CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187954 (102319)

Formula C₃₄H₆₀O₅

MW 548.84

InChIKey KDMCZYPOBRIEHO-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 17

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 10.13

logP 9.3342

PSA 72.83

MR 167.862

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.37819

PM7_Total_Energy_ev -6464.50633

PM7_Electronic_Energy_ev -68754.17119

PM7_Dipole_Debye 4.92373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev 0.89

PM7_COSMO_Area_square_ang 625.1

PM7_COSMO_Volue_cubic_ang 814.26

PM7_Electron_Affinity_ev -0.89

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -4.318

PM7_Electronigativity_ev 4.318

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 1.7900464669738863

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-tridecanoyloxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC)CC=CCC

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

InChI 1/C34H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,32,35H,3-4,6,8-10,12,14-15,18-31H2,1-2H3

InChI_3D 1S/C34H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,32,35H,3-4,6,8-10,12,14-15,18-31H2,1-2H3/b7-5-,13-11-,17-16-/t32-/m0/s1

AuxInfo 1/0/N:9,10,13,17,5,21,3,25,11,28,1,30,2,31,12,4,6,14,18,29,22,27,26,23,24,19,20,15,16,32,33,34,7,8,37,35,36,38,39/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29s30;;;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,1.634,0;-11,-1.7321,0;-1.5,4.3301,0;-11.634,13.634,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11.634,2.634,0;-10,-1.7321,0;-11.634,12.634,0;-5,-1.7321,0;-11.634,3.634,0;-9,-1.7321,0;-11.634,11.634,0;-6,-1.7321,0;-11.634,4.634,0;-8,-1.7321,0;-11.634,10.634,0;-7,-1.7321,0;-11.634,5.634,0;-11.634,9.634,0;-11.634,6.634,0;-11.634,8.634,0;-11.634,7.634,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-10.7679,1.134,0;-11.5,-2.5981,0;-12.5,-2.866,0;-12.5,1.134,0;-11.5,-.866,0;.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.134,13.634,0;-12.134,13.634,0;-11.634,14.134,0;-.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;-11.134,2.634,0;-12.134,2.634,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,12.634,0;-11.134,12.634,0;-5,-1.2321,0;-5,-2.2321,0;-11.134,3.634,0;-12.134,3.634,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,11.634,0;-11.134,11.634,0;-6,-1.2321,0;-6,-2.2321,0;-11.134,4.634,0;-12.134,4.634,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,10.634,0;-11.134,10.634,0;-7,-1.2321,0;-7,-2.2321,0;-11.134,5.634,0;-12.134,5.634,0;-12.134,9.634,0;-11.134,9.634,0;-11.134,6.634,0;-12.134,6.634,0;-12.134,8.634,0;-11.134,8.634,0;-11.134,7.634,0;-12.134,7.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-12.933,-3.116,0;

Duplicates ChEBI187954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187954.sdf

Formula	C₃₄H₆₀O₅
MW	548.84
InChIKey	KDMCZYPOBRIEHO-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	17
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	10.13
logP	9.3342
PSA	72.83
MR	167.862
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.37819
PM7_Total_Energy_ev	-6464.50633
PM7_Electronic_Energy_ev	-68754.17119
PM7_Dipole_Debye	4.92373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	0.89
PM7_COSMO_Area_square_ang	625.1
PM7_COSMO_Volue_cubic_ang	814.26
PM7_Electron_Affinity_ev	-0.89
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-4.318
PM7_Electronigativity_ev	4.318
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	1.7900464669738863
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-tridecanoyloxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO
InChI	1/C34H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,32,35H,3-4,6,8-10,12,14-15,18-31H2,1-2H3
InChI_3D	1S/C34H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,32,35H,3-4,6,8-10,12,14-15,18-31H2,1-2H3/b7-5-,13-11-,17-16-/t32-/m0/s1
AuxInfo	1/0/N:9,10,13,17,5,21,3,25,11,28,1,30,2,31,12,4,6,14,18,29,22,27,26,23,24,19,20,15,16,32,33,34,7,8,37,35,36,38,39/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29s30;;;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,1.634,0;-11,-1.7321,0;-1.5,4.3301,0;-11.634,13.634,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11.634,2.634,0;-10,-1.7321,0;-11.634,12.634,0;-5,-1.7321,0;-11.634,3.634,0;-9,-1.7321,0;-11.634,11.634,0;-6,-1.7321,0;-11.634,4.634,0;-8,-1.7321,0;-11.634,10.634,0;-7,-1.7321,0;-11.634,5.634,0;-11.634,9.634,0;-11.634,6.634,0;-11.634,8.634,0;-11.634,7.634,0;-12.5,-1.866,0;-12.5,.134,0;-12.5,-.866,0;-10.7679,1.134,0;-11.5,-2.5981,0;-12.5,-2.866,0;-12.5,1.134,0;-11.5,-.866,0;.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.134,13.634,0;-12.134,13.634,0;-11.634,14.134,0;-.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;-11.134,2.634,0;-12.134,2.634,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,12.634,0;-11.134,12.634,0;-5,-1.2321,0;-5,-2.2321,0;-11.134,3.634,0;-12.134,3.634,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,11.634,0;-11.134,11.634,0;-6,-1.2321,0;-6,-2.2321,0;-11.134,4.634,0;-12.134,4.634,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,10.634,0;-11.134,10.634,0;-7,-1.2321,0;-7,-2.2321,0;-11.134,5.634,0;-12.134,5.634,0;-12.134,9.634,0;-11.134,9.634,0;-11.134,6.634,0;-12.134,6.634,0;-12.134,8.634,0;-11.134,8.634,0;-11.134,7.634,0;-12.134,7.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-12.933,-3.116,0;
Duplicates	ChEBI187954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187954.sdf