CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187999 (102362)

Formula C₃₄H₆₀O₅

MW 548.84

InChIKey YQRBJQMOQRXTHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 31

Unbranched_Chain 16

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 9.72

logP 9.3342

PSA 72.83

MR 167.862

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.93502

PM7_Total_Energy_ev -6464.43491

PM7_Electronic_Energy_ev -72851.18615

PM7_Dipole_Debye 1.85943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev 0.998

PM7_COSMO_Area_square_ang 576.55

PM7_COSMO_Volue_cubic_ang 819.65

PM7_Electron_Affinity_ev -0.998

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 10.61

PM7_Global_Hardness_ev 5.305

PM7_Global_Softness_ev 0.1885014137606032

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -1.32625

PM7_Electrophilicity_ev 1.7483740810556079

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

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

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

InChI 1/C34H60O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h9-12,15-16,32,35H,3-8,13-14,17-31H2,1-2H3

InChI_3D 1S/C34H60O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h9-12,15-16,32,35H,3-8,13-14,17-31H2,1-2H3/b11-9-,12-10-,16-15-/t32-/m0/s1

AuxInfo 1/0/N:9,10,18,19,20,22,12,14,3,5,1,6,11,15,2,4,13,23,21,27,26,31,30,28,29,24,25,16,17,32,33,34,7,8,37,35,36,38,39/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s18;s13;s14s19;s15;s16;s17;s21;s23;s24;s25;s26s29;s27s28;;;s32s33;d7;d8;s32;s7s33;s8s34;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;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;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,-9.2679,0;8.134,-8.7679,0;8.134,-.7679,0;7.5,2.5981,0;1.5,-4.3301,0;9,-13.2679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,-10.2679,0;8.134,-7.7679,0;8.134,-1.7679,0;6.5,2.5981,0;1,-3.4641,0;9,-12.2679,0;.5,-2.5981,0;1.5,2.5981,0;9,-11.2679,0;8.134,-6.7679,0;8.134,-2.7679,0;5.5,2.5981,0;2.5,2.5981,0;8.134,-5.7679,0;8.134,-3.7679,0;4.5,2.5981,0;3.5,2.5981,0;8.134,-4.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9.433,-9.0179,0;7.701,-9.0179,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;8.5,-13.2679,0;9.5,-13.2679,0;9,-13.7679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,-10.2679,0;9.5,-10.2679,0;8.634,-7.7679,0;7.634,-7.7679,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.5,-12.2679,0;8.5,-12.2679,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;8.5,-11.2679,0;9.5,-11.2679,0;8.634,-6.7679,0;7.634,-6.7679,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;2.5,2.0981,0;2.5,3.0981,0;8.634,-5.7679,0;7.634,-5.7679,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;8.634,-4.7679,0;7.634,-4.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;9.433,3.9821,0;

Duplicates ChEBI187999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187999.sdf

Formula	C₃₄H₆₀O₅
MW	548.84
InChIKey	YQRBJQMOQRXTHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	31
Unbranched_Chain	16
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	9.72
logP	9.3342
PSA	72.83
MR	167.862
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.93502
PM7_Total_Energy_ev	-6464.43491
PM7_Electronic_Energy_ev	-72851.18615
PM7_Dipole_Debye	1.85943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	0.998
PM7_COSMO_Area_square_ang	576.55
PM7_COSMO_Volue_cubic_ang	819.65
PM7_Electron_Affinity_ev	-0.998
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	10.61
PM7_Global_Hardness_ev	5.305
PM7_Global_Softness_ev	0.1885014137606032
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-1.32625
PM7_Electrophilicity_ev	1.7483740810556079
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO
InChI	1/C34H60O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h9-12,15-16,32,35H,3-8,13-14,17-31H2,1-2H3
InChI_3D	1S/C34H60O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h9-12,15-16,32,35H,3-8,13-14,17-31H2,1-2H3/b11-9-,12-10-,16-15-/t32-/m0/s1
AuxInfo	1/0/N:9,10,18,19,20,22,12,14,3,5,1,6,11,15,2,4,13,23,21,27,26,31,30,28,29,24,25,16,17,32,33,34,7,8,37,35,36,38,39/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s18;s13;s14s19;s15;s16;s17;s21;s23;s24;s25;s26s29;s27s28;;;s32s33;d7;d8;s32;s7s33;s8s34;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;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;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,-9.2679,0;8.134,-8.7679,0;8.134,-.7679,0;7.5,2.5981,0;1.5,-4.3301,0;9,-13.2679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,-10.2679,0;8.134,-7.7679,0;8.134,-1.7679,0;6.5,2.5981,0;1,-3.4641,0;9,-12.2679,0;.5,-2.5981,0;1.5,2.5981,0;9,-11.2679,0;8.134,-6.7679,0;8.134,-2.7679,0;5.5,2.5981,0;2.5,2.5981,0;8.134,-5.7679,0;8.134,-3.7679,0;4.5,2.5981,0;3.5,2.5981,0;8.134,-4.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9.433,-9.0179,0;7.701,-9.0179,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;8.5,-13.2679,0;9.5,-13.2679,0;9,-13.7679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,-10.2679,0;9.5,-10.2679,0;8.634,-7.7679,0;7.634,-7.7679,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.5,-12.2679,0;8.5,-12.2679,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;8.5,-11.2679,0;9.5,-11.2679,0;8.634,-6.7679,0;7.634,-6.7679,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;2.5,2.0981,0;2.5,3.0981,0;8.634,-5.7679,0;7.634,-5.7679,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;8.634,-4.7679,0;7.634,-4.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;9.433,3.9821,0;
Duplicates	ChEBI187999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187999.sdf