CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186681 (101183)

Formula C₃₈H₆₄O₅

MW 600.92

InChIKey UOMKVZCOOUOPCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 33

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 10.8

logP 10.4466

PSA 72.83

MR 186.142

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.86604

PM7_Total_Energy_ev -7008.74829

PM7_Electronic_Energy_ev -85538.45257

PM7_Dipole_Debye 4.19604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev 0.903

PM7_COSMO_Area_square_ang 601.43

PM7_COSMO_Volue_cubic_ang 900.16

PM7_Electron_Affinity_ev -0.903

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 10.348

PM7_Global_Hardness_ev 5.174

PM7_Global_Softness_ev 0.1932740626207963

PM7_Chemical_Potential_ev -4.271

PM7_Electronigativity_ev 4.271

PM7_Back_Donation_Energy_ev -1.2935

PM7_Electrophilicity_ev 1.7627987050637803

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-tridecanoyloxy-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)CCCCCCCCCCCC)CC=CCC=CCC

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

InChI 1/C38H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,36,39H,3-4,6,8-10,12,14-15,18,21,24-35H2,1-2H3

InChI_3D 1S/C38H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,36,39H,3-4,6,8-10,12,14-15,18,21,24-35H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,23-22-/t36-/m0/s1

AuxInfo 1/0/N:13,14,19,23,9,27,7,30,17,32,5,34,3,35,15,1,2,16,4,6,18,8,10,33,20,31,24,29,28,25,26,21,22,36,37,38,11,12,41,39,40,42,43/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;;s36s37;d11;d12;s36;s11s37;s12s38;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;s41;/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;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-12.134,12.7679,0;-.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;-12.134,1.7679,0;-10.5,-2.5981,0;-12.134,11.7679,0;-7.5,-2.5981,0;-12.134,2.7679,0;-9.5,-2.5981,0;-12.134,10.7679,0;-8.5,-2.5981,0;-12.134,3.7679,0;-12.134,9.7679,0;-12.134,4.7679,0;-12.134,8.7679,0;-12.134,5.7679,0;-12.134,7.7679,0;-12.134,6.7679,0;-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;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.634,12.7679,0;-12.634,12.7679,0;-12.134,13.2679,0;-.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;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-12.634,11.7679,0;-11.634,11.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-12.634,10.7679,0;-11.634,10.7679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-11.634,3.7679,0;-12.634,3.7679,0;-12.634,9.7679,0;-11.634,9.7679,0;-11.634,4.7679,0;-12.634,4.7679,0;-12.634,8.7679,0;-11.634,8.7679,0;-11.634,5.7679,0;-12.634,5.7679,0;-12.634,7.7679,0;-11.634,7.7679,0;-11.634,6.7679,0;-12.634,6.7679,0;-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 ChEBI186681

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186681.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186681.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186681.sdf

Formula	C₃₈H₆₄O₅
MW	600.92
InChIKey	UOMKVZCOOUOPCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	33
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	10.8
logP	10.4466
PSA	72.83
MR	186.142
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.86604
PM7_Total_Energy_ev	-7008.74829
PM7_Electronic_Energy_ev	-85538.45257
PM7_Dipole_Debye	4.19604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	0.903
PM7_COSMO_Area_square_ang	601.43
PM7_COSMO_Volue_cubic_ang	900.16
PM7_Electron_Affinity_ev	-0.903
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	10.348
PM7_Global_Hardness_ev	5.174
PM7_Global_Softness_ev	0.1932740626207963
PM7_Chemical_Potential_ev	-4.271
PM7_Electronigativity_ev	4.271
PM7_Back_Donation_Energy_ev	-1.2935
PM7_Electrophilicity_ev	1.7627987050637803
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-tridecanoyloxy-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)CCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C38H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,36,39H,3-4,6,8-10,12,14-15,18,21,24-35H2,1-2H3
InChI_3D	1S/C38H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,36,39H,3-4,6,8-10,12,14-15,18,21,24-35H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,23-22-/t36-/m0/s1
AuxInfo	1/0/N:13,14,19,23,9,27,7,30,17,32,5,34,3,35,15,1,2,16,4,6,18,8,10,33,20,31,24,29,28,25,26,21,22,36,37,38,11,12,41,39,40,42,43/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33s34;;;s36s37;d11;d12;s36;s11s37;s12s38;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;s41;/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;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-12.134,12.7679,0;-.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;-12.134,1.7679,0;-10.5,-2.5981,0;-12.134,11.7679,0;-7.5,-2.5981,0;-12.134,2.7679,0;-9.5,-2.5981,0;-12.134,10.7679,0;-8.5,-2.5981,0;-12.134,3.7679,0;-12.134,9.7679,0;-12.134,4.7679,0;-12.134,8.7679,0;-12.134,5.7679,0;-12.134,7.7679,0;-12.134,6.7679,0;-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;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.634,12.7679,0;-12.634,12.7679,0;-12.134,13.2679,0;-.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;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-12.634,11.7679,0;-11.634,11.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-12.634,10.7679,0;-11.634,10.7679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-11.634,3.7679,0;-12.634,3.7679,0;-12.634,9.7679,0;-11.634,9.7679,0;-11.634,4.7679,0;-12.634,4.7679,0;-12.634,8.7679,0;-11.634,8.7679,0;-11.634,5.7679,0;-12.634,5.7679,0;-12.634,7.7679,0;-11.634,7.7679,0;-11.634,6.7679,0;-12.634,6.7679,0;-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	ChEBI186681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186681.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186681.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186681.sdf