CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178489 (94622)

Formula C₄₃H₇₀O₅

MW 667.02

InChIKey NBPTZMSSVWVHPD-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 -249.09575

PM7_Total_Energy_ev -7703.00077

PM7_Electronic_Energy_ev -102938.36262

PM7_Dipole_Debye 3.15116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev 0.745

PM7_COSMO_Area_square_ang 617.04

PM7_COSMO_Volue_cubic_ang 1006.85

PM7_Electron_Affinity_ev -0.745

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 10.047

PM7_Global_Hardness_ev 5.0235

PM7_Global_Softness_ev 0.19906439733253709

PM7_Chemical_Potential_ev -4.2785

PM7_Electronigativity_ev 4.2785

PM7_Back_Donation_Energy_ev -1.255875

PM7_Electrophilicity_ev 1.8219928585647458

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

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

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11,13,17-20,23-26,29-32,41,44H,3-10,12,14-16,21-22,27-28,33-40H2,1-2H3

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/h11,13,17-20,23-26,29-32,41,44H,3-10,12,14-16,21-22,27-28,33-40H2,1-2H3/b13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1

AuxInfo 1/0/N:17,18,30,31,36,37,34,39,26,40,13,38,9,35,21,27,4,14,2,10,19,23,1,6,3,5,20,22,7,8,11,12,24,25,32,33,28,29,41,42,43,15,16,46,44,45,47,48/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25s29;s26;s27;s30s34;s31;s35;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;8.5,-16.4545,0;8,-17.3205,0;.5,-2.5981,0;7.5,-14.7224,0;1.5,2.5981,0;6,-17.3205,0;0,-3.4641,0;8,-13.8564,0;2,3.4641,0;5.5,-18.1865,0;2,-6.9282,0;6,-10.3923,0;7,3.4641,0;-2.5,-18.1865,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8,-15.5885,0;7,-17.3205,0;.5,-4.3301,0;7.5,-12.9904,0;3,3.4641,0;4.5,-18.1865,0;1.5,-6.0622,0;6.5,-11.2583,0;6,3.4641,0;-1.5,-18.1865,0;1,-5.1962,0;7,-12.1244,0;4,3.4641,0;3.5,-18.1865,0;5,3.4641,0;-.5,-18.1865,0;2.5,-18.1865,0;.5,-18.1865,0;1.5,-18.1865,0;3.5,-7.7942,0;4.5,-9.5263,0;4,-8.6603,0;1.5,-7.7942,0;6.5,-9.5263,0;4.866,-8.1603,0;3,-6.9282,0;5,-10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9,-16.4545,0;8.25,-17.7535,0;1,-2.5981,0;7,-14.7224,0;1.75,2.1651,0;5.75,-16.8875,0;-.5,-3.4641,0;8.5,-13.8564,0;1.75,3.8971,0;5.75,-18.6196,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-2.5,-17.6865,0;-2.5,-18.6865,0;-3,-18.1865,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;7.567,-15.8385,0;8.433,-15.3385,0;7,-16.8205,0;7,-17.8205,0;.933,-4.0801,0;.067,-4.5801,0;7.067,-13.2404,0;7.933,-12.7404,0;3,2.9641,0;3,3.9641,0;4.5,-17.6865,0;4.5,-18.6865,0;1.067,-6.3122,0;1.933,-5.8122,0;6.933,-11.0083,0;6.067,-11.5083,0;6,3.9641,0;6,2.9641,0;-1.5,-18.6865,0;-1.5,-17.6865,0;1.433,-4.9462,0;.567,-5.4462,0;6.567,-12.3744,0;7.433,-11.8744,0;4,2.9641,0;4,3.9641,0;3.5,-17.6865,0;3.5,-18.6865,0;5,3.9641,0;5,2.9641,0;-.5,-18.6865,0;-.5,-17.6865,0;2.5,-17.6865,0;2.5,-18.6865,0;.5,-18.6865,0;.5,-17.6865,0;1.5,-17.6865,0;1.5,-18.6865,0;3.067,-8.0442,0;3.933,-7.5442,0;4.933,-9.2763,0;4.067,-9.7763,0;3.567,-8.9103,0;4.866,-7.6603,0;

Duplicates ChEBI178489

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178489.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178489.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178489.sdf

