CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187953 (102318)

Formula C₃₅H₆₂O₅

MW 562.87

InChIKey SUQRBKXXQNFNOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 32

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 10.62

logP 9.7243

PSA 72.83

MR 172.669

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.72775

PM7_Total_Energy_ev -6614.36313

PM7_Electronic_Energy_ev -76816.58713

PM7_Dipole_Debye 2.04364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev 0.93

PM7_COSMO_Area_square_ang 573.48

PM7_COSMO_Volue_cubic_ang 853.06

PM7_Electron_Affinity_ev -0.93

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 10.516

PM7_Global_Hardness_ev 5.258

PM7_Global_Softness_ev 0.1901863826550019

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -1.3145

PM7_Electrophilicity_ev 1.7812461011791556

OPENEYE_Name [(1~{S})-1-(dodecanoyloxymethyl)-2-hydroxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

SMILES C(=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC)CC=CCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C35H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,33,36H,3-10,12,14,17,20-32H2,1-2H3

InChI_3D 1S/C35H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,33,36H,3-10,12,14,17,20-32H2,1-2H3/b13-11-,16-15-,19-18-/t33-/m0/s1

AuxInfo 1/0/N:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,29,25,26,27,21,22,15,16,33,34,35,7,8,38,36,37,39,40/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30s31;;;s33s34;d7;d8;s33;s7s34;s8s35;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;s34;s35;s38;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-10.634,1.634,0;-10,-1.7321,0;4.5,2.5981,0;-10.634,12.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-10.634,2.634,0;-9,-1.7321,0;3.5,2.5981,0;-10.634,11.634,0;1.5,2.5981,0;-5,-1.7321,0;-10.634,3.634,0;-8,-1.7321,0;2.5,2.5981,0;-10.634,10.634,0;-6,-1.7321,0;-10.634,4.634,0;-7,-1.7321,0;-10.634,9.634,0;-10.634,5.634,0;-10.634,8.634,0;-10.634,6.634,0;-10.634,7.634,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-9.7679,1.134,0;-10.5,-2.5981,0;-11.5,-2.866,0;-11.5,1.134,0;-10.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-10.134,12.634,0;-11.134,12.634,0;-10.634,13.134,0;-.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;-10.134,2.634,0;-11.134,2.634,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.134,11.634,0;-10.134,11.634,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-10.134,3.634,0;-11.134,3.634,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.134,10.634,0;-10.134,10.634,0;-6,-1.2321,0;-6,-2.2321,0;-10.134,4.634,0;-11.134,4.634,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,9.634,0;-10.134,9.634,0;-10.134,5.634,0;-11.134,5.634,0;-11.134,8.634,0;-10.134,8.634,0;-10.134,6.634,0;-11.134,6.634,0;-11.134,7.634,0;-10.134,7.634,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11.933,-3.116,0;

Duplicates ChEBI187953

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187953.sdf

Formula	C₃₅H₆₂O₅
MW	562.87
InChIKey	SUQRBKXXQNFNOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	32
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	10.62
logP	9.7243
PSA	72.83
MR	172.669
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.72775
PM7_Total_Energy_ev	-6614.36313
PM7_Electronic_Energy_ev	-76816.58713
PM7_Dipole_Debye	2.04364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	0.93
PM7_COSMO_Area_square_ang	573.48
PM7_COSMO_Volue_cubic_ang	853.06
PM7_Electron_Affinity_ev	-0.93
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	10.516
PM7_Global_Hardness_ev	5.258
PM7_Global_Softness_ev	0.1901863826550019
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-1.3145
PM7_Electrophilicity_ev	1.7812461011791556
OPENEYE_Name	[(1~{S})-1-(dodecanoyloxymethyl)-2-hydroxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C35H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,33,36H,3-10,12,14,17,20-32H2,1-2H3
InChI_3D	1S/C35H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,33,36H,3-10,12,14,17,20-32H2,1-2H3/b13-11-,16-15-,19-18-/t33-/m0/s1
AuxInfo	1/0/N:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,29,25,26,27,21,22,15,16,33,34,35,7,8,38,36,37,39,40/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30s31;;;s33s34;d7;d8;s33;s7s34;s8s35;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;s34;s35;s38;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-10.634,1.634,0;-10,-1.7321,0;4.5,2.5981,0;-10.634,12.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-10.634,2.634,0;-9,-1.7321,0;3.5,2.5981,0;-10.634,11.634,0;1.5,2.5981,0;-5,-1.7321,0;-10.634,3.634,0;-8,-1.7321,0;2.5,2.5981,0;-10.634,10.634,0;-6,-1.7321,0;-10.634,4.634,0;-7,-1.7321,0;-10.634,9.634,0;-10.634,5.634,0;-10.634,8.634,0;-10.634,6.634,0;-10.634,7.634,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-9.7679,1.134,0;-10.5,-2.5981,0;-11.5,-2.866,0;-11.5,1.134,0;-10.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-10.134,12.634,0;-11.134,12.634,0;-10.634,13.134,0;-.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;-10.134,2.634,0;-11.134,2.634,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.134,11.634,0;-10.134,11.634,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-10.134,3.634,0;-11.134,3.634,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.134,10.634,0;-10.134,10.634,0;-6,-1.2321,0;-6,-2.2321,0;-10.134,4.634,0;-11.134,4.634,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,9.634,0;-10.134,9.634,0;-10.134,5.634,0;-11.134,5.634,0;-11.134,8.634,0;-10.134,8.634,0;-10.134,6.634,0;-11.134,6.634,0;-11.134,7.634,0;-10.134,7.634,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11.933,-3.116,0;
Duplicates	ChEBI187953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187953.sdf