CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178422 (94555)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey NLBIPSBIDPZBDK-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 -284.30511

PM7_Total_Energy_ev -8030.80001

PM7_Electronic_Energy_ev -105426.0058

PM7_Dipole_Debye 3.48687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev 0.818

PM7_COSMO_Area_square_ang 702.83

PM7_COSMO_Volue_cubic_ang 1063.57

PM7_Electron_Affinity_ev -0.818

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -4.32

PM7_Electronigativity_ev 4.32

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 1.8161152199299337

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

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

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

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)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,43,46H,3-5,7,9-10,15-16,21-24,26,28-42H2,1-2H3

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

AuxInfo 1/0/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,4,24,30,19,35,6,38,10,40,22,42,28,41,34,39,36,37,31,32,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27s29;s28;s30;s31s34;s32;s35;s37;s38;s39;s40s41;;;s43s44;d13;d14;s45;s13s43;s14s44;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;28.5,2.5981,0;26.5,2.5981,0;0,-3.4641,0;2,3.4641,0;29,3.4641,0;26,1.7321,0;9,3.4641,0;14,1.7321,0;-2,-3.4641,0;34,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;27.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;30,3.4641,0;25,1.7321,0;8,3.4641,0;15,1.7321,0;33,3.4641,0;4,3.4641,0;31,3.4641,0;24,1.7321,0;7,3.4641,0;16,1.7321,0;32,3.4641,0;5,3.4641,0;23,1.7321,0;6,3.4641,0;17,1.7321,0;22,1.7321,0;18,1.7321,0;21,1.7321,0;19,1.7321,0;20,1.7321,0;10.5,2.5981,0;12.5,2.5981,0;11.5,2.5981,0;9.5,4.3301,0;13.5,.866,0;11.5,1.5981,0;9.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;28.75,2.1651,0;26.25,3.0311,0;.25,-3.8971,0;1.75,3.8971,0;28.75,3.8971,0;26.25,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;34,2.9641,0;34,3.9641,0;34.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;27.5,3.0981,0;27.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;30,2.9641,0;30,3.9641,0;25,2.2321,0;25,1.2321,0;8,3.9641,0;8,2.9641,0;15,1.2321,0;15,2.2321,0;33,3.9641,0;33,2.9641,0;4,2.9641,0;4,3.9641,0;31,2.9641,0;31,3.9641,0;24,2.2321,0;24,1.2321,0;7,3.9641,0;7,2.9641,0;16,1.2321,0;16,2.2321,0;32,3.9641,0;32,2.9641,0;5,2.9641,0;5,3.9641,0;23,2.2321,0;23,1.2321,0;6,3.9641,0;6,2.9641,0;17,1.2321,0;17,2.2321,0;22,2.2321,0;22,1.2321,0;18,1.2321,0;18,2.2321,0;21,2.2321,0;21,1.2321,0;19,1.2321,0;19,2.2321,0;20,2.2321,0;20,1.2321,0;10.5,3.0981,0;10.5,2.0981,0;12.5,2.0981,0;12.5,3.0981,0;11.5,3.0981,0;11.067,1.3481,0;

Duplicates ChEBI178422

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178422.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	NLBIPSBIDPZBDK-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	-284.30511
PM7_Total_Energy_ev	-8030.80001
PM7_Electronic_Energy_ev	-105426.0058
PM7_Dipole_Debye	3.48687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	0.818
PM7_COSMO_Area_square_ang	702.83
PM7_COSMO_Volue_cubic_ang	1063.57
PM7_Electron_Affinity_ev	-0.818
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-4.32
PM7_Electronigativity_ev	4.32
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	1.8161152199299337
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)O
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)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,43,46H,3-5,7,9-10,15-16,21-24,26,28-42H2,1-2H3
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)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,43,46H,3-5,7,9-10,15-16,21-24,26,28-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-/t43-/m0/s1
AuxInfo	1/0/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,4,24,30,19,35,6,38,10,40,22,42,28,41,34,39,36,37,31,32,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26;s27s29;s28;s30;s31s34;s32;s35;s37;s38;s39;s40s41;;;s43s44;d13;d14;s45;s13s43;s14s44;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;28.5,2.5981,0;26.5,2.5981,0;0,-3.4641,0;2,3.4641,0;29,3.4641,0;26,1.7321,0;9,3.4641,0;14,1.7321,0;-2,-3.4641,0;34,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;27.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;30,3.4641,0;25,1.7321,0;8,3.4641,0;15,1.7321,0;33,3.4641,0;4,3.4641,0;31,3.4641,0;24,1.7321,0;7,3.4641,0;16,1.7321,0;32,3.4641,0;5,3.4641,0;23,1.7321,0;6,3.4641,0;17,1.7321,0;22,1.7321,0;18,1.7321,0;21,1.7321,0;19,1.7321,0;20,1.7321,0;10.5,2.5981,0;12.5,2.5981,0;11.5,2.5981,0;9.5,4.3301,0;13.5,.866,0;11.5,1.5981,0;9.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;28.75,2.1651,0;26.25,3.0311,0;.25,-3.8971,0;1.75,3.8971,0;28.75,3.8971,0;26.25,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;34,2.9641,0;34,3.9641,0;34.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;27.5,3.0981,0;27.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;30,2.9641,0;30,3.9641,0;25,2.2321,0;25,1.2321,0;8,3.9641,0;8,2.9641,0;15,1.2321,0;15,2.2321,0;33,3.9641,0;33,2.9641,0;4,2.9641,0;4,3.9641,0;31,2.9641,0;31,3.9641,0;24,2.2321,0;24,1.2321,0;7,3.9641,0;7,2.9641,0;16,1.2321,0;16,2.2321,0;32,3.9641,0;32,2.9641,0;5,2.9641,0;5,3.9641,0;23,2.2321,0;23,1.2321,0;6,3.9641,0;6,2.9641,0;17,1.2321,0;17,2.2321,0;22,2.2321,0;22,1.2321,0;18,1.2321,0;18,2.2321,0;21,2.2321,0;21,1.2321,0;19,1.2321,0;19,2.2321,0;20,2.2321,0;20,1.2321,0;10.5,3.0981,0;10.5,2.0981,0;12.5,2.0981,0;12.5,3.0981,0;11.5,3.0981,0;11.067,1.3481,0;
Duplicates	ChEBI178422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178422.sdf