CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178356 (94491)

Formula C₄₀H₆₆O₅

MW 626.96

InChIKey YYUICXUSUWQVDD-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 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 10.72

logP 11.0028

PSA 72.83

MR 195.282

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.05681

PM7_Total_Energy_ev -7280.93328

PM7_Electronic_Energy_ev -89661.64294

PM7_Dipole_Debye 3.25757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 638.45

PM7_COSMO_Volue_cubic_ang 950.22

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 10.423

PM7_Global_Hardness_ev 5.2115

PM7_Global_Softness_ev 0.19188333493236112

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.302875

PM7_Electrophilicity_ev 1.8208857574594646

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-pentadec-9-enoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate

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

Canonical_SMILES CCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23,25,38,41H,3-4,6,8-10,15-16,19,22,24,26-37H2,1-2H3

InChI_3D 1S/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23,25,38,41H,3-4,6,8-10,15-16,19,22,24,26-37H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-/t38-/m0/s1

AuxInfo 1/0/N:15,16,21,27,9,33,7,29,19,23,5,11,3,12,17,24,1,2,18,4,6,20,8,30,10,35,22,37,28,36,34,31,32,25,26,38,39,40,13,14,43,41,42,44,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27s29;s28s32;s30;s31;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-13,9.2679,0;-12.134,8.7679,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-13,14.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-13,10.2679,0;-12.134,7.7679,0;-12.134,1.7679,0;-10.5,-2.5981,0;-13,13.2679,0;-7.5,-2.5981,0;-13,11.2679,0;-12.134,6.7679,0;-12.134,2.7679,0;-9.5,-2.5981,0;-13,12.2679,0;-8.5,-2.5981,0;-12.134,5.7679,0;-12.134,3.7679,0;-12.134,4.7679,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-11.268,.2679,0;-12,-3.4641,0;-13,-3.7321,0;-13,.2679,0;-12,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-13.433,9.0179,0;-11.701,9.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.5,14.2679,0;-13.5,14.2679,0;-13,14.7679,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.5,10.2679,0;-13.5,10.2679,0;-12.634,7.7679,0;-11.634,7.7679,0;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-13.5,13.2679,0;-12.5,13.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.5,11.2679,0;-13.5,11.2679,0;-12.634,6.7679,0;-11.634,6.7679,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-13.5,12.2679,0;-12.5,12.2679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-12.634,5.7679,0;-11.634,5.7679,0;-11.634,3.7679,0;-12.634,3.7679,0;-12.634,4.7679,0;-11.634,4.7679,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;-13.433,-3.9821,0;

Duplicates ChEBI178356

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178356.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178356.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178356.sdf

Formula	C₄₀H₆₆O₅
MW	626.96
InChIKey	YYUICXUSUWQVDD-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	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	10.72
logP	11.0028
PSA	72.83
MR	195.282
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.05681
PM7_Total_Energy_ev	-7280.93328
PM7_Electronic_Energy_ev	-89661.64294
PM7_Dipole_Debye	3.25757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	638.45
PM7_COSMO_Volue_cubic_ang	950.22
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	10.423
PM7_Global_Hardness_ev	5.2115
PM7_Global_Softness_ev	0.19188333493236112
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.302875
PM7_Electrophilicity_ev	1.8208857574594646
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-pentadec-9-enoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23,25,38,41H,3-4,6,8-10,15-16,19,22,24,26-37H2,1-2H3
InChI_3D	1S/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23,25,38,41H,3-4,6,8-10,15-16,19,22,24,26-37H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-/t38-/m0/s1
AuxInfo	1/0/N:15,16,21,27,9,33,7,29,19,23,5,11,3,12,17,24,1,2,18,4,6,20,8,30,10,35,22,37,28,36,34,31,32,25,26,38,39,40,13,14,43,41,42,44,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27s29;s28s32;s30;s31;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-13,9.2679,0;-12.134,8.7679,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-13,14.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-13,10.2679,0;-12.134,7.7679,0;-12.134,1.7679,0;-10.5,-2.5981,0;-13,13.2679,0;-7.5,-2.5981,0;-13,11.2679,0;-12.134,6.7679,0;-12.134,2.7679,0;-9.5,-2.5981,0;-13,12.2679,0;-8.5,-2.5981,0;-12.134,5.7679,0;-12.134,3.7679,0;-12.134,4.7679,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-11.268,.2679,0;-12,-3.4641,0;-13,-3.7321,0;-13,.2679,0;-12,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-13.433,9.0179,0;-11.701,9.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.5,14.2679,0;-13.5,14.2679,0;-13,14.7679,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.5,10.2679,0;-13.5,10.2679,0;-12.634,7.7679,0;-11.634,7.7679,0;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-13.5,13.2679,0;-12.5,13.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.5,11.2679,0;-13.5,11.2679,0;-12.634,6.7679,0;-11.634,6.7679,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-13.5,12.2679,0;-12.5,12.2679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-12.634,5.7679,0;-11.634,5.7679,0;-11.634,3.7679,0;-12.634,3.7679,0;-12.634,4.7679,0;-11.634,4.7679,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;-13.433,-3.9821,0;
Duplicates	ChEBI178356
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178356.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178356.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178356.sdf