CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178986 (95043)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey YPPVKMCWNOTHQA-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 -260.02498

PM7_Total_Energy_ev -8003.03005

PM7_Electronic_Energy_ev -104856.66411

PM7_Dipole_Debye 3.23642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev 0.787

PM7_COSMO_Area_square_ang 681.24

PM7_COSMO_Volue_cubic_ang 1061.69

PM7_Electron_Affinity_ev -0.787

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 10.193

PM7_Global_Hardness_ev 5.0965

PM7_Global_Softness_ev 0.19621308741293045

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.274125

PM7_Electrophilicity_ev 1.8220141518689297

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3

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/h11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m1/s1

AuxInfo 1/0/N:17,18,30,31,37,38,33,41,25,42,12,40,8,35,20,27,3,14,1,10,19,2,23,4,6,21,5,9,22,13,7,26,11,34,24,39,32,36,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s8;s4s9;s5s7;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25;s26;s27;s29;s30s33;s31;s34s36;s35;s38;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;19.5,2.5981,0;20,3.4641,0;17.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;22,3.4641,0;17,1.7321,0;-3,-1.7321,0;2,3.4641,0;22.5,4.3301,0;13,1.7321,0;8,3.4641,0;-.5,-6.0622,0;30.5,4.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;18.5,2.5981,0;21,3.4641,0;16,1.7321,0;-2.5,-2.5981,0;3,3.4641,0;23.5,4.3301,0;14,1.7321,0;7,3.4641,0;-1,-5.1962,0;29.5,4.3301,0;15,1.7321,0;-2,-3.4641,0;4,3.4641,0;24.5,4.3301,0;6,3.4641,0;-1.5,-4.3301,0;28.5,4.3301,0;5,3.4641,0;25.5,4.3301,0;27.5,4.3301,0;26.5,4.3301,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;12.5,.866,0;8.5,4.3301,0;10.5,3.5981,0;12.5,2.5981,0;8.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;19.75,2.1651,0;19.75,3.8971,0;17.25,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;22.25,3.0311,0;17.25,1.299,0;-3.5,-1.7321,0;1.75,3.8971,0;22.25,4.7631,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;30.5,3.8301,0;30.5,4.8301,0;31,4.3301,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;18.5,3.0981,0;18.5,2.0981,0;21,2.9641,0;21,3.9641,0;16,2.2321,0;16,1.2321,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;23.5,3.8301,0;23.5,4.8301,0;14,1.2321,0;14,2.2321,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;29.5,4.8301,0;29.5,3.8301,0;15,2.2321,0;15,1.2321,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;24.5,3.8301,0;24.5,4.8301,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;28.5,4.8301,0;28.5,3.8301,0;5,2.9641,0;5,3.9641,0;25.5,3.8301,0;25.5,4.8301,0;27.5,4.8301,0;27.5,3.8301,0;26.5,3.8301,0;26.5,4.8301,0;11.5,2.0981,0;11.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;10.5,2.0981,0;10.933,3.8481,0;

Duplicates ChEBI178986

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178986.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178986.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178986.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	YPPVKMCWNOTHQA-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	-260.02498
PM7_Total_Energy_ev	-8003.03005
PM7_Electronic_Energy_ev	-104856.66411
PM7_Dipole_Debye	3.23642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	0.787
PM7_COSMO_Area_square_ang	681.24
PM7_COSMO_Volue_cubic_ang	1061.69
PM7_Electron_Affinity_ev	-0.787
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	10.193
PM7_Global_Hardness_ev	5.0965
PM7_Global_Softness_ev	0.19621308741293045
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.274125
PM7_Electrophilicity_ev	1.8220141518689297
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3
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/h11,13,17-20,22,24-25,27-28,30-31,33,43,46H,3-10,12,14-16,21,23,26,29,32,34-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-/t43-/m1/s1
AuxInfo	1/0/N:17,18,30,31,37,38,33,41,25,42,12,40,8,35,20,27,3,14,1,10,19,2,23,4,6,21,5,9,22,13,7,26,11,34,24,39,32,36,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s8;s4s9;s5s7;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25;s26;s27;s29;s30s33;s31;s34s36;s35;s38;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;19.5,2.5981,0;20,3.4641,0;17.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;22,3.4641,0;17,1.7321,0;-3,-1.7321,0;2,3.4641,0;22.5,4.3301,0;13,1.7321,0;8,3.4641,0;-.5,-6.0622,0;30.5,4.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;18.5,2.5981,0;21,3.4641,0;16,1.7321,0;-2.5,-2.5981,0;3,3.4641,0;23.5,4.3301,0;14,1.7321,0;7,3.4641,0;-1,-5.1962,0;29.5,4.3301,0;15,1.7321,0;-2,-3.4641,0;4,3.4641,0;24.5,4.3301,0;6,3.4641,0;-1.5,-4.3301,0;28.5,4.3301,0;5,3.4641,0;25.5,4.3301,0;27.5,4.3301,0;26.5,4.3301,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;12.5,.866,0;8.5,4.3301,0;10.5,3.5981,0;12.5,2.5981,0;8.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;19.75,2.1651,0;19.75,3.8971,0;17.25,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;22.25,3.0311,0;17.25,1.299,0;-3.5,-1.7321,0;1.75,3.8971,0;22.25,4.7631,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;30.5,3.8301,0;30.5,4.8301,0;31,4.3301,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;18.5,3.0981,0;18.5,2.0981,0;21,2.9641,0;21,3.9641,0;16,2.2321,0;16,1.2321,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;23.5,3.8301,0;23.5,4.8301,0;14,1.2321,0;14,2.2321,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;29.5,4.8301,0;29.5,3.8301,0;15,2.2321,0;15,1.2321,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;24.5,3.8301,0;24.5,4.8301,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;28.5,4.8301,0;28.5,3.8301,0;5,2.9641,0;5,3.9641,0;25.5,3.8301,0;25.5,4.8301,0;27.5,4.8301,0;27.5,3.8301,0;26.5,3.8301,0;26.5,4.8301,0;11.5,2.0981,0;11.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;10.5,2.0981,0;10.933,3.8481,0;
Duplicates	ChEBI178986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178986.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178986.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178986.sdf