CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183627 (98429)

Formula C₃₅H₆₀O₅

MW 560.86

InChIKey VMPFJVBUSSLDKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 99

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 9.56

logP 9.5003

PSA 72.83

MR 172.195

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.31684

PM7_Total_Energy_ev -6586.67691

PM7_Electronic_Energy_ev -71158.34371

PM7_Dipole_Debye 4.88863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev 0.89

PM7_COSMO_Area_square_ang 627.94

PM7_COSMO_Volue_cubic_ang 816.06

PM7_Electron_Affinity_ev -0.89

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 10.384

PM7_Global_Hardness_ev 5.192

PM7_Global_Softness_ev 0.1926040061633282

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -1.298

PM7_Electrophilicity_ev 1.782280816640986

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

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

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

InChI 1/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,33,36H,3-4,6,8-9,14-15,18-32H2,1-2H3

InChI_3D 1S/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,33,36H,3-4,6,8-9,14-15,18-32H2,1-2H3/b7-5-,12-10-,13-11-,17-16-/t33-/m0/s1

AuxInfo 1/0/N:11,12,15,21,5,23,3,17,13,7,1,8,2,18,14,4,6,16,24,22,28,27,32,31,29,30,25,26,19,20,33,34,35,9,10,38,36,37,39,40/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17s21;s18;s19;s20;s22;s24;s25;s26;s27s30;s28s29;;;s33s34;d9;d10;s33;s9s34;s10s35;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s34;s35;s38;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,10.134,0;-11.634,9.634,0;-11.634,1.634,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,14.134,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,11.134,0;-11.634,8.634,0;-11.634,2.634,0;-10,-1.7321,0;-12.5,13.134,0;-5,-1.7321,0;-12.5,12.134,0;-11.634,7.634,0;-11.634,3.634,0;-9,-1.7321,0;-6,-1.7321,0;-11.634,6.634,0;-11.634,4.634,0;-8,-1.7321,0;-7,-1.7321,0;-11.634,5.634,0;-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;-12.933,9.884,0;-11.201,9.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,14.134,0;-13,14.134,0;-12.5,14.634,0;-.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;-12,11.134,0;-13,11.134,0;-12.134,8.634,0;-11.134,8.634,0;-11.134,2.634,0;-12.134,2.634,0;-10,-2.2321,0;-10,-1.2321,0;-13,13.134,0;-12,13.134,0;-5,-1.2321,0;-5,-2.2321,0;-12,12.134,0;-13,12.134,0;-12.134,7.634,0;-11.134,7.634,0;-11.134,3.634,0;-12.134,3.634,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,6.634,0;-11.134,6.634,0;-11.134,4.634,0;-12.134,4.634,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,5.634,0;-11.134,5.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-12.933,-3.116,0;

Duplicates ChEBI183627

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183627.sdf

Formula	C₃₅H₆₀O₅
MW	560.86
InChIKey	VMPFJVBUSSLDKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	99
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	9.56
logP	9.5003
PSA	72.83
MR	172.195
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.31684
PM7_Total_Energy_ev	-6586.67691
PM7_Electronic_Energy_ev	-71158.34371
PM7_Dipole_Debye	4.88863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	0.89
PM7_COSMO_Area_square_ang	627.94
PM7_COSMO_Volue_cubic_ang	816.06
PM7_Electron_Affinity_ev	-0.89
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	10.384
PM7_Global_Hardness_ev	5.192
PM7_Global_Softness_ev	0.1926040061633282
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-1.298
PM7_Electrophilicity_ev	1.782280816640986
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCC)CC=CCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO
InChI	1/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,33,36H,3-4,6,8-9,14-15,18-32H2,1-2H3
InChI_3D	1S/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,33,36H,3-4,6,8-9,14-15,18-32H2,1-2H3/b7-5-,12-10-,13-11-,17-16-/t33-/m0/s1
AuxInfo	1/0/N:11,12,15,21,5,23,3,17,13,7,1,8,2,18,14,4,6,16,24,22,28,27,32,31,29,30,25,26,19,20,33,34,35,9,10,38,36,37,39,40/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17s21;s18;s19;s20;s22;s24;s25;s26;s27s30;s28s29;;;s33s34;d9;d10;s33;s9s34;s10s35;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s34;s35;s38;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,10.134,0;-11.634,9.634,0;-11.634,1.634,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,14.134,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12.5,11.134,0;-11.634,8.634,0;-11.634,2.634,0;-10,-1.7321,0;-12.5,13.134,0;-5,-1.7321,0;-12.5,12.134,0;-11.634,7.634,0;-11.634,3.634,0;-9,-1.7321,0;-6,-1.7321,0;-11.634,6.634,0;-11.634,4.634,0;-8,-1.7321,0;-7,-1.7321,0;-11.634,5.634,0;-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;-12.933,9.884,0;-11.201,9.884,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12,14.134,0;-13,14.134,0;-12.5,14.634,0;-.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;-12,11.134,0;-13,11.134,0;-12.134,8.634,0;-11.134,8.634,0;-11.134,2.634,0;-12.134,2.634,0;-10,-2.2321,0;-10,-1.2321,0;-13,13.134,0;-12,13.134,0;-5,-1.2321,0;-5,-2.2321,0;-12,12.134,0;-13,12.134,0;-12.134,7.634,0;-11.134,7.634,0;-11.134,3.634,0;-12.134,3.634,0;-9,-2.2321,0;-9,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,6.634,0;-11.134,6.634,0;-11.134,4.634,0;-12.134,4.634,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,5.634,0;-11.134,5.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-13,-.866,0;-12.933,-3.116,0;
Duplicates	ChEBI183627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183627.sdf