CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187299 (101732)

Formula C₄₀H₆₈O₅

MW 628.97

InChIKey QQCPIPQJEHTNMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 35

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 11.79

logP 11.2268

PSA 72.83

MR 195.756

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.31549

PM7_Total_Energy_ev -7308.59128

PM7_Electronic_Energy_ev -89925.19575

PM7_Dipole_Debye 2.22863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 0.847

PM7_COSMO_Area_square_ang 653.08

PM7_COSMO_Volue_cubic_ang 943.2

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 10.39

PM7_Global_Hardness_ev 5.195

PM7_Global_Softness_ev 0.19249278152069296

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.29875

PM7_Electrophilicity_ev 1.8195480269489894

OPENEYE_Name [(1~{S})-1-(heptadecanoyloxymethyl)-2-hydroxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

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

InChI 1/C40H68O5/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/h5,7,11,13,17,19,21,23,27,29,38,41H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3

InChI_3D 1S/C40H68O5/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/h5,7,11,13,17,19,21,23,27,29,38,41H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3/b7-5-,13-11-,19-17-,23-21-,29-27-/t38-/m0/s1

AuxInfo 1/0/N:13,14,19,23,9,26,7,28,17,30,5,32,3,34,15,36,1,37,2,16,4,35,6,33,18,31,8,29,10,27,20,25,24,21,22,38,39,40,11,12,43,41,42,44,45/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d11;d12;s38;s11s39;s12s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;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;-10.134,.7679,0;-9.5,-2.5981,0;-2,6.9282,0;-10.134,16.7679,0;-.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;-10.134,1.7679,0;-8.5,-2.5981,0;-10.134,15.7679,0;-7.5,-2.5981,0;-10.134,2.7679,0;-10.134,14.7679,0;-10.134,3.7679,0;-10.134,13.7679,0;-10.134,4.7679,0;-10.134,12.7679,0;-10.134,5.7679,0;-10.134,11.7679,0;-10.134,6.7679,0;-10.134,10.7679,0;-10.134,7.7679,0;-10.134,9.7679,0;-10.134,8.7679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-9.268,.2679,0;-10,-3.4641,0;-11,-3.7321,0;-11,.2679,0;-10,-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;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-9.634,16.7679,0;-10.634,16.7679,0;-10.134,17.2679,0;-.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;-9.634,1.7679,0;-10.634,1.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,15.7679,0;-9.634,15.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-9.634,2.7679,0;-10.634,2.7679,0;-10.634,14.7679,0;-9.634,14.7679,0;-9.634,3.7679,0;-10.634,3.7679,0;-10.634,13.7679,0;-9.634,13.7679,0;-9.634,4.7679,0;-10.634,4.7679,0;-10.634,12.7679,0;-9.634,12.7679,0;-9.634,5.7679,0;-10.634,5.7679,0;-10.634,11.7679,0;-9.634,11.7679,0;-9.634,6.7679,0;-10.634,6.7679,0;-10.634,10.7679,0;-9.634,10.7679,0;-9.634,7.7679,0;-10.634,7.7679,0;-10.634,9.7679,0;-9.634,9.7679,0;-9.634,8.7679,0;-10.634,8.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-11.433,-3.9821,0;

Duplicates ChEBI187299

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187299.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187299.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187299.sdf

Formula	C₄₀H₆₈O₅
MW	628.97
InChIKey	QQCPIPQJEHTNMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	35
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	11.79
logP	11.2268
PSA	72.83
MR	195.756
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.31549
PM7_Total_Energy_ev	-7308.59128
PM7_Electronic_Energy_ev	-89925.19575
PM7_Dipole_Debye	2.22863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	0.847
PM7_COSMO_Area_square_ang	653.08
PM7_COSMO_Volue_cubic_ang	943.2
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	10.39
PM7_Global_Hardness_ev	5.195
PM7_Global_Softness_ev	0.19249278152069296
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.29875
PM7_Electrophilicity_ev	1.8195480269489894
OPENEYE_Name	[(1~{S})-1-(heptadecanoyloxymethyl)-2-hydroxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C40H68O5/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/h5,7,11,13,17,19,21,23,27,29,38,41H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3
InChI_3D	1S/C40H68O5/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/h5,7,11,13,17,19,21,23,27,29,38,41H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3/b7-5-,13-11-,19-17-,23-21-,29-27-/t38-/m0/s1
AuxInfo	1/0/N:13,14,19,23,9,26,7,28,17,30,5,32,3,34,15,36,1,37,2,16,4,35,6,33,18,31,8,29,10,27,20,25,24,21,22,38,39,40,11,12,43,41,42,44,45/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d11;d12;s38;s11s39;s12s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;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;-10.134,.7679,0;-9.5,-2.5981,0;-2,6.9282,0;-10.134,16.7679,0;-.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;-10.134,1.7679,0;-8.5,-2.5981,0;-10.134,15.7679,0;-7.5,-2.5981,0;-10.134,2.7679,0;-10.134,14.7679,0;-10.134,3.7679,0;-10.134,13.7679,0;-10.134,4.7679,0;-10.134,12.7679,0;-10.134,5.7679,0;-10.134,11.7679,0;-10.134,6.7679,0;-10.134,10.7679,0;-10.134,7.7679,0;-10.134,9.7679,0;-10.134,8.7679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-9.268,.2679,0;-10,-3.4641,0;-11,-3.7321,0;-11,.2679,0;-10,-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;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-9.634,16.7679,0;-10.634,16.7679,0;-10.134,17.2679,0;-.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;-9.634,1.7679,0;-10.634,1.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,15.7679,0;-9.634,15.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-9.634,2.7679,0;-10.634,2.7679,0;-10.634,14.7679,0;-9.634,14.7679,0;-9.634,3.7679,0;-10.634,3.7679,0;-10.634,13.7679,0;-9.634,13.7679,0;-9.634,4.7679,0;-10.634,4.7679,0;-10.634,12.7679,0;-9.634,12.7679,0;-9.634,5.7679,0;-10.634,5.7679,0;-10.634,11.7679,0;-9.634,11.7679,0;-9.634,6.7679,0;-10.634,6.7679,0;-10.634,10.7679,0;-9.634,10.7679,0;-9.634,7.7679,0;-10.634,7.7679,0;-10.634,9.7679,0;-9.634,9.7679,0;-9.634,8.7679,0;-10.634,8.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-11.433,-3.9821,0;
Duplicates	ChEBI187299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187299.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187299.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187299.sdf