CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187644 (102055)

Formula C₃₈H₆₄O₅

MW 600.92

InChIKey XUUIRLLRMPOQJD-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 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 10.39

logP 10.4466

PSA 72.83

MR 186.142

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.0506

PM7_Total_Energy_ev -7008.64847

PM7_Electronic_Energy_ev -84000.17568

PM7_Dipole_Debye 1.85247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 631.88

PM7_COSMO_Volue_cubic_ang 855.54

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 10.532

PM7_Global_Hardness_ev 5.266

PM7_Global_Softness_ev 0.189897455374098

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.3165

PM7_Electrophilicity_ev 1.8173779908849221

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-pentadec-9-enoyl]oxy-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=CCCCCC)CC=CCC=CCCCCC

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

InChI 1/C38H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,25,27,36,39H,3-10,15-16,19,22-24,26,28-35H2,1-2H3

InChI_3D 1S/C38H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,25,27,36,39H,3-10,15-16,19,22-24,26,28-35H2,1-2H3/b13-11-,14-12-,18-17-,21-20-,27-25-/t36-/m0/s1

AuxInfo 1/0/N:13,14,24,25,31,32,27,28,19,20,8,9,6,10,17,21,4,2,15,1,3,29,16,33,5,35,7,34,18,30,26,22,23,36,37,38,11,12,41,39,40,42,43/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18s23;s19;s20;s21;s22;s24s27;s25s28;s29;s30;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-8.5,10.134,0;-7.634,9.634,0;-7.634,1.634,0;-7,-1.7321,0;7,3.4641,0;-8.5,15.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-8.5,11.134,0;-7.634,8.634,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-8.5,14.134,0;-5,-1.7321,0;4,3.4641,0;-8.5,12.134,0;-7.634,7.634,0;-7.634,3.634,0;5,3.4641,0;-8.5,13.134,0;-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;-2.75,-2.1651,0;1.75,3.8971,0;-8.933,9.884,0;-7.201,9.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8,15.134,0;-9,15.134,0;-8.5,15.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8,11.134,0;-9,11.134,0;-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;6,3.9641,0;6,2.9641,0;-9,14.134,0;-8,14.134,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8,12.134,0;-9,12.134,0;-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;-9,13.134,0;-8,13.134,0;-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 ChEBI187644

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187644.sdf

Formula	C₃₈H₆₄O₅
MW	600.92
InChIKey	XUUIRLLRMPOQJD-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	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	10.39
logP	10.4466
PSA	72.83
MR	186.142
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.0506
PM7_Total_Energy_ev	-7008.64847
PM7_Electronic_Energy_ev	-84000.17568
PM7_Dipole_Debye	1.85247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	631.88
PM7_COSMO_Volue_cubic_ang	855.54
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	10.532
PM7_Global_Hardness_ev	5.266
PM7_Global_Softness_ev	0.189897455374098
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.3165
PM7_Electrophilicity_ev	1.8173779908849221
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-pentadec-9-enoyl]oxy-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=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C38H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,25,27,36,39H,3-10,15-16,19,22-24,26,28-35H2,1-2H3
InChI_3D	1S/C38H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,25,27,36,39H,3-10,15-16,19,22-24,26,28-35H2,1-2H3/b13-11-,14-12-,18-17-,21-20-,27-25-/t36-/m0/s1
AuxInfo	1/0/N:13,14,24,25,31,32,27,28,19,20,8,9,6,10,17,21,4,2,15,1,3,29,16,33,5,35,7,34,18,30,26,22,23,36,37,38,11,12,41,39,40,42,43/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18s23;s19;s20;s21;s22;s24s27;s25s28;s29;s30;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-8.5,10.134,0;-7.634,9.634,0;-7.634,1.634,0;-7,-1.7321,0;7,3.4641,0;-8.5,15.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-8.5,11.134,0;-7.634,8.634,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-8.5,14.134,0;-5,-1.7321,0;4,3.4641,0;-8.5,12.134,0;-7.634,7.634,0;-7.634,3.634,0;5,3.4641,0;-8.5,13.134,0;-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;-2.75,-2.1651,0;1.75,3.8971,0;-8.933,9.884,0;-7.201,9.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8,15.134,0;-9,15.134,0;-8.5,15.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8,11.134,0;-9,11.134,0;-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;6,3.9641,0;6,2.9641,0;-9,14.134,0;-8,14.134,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8,12.134,0;-9,12.134,0;-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;-9,13.134,0;-8,13.134,0;-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	ChEBI187644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187644.sdf