CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178991 (95048)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey IFKJKLZCVKHINU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 38

Unbranched_Chain 21

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 12.54

logP 12.7293

PSA 72.83

MR 218.843

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.40123

PM7_Total_Energy_ev -8003.00158

PM7_Electronic_Energy_ev -111018.37787

PM7_Dipole_Debye 2.73371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev 0.823

PM7_COSMO_Area_square_ang 635.93

PM7_COSMO_Volue_cubic_ang 1032.16

PM7_Electron_Affinity_ev -0.823

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 10.289

PM7_Global_Hardness_ev 5.1445

PM7_Global_Softness_ev 0.1943823500826125

PM7_Chemical_Potential_ev -4.3215

PM7_Electronigativity_ev 4.3215

PM7_Back_Donation_Energy_ev -1.286125

PM7_Electrophilicity_ev 1.815080401399553

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] (13~{Z},16~{Z})-docosa-13,16-dienoate

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

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

InChI 1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,43,46H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3

InChI_3D 1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,43,46H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m0/s1

AuxInfo 1/0/N:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,4,38,6,40,22,42,8,41,12,39,25,37,31,34,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s40s41;;;s43s44;d15;d16;s45;s15s43;s16s44;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;s43;s44;s44;s45;s48;/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;-29,-1.7321,0;-27,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-29.5,-2.5981,0;-26.5,-.866,0;-9.5,-2.5981,0;-14.5,-.866,0;-2,6.9282,0;-34.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-28,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-30.5,-2.5981,0;-25.5,-.866,0;-8.5,-2.5981,0;-15.5,-.866,0;-33.5,-2.5981,0;-7.5,-2.5981,0;-31.5,-2.5981,0;-24.5,-.866,0;-16.5,-.866,0;-32.5,-2.5981,0;-23.5,-.866,0;-17.5,-.866,0;-22.5,-.866,0;-18.5,-.866,0;-21.5,-.866,0;-19.5,-.866,0;-20.5,-.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;-29.25,-1.299,0;-26.75,-2.1651,0;-.5,5.1962,0;-5.25,-3.0311,0;-29.25,-3.0311,0;-26.75,-.433,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-34.5,-2.0981,0;-34.5,-3.0981,0;-35,-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;-28,-2.2321,0;-28,-1.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-25.5,-1.366,0;-25.5,-.366,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-15.5,-.366,0;-15.5,-1.366,0;-33.5,-3.0981,0;-33.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-24.5,-1.366,0;-24.5,-.366,0;-16.5,-.366,0;-16.5,-1.366,0;-32.5,-3.0981,0;-32.5,-2.0981,0;-23.5,-1.366,0;-23.5,-.366,0;-17.5,-.366,0;-17.5,-1.366,0;-22.5,-1.366,0;-22.5,-.366,0;-18.5,-.366,0;-18.5,-1.366,0;-21.5,-1.366,0;-21.5,-.366,0;-19.5,-.366,0;-19.5,-1.366,0;-20.5,-1.366,0;-20.5,-.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 ChEBI178991

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178991.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	IFKJKLZCVKHINU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	38
Unbranched_Chain	21
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	12.54
logP	12.7293
PSA	72.83
MR	218.843
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.40123
PM7_Total_Energy_ev	-8003.00158
PM7_Electronic_Energy_ev	-111018.37787
PM7_Dipole_Debye	2.73371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	0.823
PM7_COSMO_Area_square_ang	635.93
PM7_COSMO_Volue_cubic_ang	1032.16
PM7_Electron_Affinity_ev	-0.823
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	10.289
PM7_Global_Hardness_ev	5.1445
PM7_Global_Softness_ev	0.1943823500826125
PM7_Chemical_Potential_ev	-4.3215
PM7_Electronigativity_ev	4.3215
PM7_Back_Donation_Energy_ev	-1.286125
PM7_Electrophilicity_ev	1.815080401399553
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] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)O)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,43,46H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3
InChI_3D	1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,43,46H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m0/s1
AuxInfo	1/0/N:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,4,38,6,40,22,42,8,41,12,39,25,37,31,34,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s40s41;;;s43s44;d15;d16;s45;s15s43;s16s44;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;s43;s44;s44;s45;s48;/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;-29,-1.7321,0;-27,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-29.5,-2.5981,0;-26.5,-.866,0;-9.5,-2.5981,0;-14.5,-.866,0;-2,6.9282,0;-34.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-28,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-30.5,-2.5981,0;-25.5,-.866,0;-8.5,-2.5981,0;-15.5,-.866,0;-33.5,-2.5981,0;-7.5,-2.5981,0;-31.5,-2.5981,0;-24.5,-.866,0;-16.5,-.866,0;-32.5,-2.5981,0;-23.5,-.866,0;-17.5,-.866,0;-22.5,-.866,0;-18.5,-.866,0;-21.5,-.866,0;-19.5,-.866,0;-20.5,-.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;-29.25,-1.299,0;-26.75,-2.1651,0;-.5,5.1962,0;-5.25,-3.0311,0;-29.25,-3.0311,0;-26.75,-.433,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-34.5,-2.0981,0;-34.5,-3.0981,0;-35,-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;-28,-2.2321,0;-28,-1.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-25.5,-1.366,0;-25.5,-.366,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-15.5,-.366,0;-15.5,-1.366,0;-33.5,-3.0981,0;-33.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-24.5,-1.366,0;-24.5,-.366,0;-16.5,-.366,0;-16.5,-1.366,0;-32.5,-3.0981,0;-32.5,-2.0981,0;-23.5,-1.366,0;-23.5,-.366,0;-17.5,-.366,0;-17.5,-1.366,0;-22.5,-1.366,0;-22.5,-.366,0;-18.5,-.366,0;-18.5,-1.366,0;-21.5,-1.366,0;-21.5,-.366,0;-19.5,-.366,0;-19.5,-1.366,0;-20.5,-1.366,0;-20.5,-.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	ChEBI178991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178991.sdf