CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189956 (104065)

Formula C₄₁H₆₆O₅

MW 638.97

InChIKey OREPPYIZSZCDHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 34

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 10.56

logP 11.1689

PSA 72.83

MR 199.615

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.46156

PM7_Total_Energy_ev -7403.07847

PM7_Electronic_Energy_ev -94953.18821

PM7_Dipole_Debye 2.646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev 0.932

PM7_COSMO_Area_square_ang 611.41

PM7_COSMO_Volue_cubic_ang 957.13

PM7_Electron_Affinity_ev -0.932

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 10.292

PM7_Global_Hardness_ev 5.146

PM7_Global_Softness_ev 0.194325689856199

PM7_Chemical_Potential_ev -4.214

PM7_Electronigativity_ev 4.214

PM7_Back_Donation_Energy_ev -1.2865

PM7_Electrophilicity_ev 1.7253979790128255

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,27,29,39,42H,3-4,6,8-10,15-16,20,24-26,28,30-38H2,1-2H3

InChI_3D 1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,27,29,39,42H,3-4,6,8-10,15-16,20,24-26,28,30-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1

AuxInfo 1/0/N:17,18,24,30,11,35,7,32,21,26,5,13,3,9,19,23,1,10,2,20,14,4,6,27,22,33,8,36,12,38,25,37,31,34,28,29,39,40,41,15,16,44,42,43,45,46/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36s37;;;s39s40;d15;d16;s39;s15s40;s16s41;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;s44;/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;-12,-13.7321,0;-12,-11.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,-14.2321,0;-12.866,-11.2321,0;-9.5,-2.5981,0;-12.866,-3.2321,0;-2,6.9282,0;-11.134,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,-12.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,-15.2321,0;-12.866,-10.2321,0;-8.5,-2.5981,0;-12.866,-4.2321,0;-11.134,-18.2321,0;-7.5,-2.5981,0;-11.134,-16.2321,0;-12.866,-9.2321,0;-12.866,-5.2321,0;-11.134,-17.2321,0;-12.866,-8.2321,0;-12.866,-6.2321,0;-12.866,-7.2321,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-13.732,-2.7321,0;-14,-1.7321,0;-10,-1.7321,0;-12,-2.7321,0;.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;-12.433,-13.9821,0;-11.567,-11.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,-13.9821,0;-13.299,-11.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.634,-19.2321,0;-10.634,-19.2321,0;-11.134,-19.7321,0;-.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;-11.5,-12.7321,0;-12.5,-12.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,-15.2321,0;-10.634,-15.2321,0;-12.366,-10.2321,0;-13.366,-10.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-13.366,-4.2321,0;-12.366,-4.2321,0;-10.634,-18.2321,0;-11.634,-18.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,-16.2321,0;-10.634,-16.2321,0;-12.366,-9.2321,0;-13.366,-9.2321,0;-13.366,-5.2321,0;-12.366,-5.2321,0;-10.634,-17.2321,0;-11.634,-17.2321,0;-12.366,-8.2321,0;-13.366,-8.2321,0;-13.366,-6.2321,0;-12.366,-6.2321,0;-12.366,-7.2321,0;-13.366,-7.2321,0;-13,-1.2321,0;-13,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-12,-1.2321,0;-14.25,-1.299,0;

Duplicates ChEBI189956

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189956.sdf

Formula	C₄₁H₆₆O₅
MW	638.97
InChIKey	OREPPYIZSZCDHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	34
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	10.56
logP	11.1689
PSA	72.83
MR	199.615
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.46156
PM7_Total_Energy_ev	-7403.07847
PM7_Electronic_Energy_ev	-94953.18821
PM7_Dipole_Debye	2.646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	0.932
PM7_COSMO_Area_square_ang	611.41
PM7_COSMO_Volue_cubic_ang	957.13
PM7_Electron_Affinity_ev	-0.932
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	10.292
PM7_Global_Hardness_ev	5.146
PM7_Global_Softness_ev	0.194325689856199
PM7_Chemical_Potential_ev	-4.214
PM7_Electronigativity_ev	4.214
PM7_Back_Donation_Energy_ev	-1.2865
PM7_Electrophilicity_ev	1.7253979790128255
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,27,29,39,42H,3-4,6,8-10,15-16,20,24-26,28,30-38H2,1-2H3
InChI_3D	1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,27,29,39,42H,3-4,6,8-10,15-16,20,24-26,28,30-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1
AuxInfo	1/0/N:17,18,24,30,11,35,7,32,21,26,5,13,3,9,19,23,1,10,2,20,14,4,6,27,22,33,8,36,12,38,25,37,31,34,28,29,39,40,41,15,16,44,42,43,45,46/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36s37;;;s39s40;d15;d16;s39;s15s40;s16s41;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;s44;/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;-12,-13.7321,0;-12,-11.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,-14.2321,0;-12.866,-11.2321,0;-9.5,-2.5981,0;-12.866,-3.2321,0;-2,6.9282,0;-11.134,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,-12.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,-15.2321,0;-12.866,-10.2321,0;-8.5,-2.5981,0;-12.866,-4.2321,0;-11.134,-18.2321,0;-7.5,-2.5981,0;-11.134,-16.2321,0;-12.866,-9.2321,0;-12.866,-5.2321,0;-11.134,-17.2321,0;-12.866,-8.2321,0;-12.866,-6.2321,0;-12.866,-7.2321,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-13.732,-2.7321,0;-14,-1.7321,0;-10,-1.7321,0;-12,-2.7321,0;.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;-12.433,-13.9821,0;-11.567,-11.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,-13.9821,0;-13.299,-11.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.634,-19.2321,0;-10.634,-19.2321,0;-11.134,-19.7321,0;-.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;-11.5,-12.7321,0;-12.5,-12.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,-15.2321,0;-10.634,-15.2321,0;-12.366,-10.2321,0;-13.366,-10.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-13.366,-4.2321,0;-12.366,-4.2321,0;-10.634,-18.2321,0;-11.634,-18.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,-16.2321,0;-10.634,-16.2321,0;-12.366,-9.2321,0;-13.366,-9.2321,0;-13.366,-5.2321,0;-12.366,-5.2321,0;-10.634,-17.2321,0;-11.634,-17.2321,0;-12.366,-8.2321,0;-13.366,-8.2321,0;-13.366,-6.2321,0;-12.366,-6.2321,0;-12.366,-7.2321,0;-13.366,-7.2321,0;-13,-1.2321,0;-13,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-12,-1.2321,0;-14.25,-1.299,0;
Duplicates	ChEBI189956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189956.sdf