CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184628 (99330)

Formula C₄₅H₈₆O₅

MW 707.17

InChIKey RODDDKOXAWSHLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 44

Unbranched_Chain 23

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 16.87

logP 14.0733

PSA 72.83

MR 221.687

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.24473

PM7_Total_Energy_ev -8169.62606

PM7_Electronic_Energy_ev -102518.00511

PM7_Dipole_Debye 1.22779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev 0.838

PM7_COSMO_Area_square_ang 804.2

PM7_COSMO_Volue_cubic_ang 1068.21

PM7_Electron_Affinity_ev -0.838

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 10.422

PM7_Global_Hardness_ev 5.211

PM7_Global_Softness_ev 0.19190174630589138

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.30275

PM7_Electrophilicity_ev 1.8348809249664173

OPENEYE_Name [(2~{R})-2-hydroxy-3-octadecanoyloxy-propyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)O

InChI 1/C45H86O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,43,46H,3-16,18,20-42H2,1-2H3

InChI_3D 1S/C45H86O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,43,46H,3-16,18,20-42H2,1-2H3/b19-17-/t43-/m1/s1

AuxInfo 1/0/N:5,6,11,12,17,18,23,24,25,29,19,33,13,37,7,40,1,42,2,8,14,20,26,30,41,34,39,38,36,35,32,31,28,27,22,21,16,15,10,9,44,43,45,4,3,48,47,46,50,49/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;s36;s37;s39;s40s41;;;s43s44;d3;d4;s45;s3s43;s4s44;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;/rC:;-.5,-.866,0;-14.5,-.866,0;-19.5,-2.5981,0;-4,6.9282,0;-36.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-13.5,-.866,0;-20.5,-2.5981,0;-3.5,6.0622,0;-35.5,-2.5981,0;-1,1.7321,0;-2.5,-.866,0;-12.5,-.866,0;-21.5,-2.5981,0;-3,5.1962,0;-34.5,-2.5981,0;-1.5,2.5981,0;-3.5,-.866,0;-11.5,-.866,0;-22.5,-2.5981,0;-2.5,4.3301,0;-33.5,-2.5981,0;-2,3.4641,0;-4.5,-.866,0;-10.5,-.866,0;-23.5,-2.5981,0;-32.5,-2.5981,0;-5.5,-.866,0;-9.5,-.866,0;-24.5,-2.5981,0;-31.5,-2.5981,0;-6.5,-.866,0;-8.5,-.866,0;-25.5,-2.5981,0;-30.5,-2.5981,0;-7.5,-.866,0;-26.5,-2.5981,0;-29.5,-2.5981,0;-27.5,-2.5981,0;-28.5,-2.5981,0;-16,-1.7321,0;-18,-1.7321,0;-17,-1.7321,0;-15,0,0;-19,-3.4641,0;-17,-2.7321,0;-15,-1.7321,0;-19,-1.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-36.5,-3.0981,0;-36.5,-2.0981,0;-37,-2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-3.067,6.3122,0;-3.933,5.8122,0;-35.5,-2.0981,0;-35.5,-3.0981,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-12.5,-1.366,0;-12.5,-.366,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-2.567,5.4462,0;-3.433,4.9462,0;-34.5,-2.0981,0;-34.5,-3.0981,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-2.067,4.5801,0;-2.933,4.0801,0;-33.5,-2.0981,0;-33.5,-3.0981,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-32.5,-2.0981,0;-32.5,-3.0981,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-6.5,-.366,0;-6.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-25.5,-3.0981,0;-25.5,-2.0981,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-7.5,-.366,0;-7.5,-1.366,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-27.5,-3.0981,0;-27.5,-2.0981,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-16,-1.2321,0;-16,-2.2321,0;-18,-2.2321,0;-18,-1.2321,0;-17,-1.2321,0;-16.567,-2.9821,0;

