CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179071 (95122)

Formula C₄₃H₇₀O₅

MW 667.02

InChIKey MHIZHPMGTOZEFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 36

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 11.55

logP 11.9491

PSA 72.83

MR 209.229

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.74646

PM7_Total_Energy_ev -7703.24783

PM7_Electronic_Energy_ev -103781.78094

PM7_Dipole_Debye 2.69997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev 0.774

PM7_COSMO_Area_square_ang 603.99

PM7_COSMO_Volue_cubic_ang 1026.26

PM7_Electron_Affinity_ev -0.774

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 10.299

PM7_Global_Hardness_ev 5.1495

PM7_Global_Softness_ev 0.1941936110301971

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -1.287375

PM7_Electrophilicity_ev 1.858918365860763

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)O)CC=CCC=CCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)O

InChI 1/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41,44H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3

InChI_3D 1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41,44H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t41-/m0/s1

AuxInfo 1/0/N:17,18,24,30,11,35,7,32,21,26,5,13,3,9,19,23,1,10,2,14,20,27,4,33,6,36,22,38,8,40,12,39,25,37,31,34,28,29,41,42,43,15,16,46,44,45,47,48/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s28;s26;s27;s29;s30s32;s33;s34;s36;s37;s38s39;;;s41s42;d15;d16;s43;s15s41;s16s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-27,-1.7321,0;-25,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-27.5,-2.5981,0;-24.5,-.866,0;-9.5,-2.5981,0;-14.5,-.866,0;-2,6.9282,0;-32.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-26,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-28.5,-2.5981,0;-23.5,-.866,0;-8.5,-2.5981,0;-15.5,-.866,0;-31.5,-2.5981,0;-7.5,-2.5981,0;-29.5,-2.5981,0;-22.5,-.866,0;-16.5,-.866,0;-30.5,-2.5981,0;-21.5,-.866,0;-17.5,-.866,0;-20.5,-.866,0;-18.5,-.866,0;-19.5,-.866,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-14,0,0;-12,-.7321,0;-10,-1.7321,0;-14,-1.7321,0;.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;-2,4.3301,0;-5.25,-1.299,0;-27.25,-1.299,0;-24.75,-2.1651,0;-.5,5.1962,0;-5.25,-3.0311,0;-27.25,-3.0311,0;-24.75,-.433,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-32.5,-2.0981,0;-32.5,-3.0981,0;-33,-2.5981,0;-.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;-26,-2.2321,0;-26,-1.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-23.5,-1.366,0;-23.5,-.366,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-15.5,-.366,0;-15.5,-1.366,0;-31.5,-3.0981,0;-31.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-22.5,-1.366,0;-22.5,-.366,0;-16.5,-.366,0;-16.5,-1.366,0;-30.5,-3.0981,0;-30.5,-2.0981,0;-21.5,-1.366,0;-21.5,-.366,0;-17.5,-.366,0;-17.5,-1.366,0;-20.5,-1.366,0;-20.5,-.366,0;-18.5,-.366,0;-18.5,-1.366,0;-19.5,-1.366,0;-19.5,-.366,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-11.567,-.4821,0;

Duplicates ChEBI179071

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179071.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179071.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179071.sdf

Formula	C₄₃H₇₀O₅
MW	667.02
InChIKey	MHIZHPMGTOZEFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	36
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	11.55
logP	11.9491
PSA	72.83
MR	209.229
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.74646
PM7_Total_Energy_ev	-7703.24783
PM7_Electronic_Energy_ev	-103781.78094
PM7_Dipole_Debye	2.69997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	0.774
PM7_COSMO_Area_square_ang	603.99
PM7_COSMO_Volue_cubic_ang	1026.26
PM7_Electron_Affinity_ev	-0.774
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	10.299
PM7_Global_Hardness_ev	5.1495
PM7_Global_Softness_ev	0.1941936110301971
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-1.287375
PM7_Electrophilicity_ev	1.858918365860763
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)O)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41,44H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3
InChI_3D	1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41,44H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t41-/m0/s1
AuxInfo	1/0/N:17,18,24,30,11,35,7,32,21,26,5,13,3,9,19,23,1,10,2,14,20,27,4,33,6,36,22,38,8,40,12,39,25,37,31,34,28,29,41,42,43,15,16,46,44,45,47,48/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s28;s26;s27;s29;s30s32;s33;s34;s36;s37;s38s39;;;s41s42;d15;d16;s43;s15s41;s16s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-27,-1.7321,0;-25,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-27.5,-2.5981,0;-24.5,-.866,0;-9.5,-2.5981,0;-14.5,-.866,0;-2,6.9282,0;-32.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-26,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-28.5,-2.5981,0;-23.5,-.866,0;-8.5,-2.5981,0;-15.5,-.866,0;-31.5,-2.5981,0;-7.5,-2.5981,0;-29.5,-2.5981,0;-22.5,-.866,0;-16.5,-.866,0;-30.5,-2.5981,0;-21.5,-.866,0;-17.5,-.866,0;-20.5,-.866,0;-18.5,-.866,0;-19.5,-.866,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-14,0,0;-12,-.7321,0;-10,-1.7321,0;-14,-1.7321,0;.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;-2,4.3301,0;-5.25,-1.299,0;-27.25,-1.299,0;-24.75,-2.1651,0;-.5,5.1962,0;-5.25,-3.0311,0;-27.25,-3.0311,0;-24.75,-.433,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-32.5,-2.0981,0;-32.5,-3.0981,0;-33,-2.5981,0;-.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;-26,-2.2321,0;-26,-1.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-23.5,-1.366,0;-23.5,-.366,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-15.5,-.366,0;-15.5,-1.366,0;-31.5,-3.0981,0;-31.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-22.5,-1.366,0;-22.5,-.366,0;-16.5,-.366,0;-16.5,-1.366,0;-30.5,-3.0981,0;-30.5,-2.0981,0;-21.5,-1.366,0;-21.5,-.366,0;-17.5,-.366,0;-17.5,-1.366,0;-20.5,-1.366,0;-20.5,-.366,0;-18.5,-.366,0;-18.5,-1.366,0;-19.5,-1.366,0;-19.5,-.366,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-11.567,-.4821,0;
Duplicates	ChEBI179071
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179071.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179071.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179071.sdf