CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178420 (94553)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey TWCMTRCNZDNRCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

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 13.19

logP 12.9533

PSA 72.83

MR 219.317

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.80596

PM7_Total_Energy_ev -8030.70244

PM7_Electronic_Energy_ev -106441.09681

PM7_Dipole_Debye 2.09757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 698.81

PM7_COSMO_Volue_cubic_ang 1091.1

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.8418118041678562

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-icos-11-enoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate

SMILES C(=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC

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

InChI 1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-42H2,1-2H3

InChI_3D 1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-/t43-/m0/s1

AuxInfo 1/0/N:15,16,21,27,9,33,7,38,19,39,5,35,3,29,17,23,1,11,2,12,18,4,24,6,30,20,36,8,40,10,42,22,41,28,37,34,31,32,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27;s28s32;s29;s30;s31;s33;s35s38;s36;s37;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;-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;-1,5.1962,0;-5.5,-2.5981,0;-13,11.2679,0;-12.134,10.7679,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-13,19.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-13,12.2679,0;-12.134,9.7679,0;-12.134,1.7679,0;-10.5,-2.5981,0;-13,18.2679,0;-7.5,-2.5981,0;-13,13.2679,0;-12.134,8.7679,0;-12.134,2.7679,0;-9.5,-2.5981,0;-13,17.2679,0;-8.5,-2.5981,0;-13,14.2679,0;-12.134,7.7679,0;-12.134,3.7679,0;-13,16.2679,0;-13,15.2679,0;-12.134,6.7679,0;-12.134,4.7679,0;-12.134,5.7679,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-11.268,.2679,0;-12,-3.4641,0;-13,-3.7321,0;-13,.2679,0;-12,-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;-.5,5.1962,0;-5.25,-3.0311,0;-13.433,11.0179,0;-11.701,11.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.5,19.2679,0;-13.5,19.2679,0;-13,19.7679,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.5,12.2679,0;-13.5,12.2679,0;-12.634,9.7679,0;-11.634,9.7679,0;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-13.5,18.2679,0;-12.5,18.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.5,13.2679,0;-13.5,13.2679,0;-12.634,8.7679,0;-11.634,8.7679,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-13.5,17.2679,0;-12.5,17.2679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-12.5,14.2679,0;-13.5,14.2679,0;-12.634,7.7679,0;-11.634,7.7679,0;-11.634,3.7679,0;-12.634,3.7679,0;-13.5,16.2679,0;-12.5,16.2679,0;-12.5,15.2679,0;-13.5,15.2679,0;-12.634,6.7679,0;-11.634,6.7679,0;-11.634,4.7679,0;-12.634,4.7679,0;-12.634,5.7679,0;-11.634,5.7679,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;-13.433,-3.9821,0;

Duplicates ChEBI178420

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178420.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	TWCMTRCNZDNRCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
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	13.19
logP	12.9533
PSA	72.83
MR	219.317
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.80596
PM7_Total_Energy_ev	-8030.70244
PM7_Electronic_Energy_ev	-106441.09681
PM7_Dipole_Debye	2.09757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	698.81
PM7_COSMO_Volue_cubic_ang	1091.1
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.8418118041678562
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-icos-11-enoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-42H2,1-2H3
InChI_3D	1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-/t43-/m0/s1
AuxInfo	1/0/N:15,16,21,27,9,33,7,38,19,39,5,35,3,29,17,23,1,11,2,12,18,4,24,6,30,20,36,8,40,10,42,22,41,28,37,34,31,32,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27;s28s32;s29;s30;s31;s33;s35s38;s36;s37;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;-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;-1,5.1962,0;-5.5,-2.5981,0;-13,11.2679,0;-12.134,10.7679,0;-12.134,.7679,0;-11.5,-2.5981,0;-2,6.9282,0;-13,19.2679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-13,12.2679,0;-12.134,9.7679,0;-12.134,1.7679,0;-10.5,-2.5981,0;-13,18.2679,0;-7.5,-2.5981,0;-13,13.2679,0;-12.134,8.7679,0;-12.134,2.7679,0;-9.5,-2.5981,0;-13,17.2679,0;-8.5,-2.5981,0;-13,14.2679,0;-12.134,7.7679,0;-12.134,3.7679,0;-13,16.2679,0;-13,15.2679,0;-12.134,6.7679,0;-12.134,4.7679,0;-12.134,5.7679,0;-13,-2.7321,0;-13,-.7321,0;-13,-1.7321,0;-11.268,.2679,0;-12,-3.4641,0;-13,-3.7321,0;-13,.2679,0;-12,-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;-.5,5.1962,0;-5.25,-3.0311,0;-13.433,11.0179,0;-11.701,11.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.5,19.2679,0;-13.5,19.2679,0;-13,19.7679,0;-.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;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.5,12.2679,0;-13.5,12.2679,0;-12.634,9.7679,0;-11.634,9.7679,0;-11.634,1.7679,0;-12.634,1.7679,0;-10.5,-3.0981,0;-10.5,-2.0981,0;-13.5,18.2679,0;-12.5,18.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.5,13.2679,0;-13.5,13.2679,0;-12.634,8.7679,0;-11.634,8.7679,0;-11.634,2.7679,0;-12.634,2.7679,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-13.5,17.2679,0;-12.5,17.2679,0;-8.5,-2.0981,0;-8.5,-3.0981,0;-12.5,14.2679,0;-13.5,14.2679,0;-12.634,7.7679,0;-11.634,7.7679,0;-11.634,3.7679,0;-12.634,3.7679,0;-13.5,16.2679,0;-12.5,16.2679,0;-12.5,15.2679,0;-13.5,15.2679,0;-12.634,6.7679,0;-11.634,6.7679,0;-11.634,4.7679,0;-12.634,4.7679,0;-12.634,5.7679,0;-11.634,5.7679,0;-13.5,-2.7321,0;-12.5,-2.7321,0;-12.5,-.7321,0;-13.5,-.7321,0;-13.5,-1.7321,0;-13.433,-3.9821,0;
Duplicates	ChEBI178420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178420.sdf