Duplicates ChEBI184628

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184628.sdf

Formula	C₄₅H₈₆O₅
MW	707.17
InChIKey	RODDDKOXAWSHLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	44
Unbranched_Chain	23
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	16.87
logP	14.0733
PSA	72.83
MR	221.687
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.24473
PM7_Total_Energy_ev	-8169.62606
PM7_Electronic_Energy_ev	-102518.00511
PM7_Dipole_Debye	1.22779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	0.838
PM7_COSMO_Area_square_ang	804.2
PM7_COSMO_Volue_cubic_ang	1068.21
PM7_Electron_Affinity_ev	-0.838
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	10.422
PM7_Global_Hardness_ev	5.211
PM7_Global_Softness_ev	0.19190174630589138
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.30275
PM7_Electrophilicity_ev	1.8348809249664173
OPENEYE_Name	[(2~{R})-2-hydroxy-3-octadecanoyloxy-propyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)O
InChI	1/C45H86O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,43,46H,3-16,18,20-42H2,1-2H3
InChI_3D	1S/C45H86O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,43,46H,3-16,18,20-42H2,1-2H3/b19-17-/t43-/m1/s1
AuxInfo	1/0/N:5,6,11,12,17,18,23,24,25,29,19,33,13,37,7,40,1,42,2,8,14,20,26,30,41,34,39,38,36,35,32,31,28,27,22,21,16,15,10,9,44,43,45,4,3,48,47,46,50,49/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;s36;s37;s39;s40s41;;;s43s44;d3;d4;s45;s3s43;s4s44;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;/rC:;-.5,-.866,0;-14.5,-.866,0;-19.5,-2.5981,0;-4,6.9282,0;-36.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-13.5,-.866,0;-20.5,-2.5981,0;-3.5,6.0622,0;-35.5,-2.5981,0;-1,1.7321,0;-2.5,-.866,0;-12.5,-.866,0;-21.5,-2.5981,0;-3,5.1962,0;-34.5,-2.5981,0;-1.5,2.5981,0;-3.5,-.866,0;-11.5,-.866,0;-22.5,-2.5981,0;-2.5,4.3301,0;-33.5,-2.5981,0;-2,3.4641,0;-4.5,-.866,0;-10.5,-.866,0;-23.5,-2.5981,0;-32.5,-2.5981,0;-5.5,-.866,0;-9.5,-.866,0;-24.5,-2.5981,0;-31.5,-2.5981,0;-6.5,-.866,0;-8.5,-.866,0;-25.5,-2.5981,0;-30.5,-2.5981,0;-7.5,-.866,0;-26.5,-2.5981,0;-29.5,-2.5981,0;-27.5,-2.5981,0;-28.5,-2.5981,0;-16,-1.7321,0;-18,-1.7321,0;-17,-1.7321,0;-15,0,0;-19,-3.4641,0;-17,-2.7321,0;-15,-1.7321,0;-19,-1.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-36.5,-3.0981,0;-36.5,-2.0981,0;-37,-2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.5,-1.366,0;-13.5,-.366,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-3.067,6.3122,0;-3.933,5.8122,0;-35.5,-2.0981,0;-35.5,-3.0981,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-12.5,-1.366,0;-12.5,-.366,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-2.567,5.4462,0;-3.433,4.9462,0;-34.5,-2.0981,0;-34.5,-3.0981,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-2.067,4.5801,0;-2.933,4.0801,0;-33.5,-2.0981,0;-33.5,-3.0981,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-32.5,-2.0981,0;-32.5,-3.0981,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-6.5,-.366,0;-6.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-25.5,-3.0981,0;-25.5,-2.0981,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-7.5,-.366,0;-7.5,-1.366,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-27.5,-3.0981,0;-27.5,-2.0981,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-16,-1.2321,0;-16,-2.2321,0;-18,-2.2321,0;-18,-1.2321,0;-17,-1.2321,0;-16.567,-2.9821,0;
Duplicates	ChEBI184628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184628.sdf