8.634,0;-7.134,8.634,0;-7.134,2.634,0;-8.134,2.634,0;-6,-2.2321,0;-6,-1.2321,0;-9.866,15.634,0;-8.866,15.634,0;6,3.9641,0;6,2.9641,0;-5,-1.2321,0;-5,-2.2321,0;-8.866,14.634,0;-9.866,14.634,0;4,2.9641,0;4,3.9641,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,3.634,0;-8.134,3.634,0;5,3.9641,0;5,2.9641,0;-8.134,6.634,0;-7.134,6.634,0;-7.134,4.634,0;-8.134,4.634,0;-8.134,5.634,0;-7.134,5.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;-8.933,-3.116,0;

Duplicates ChEBI178362

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178362.sdf

Formula	C₄₀H₆₆O₅
MW	626.96
InChIKey	AWSZQGWCXZRGIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	34
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	10.72
logP	11.0028
PSA	72.83
MR	195.282
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.32177
PM7_Total_Energy_ev	-7280.90065
PM7_Electronic_Energy_ev	-90571.711
PM7_Dipole_Debye	2.64531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	0.911
PM7_COSMO_Area_square_ang	625.43
PM7_COSMO_Volue_cubic_ang	978.84
PM7_Electron_Affinity_ev	-0.911
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	10.411
PM7_Global_Hardness_ev	5.2055
PM7_Global_Softness_ev	0.19210450485063874
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.301375
PM7_Electrophilicity_ev	1.7714657813850734
OPENEYE_Name	[(1~{S})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCC)CO
InChI	1/C40H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,27,29,38,41H,3-9,14-15,20,22,24-26,28,30-37H2,1-2H3
InChI_3D	1S/C40H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,27,29,38,41H,3-9,14-15,20,22,24-26,28,30-37H2,1-2H3/b12-10-,13-11-,18-16-,19-17-,23-21-,29-27-/t38-/m0/s1
AuxInfo	1/0/N:16,15,28,27,34,30,31,23,22,11,10,7,6,20,19,8,4,12,2,17,1,24,3,32,18,35,5,37,9,36,21,33,29,25,26,38,39,40,13,14,43,41,42,44,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s26;s23s27;s22;s24;s25;s28s31;s32;s33;s35s36;;;s38s39;d13;d14;s38;s13s39;s14s40;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;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-8.5,12.134,0;-8.5,10.134,0;-3,-1.7321,0;2,3.4641,0;-9.366,12.634,0;-7.634,9.634,0;-7.634,1.634,0;-7,-1.7321,0;-9.366,16.634,0;7,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-8.5,11.134,0;-4,-1.7321,0;3,3.4641,0;-9.366,13.634,0;-7.634,8.634,0;-7.634,2.634,0;-6,-1.7321,0;-9.366,15.634,0;6,3.4641,0;-5,-1.7321,0;-9.366,14.634,0;4,3.4641,0;-7.634,7.634,0;-7.634,3.634,0;5,3.4641,0;-7.634,6.634,0;-7.634,4.634,0;-7.634,5.634,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,-.866,0;-6.7679,1.134,0;-7.5,-2.5981,0;-8.5,-2.866,0;-8.5,1.134,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-8.067,12.384,0;-8.933,9.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-9.799,12.384,0;-7.201,9.884,0;-8.866,16.634,0;-9.866,16.634,0;-9.366,17.134,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-9,11.134,0;-8,11.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.866,13.634,0;-9.866,13.634,0;-8.134,8.634,0;-7.134,8.634,0;-7.134,2.634,0;-8.134,2.634,0;-6,-2.2321,0;-6,-1.2321,0;-9.866,15.634,0;-8.866,15.634,0;6,3.9641,0;6,2.9641,0;-5,-1.2321,0;-5,-2.2321,0;-8.866,14.634,0;-9.866,14.634,0;4,2.9641,0;4,3.9641,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,3.634,0;-8.134,3.634,0;5,3.9641,0;5,2.9641,0;-8.134,6.634,0;-7.134,6.634,0;-7.134,4.634,0;-8.134,4.634,0;-8.134,5.634,0;-7.134,5.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;-8.933,-3.116,0;
Duplicates	ChEBI178362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178362.sdf