Formula	C₄₃H₇₀O₅
MW	667.02
InChIKey	NBPTZMSSVWVHPD-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	-249.09575
PM7_Total_Energy_ev	-7703.00077
PM7_Electronic_Energy_ev	-102938.36262
PM7_Dipole_Debye	3.15116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	0.745
PM7_COSMO_Area_square_ang	617.04
PM7_COSMO_Volue_cubic_ang	1006.85
PM7_Electron_Affinity_ev	-0.745
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	10.047
PM7_Global_Hardness_ev	5.0235
PM7_Global_Softness_ev	0.19906439733253709
PM7_Chemical_Potential_ev	-4.2785
PM7_Electronigativity_ev	4.2785
PM7_Back_Donation_Energy_ev	-1.255875
PM7_Electrophilicity_ev	1.8219928585647458
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11,13,17-20,23-26,29-32,41,44H,3-10,12,14-16,21-22,27-28,33-40H2,1-2H3
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/h11,13,17-20,23-26,29-32,41,44H,3-10,12,14-16,21-22,27-28,33-40H2,1-2H3/b13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1
AuxInfo	1/0/N:17,18,30,31,36,37,34,39,26,40,13,38,9,35,21,27,4,14,2,10,19,23,1,6,3,5,20,22,7,8,11,12,24,25,32,33,28,29,41,42,43,15,16,46,44,45,47,48/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25s29;s26;s27;s30s34;s31;s35;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;8.5,-16.4545,0;8,-17.3205,0;.5,-2.5981,0;7.5,-14.7224,0;1.5,2.5981,0;6,-17.3205,0;0,-3.4641,0;8,-13.8564,0;2,3.4641,0;5.5,-18.1865,0;2,-6.9282,0;6,-10.3923,0;7,3.4641,0;-2.5,-18.1865,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8,-15.5885,0;7,-17.3205,0;.5,-4.3301,0;7.5,-12.9904,0;3,3.4641,0;4.5,-18.1865,0;1.5,-6.0622,0;6.5,-11.2583,0;6,3.4641,0;-1.5,-18.1865,0;1,-5.1962,0;7,-12.1244,0;4,3.4641,0;3.5,-18.1865,0;5,3.4641,0;-.5,-18.1865,0;2.5,-18.1865,0;.5,-18.1865,0;1.5,-18.1865,0;3.5,-7.7942,0;4.5,-9.5263,0;4,-8.6603,0;1.5,-7.7942,0;6.5,-9.5263,0;4.866,-8.1603,0;3,-6.9282,0;5,-10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;9,-16.4545,0;8.25,-17.7535,0;1,-2.5981,0;7,-14.7224,0;1.75,2.1651,0;5.75,-16.8875,0;-.5,-3.4641,0;8.5,-13.8564,0;1.75,3.8971,0;5.75,-18.6196,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-2.5,-17.6865,0;-2.5,-18.6865,0;-3,-18.1865,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;7.567,-15.8385,0;8.433,-15.3385,0;7,-16.8205,0;7,-17.8205,0;.933,-4.0801,0;.067,-4.5801,0;7.067,-13.2404,0;7.933,-12.7404,0;3,2.9641,0;3,3.9641,0;4.5,-17.6865,0;4.5,-18.6865,0;1.067,-6.3122,0;1.933,-5.8122,0;6.933,-11.0083,0;6.067,-11.5083,0;6,3.9641,0;6,2.9641,0;-1.5,-18.6865,0;-1.5,-17.6865,0;1.433,-4.9462,0;.567,-5.4462,0;6.567,-12.3744,0;7.433,-11.8744,0;4,2.9641,0;4,3.9641,0;3.5,-17.6865,0;3.5,-18.6865,0;5,3.9641,0;5,2.9641,0;-.5,-18.6865,0;-.5,-17.6865,0;2.5,-17.6865,0;2.5,-18.6865,0;.5,-18.6865,0;.5,-17.6865,0;1.5,-17.6865,0;1.5,-18.6865,0;3.067,-8.0442,0;3.933,-7.5442,0;4.933,-9.2763,0;4.067,-9.7763,0;3.567,-8.9103,0;4.866,-7.6603,0;
Duplicates	ChEBI178489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178489.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178489.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178489.sdf