CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178419 (94552)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey PZPBNNFYTRYMLV-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 -282.67035

PM7_Total_Energy_ev -8030.71663

PM7_Electronic_Energy_ev -106206.83252

PM7_Dipole_Debye 4.11439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 709.52

PM7_COSMO_Volue_cubic_ang 1067.78

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 1.816879049262028

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11-14,17-20,22,24,28,30,43,46H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3

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/h11-14,17-20,22,24,28,30,43,46H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-/m0/s1

AuxInfo 1/0/N:15,16,27,28,35,36,29,31,21,23,9,11,5,7,18,20,3,8,1,12,17,2,24,4,32,19,38,6,40,10,42,22,41,30,39,37,33,34,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25;s26;s27s29;s28s31;s30s34;s32;s33;s38;s39;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;12.7942,-5.8923,0;11.7942,-4.1602,0;-3,-1.7321,0;-1.634,4.0981,0;13.7942,-5.8923,0;10.7942,-4.1602,0;5.7942,4.5,0;3.5622,7.0981,0;-.5,-6.0622,0;16.2942,-10.2224,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;12.2942,-5.0263,0;-2.5,-2.5981,0;-.7679,4.5981,0;14.2942,-6.7583,0;10.2942,-3.2942,0;6.2942,3.634,0;2.6962,6.5981,0;-1,-5.1962,0;15.7942,-9.3564,0;-2,-3.4641,0;.0981,5.0981,0;14.7942,-7.6243,0;9.7942,-2.4282,0;6.7942,2.768,0;1.8301,6.0981,0;-1.5,-4.3301,0;15.2942,-8.4904,0;.9641,5.5981,0;9.2942,-1.5622,0;7.2942,1.9019,0;8.7942,-.6961,0;7.7942,1.0359,0;8.2942,.1699,0;4.7942,7.9641,0;5.7942,6.2321,0;5.2942,7.0981,0;4.7942,4.5,0;3.5622,8.0981,0;4.2942,8.8301,0;6.2942,5.366,0;4.4282,6.5981,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;12.5442,-6.3253,0;12.0442,-3.7272,0;-3.5,-1.7321,0;-2.067,4.3481,0;14.0442,-5.4593,0;10.5442,-4.5933,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;15.8612,-10.4724,0;16.7272,-9.9724,0;16.5442,-10.6554,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;12.7272,-4.7763,0;11.8612,-5.2763,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-.5179,4.1651,0;-1.0179,5.0311,0;13.8612,-7.0083,0;14.7272,-6.5083,0;10.7272,-3.0442,0;9.8612,-3.5442,0;5.8612,3.384,0;6.7272,3.884,0;2.4462,7.0311,0;2.9462,6.1651,0;-1.433,-5.4462,0;-.567,-4.9462,0;16.2272,-9.1064,0;15.3612,-9.6064,0;-1.567,-3.2141,0;-2.433,-3.7141,0;.3481,4.6651,0;-.1519,5.5311,0;14.3612,-7.8743,0;15.2272,-7.3743,0;10.2272,-2.1782,0;9.3612,-2.6782,0;6.3612,2.518,0;7.2272,3.018,0;1.5801,6.5311,0;2.0801,5.6651,0;-1.933,-4.5801,0;-1.067,-4.0801,0;15.7272,-8.2404,0;14.8612,-8.7404,0;1.2141,5.1651,0;.7141,6.0311,0;9.7272,-1.3122,0;8.8612,-1.8122,0;6.8612,1.6519,0;7.7272,2.1519,0;9.2272,-.4461,0;8.3612,-.9461,0;7.3612,.7859,0;8.2272,1.2859,0;8.7272,.4199,0;7.8612,-.0801,0;5.2272,8.2141,0;4.3612,7.7141,0;5.3612,5.9821,0;6.2272,6.4821,0;5.7272,7.3481,0;4.5442,9.2631,0;

Duplicates ChEBI178419

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178419.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178419.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178419.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	PZPBNNFYTRYMLV-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	-282.67035
PM7_Total_Energy_ev	-8030.71663
PM7_Electronic_Energy_ev	-106206.83252
PM7_Dipole_Debye	4.11439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	709.52
PM7_COSMO_Volue_cubic_ang	1067.78
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	1.816879049262028
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11-14,17-20,22,24,28,30,43,46H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3
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/h11-14,17-20,22,24,28,30,43,46H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-/m0/s1
AuxInfo	1/0/N:15,16,27,28,35,36,29,31,21,23,9,11,5,7,18,20,3,8,1,12,17,2,24,4,32,19,38,6,40,10,42,22,41,30,39,37,33,34,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25;s26;s27s29;s28s31;s30s34;s32;s33;s38;s39;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;12.7942,-5.8923,0;11.7942,-4.1602,0;-3,-1.7321,0;-1.634,4.0981,0;13.7942,-5.8923,0;10.7942,-4.1602,0;5.7942,4.5,0;3.5622,7.0981,0;-.5,-6.0622,0;16.2942,-10.2224,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;12.2942,-5.0263,0;-2.5,-2.5981,0;-.7679,4.5981,0;14.2942,-6.7583,0;10.2942,-3.2942,0;6.2942,3.634,0;2.6962,6.5981,0;-1,-5.1962,0;15.7942,-9.3564,0;-2,-3.4641,0;.0981,5.0981,0;14.7942,-7.6243,0;9.7942,-2.4282,0;6.7942,2.768,0;1.8301,6.0981,0;-1.5,-4.3301,0;15.2942,-8.4904,0;.9641,5.5981,0;9.2942,-1.5622,0;7.2942,1.9019,0;8.7942,-.6961,0;7.7942,1.0359,0;8.2942,.1699,0;4.7942,7.9641,0;5.7942,6.2321,0;5.2942,7.0981,0;4.7942,4.5,0;3.5622,8.0981,0;4.2942,8.8301,0;6.2942,5.366,0;4.4282,6.5981,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;12.5442,-6.3253,0;12.0442,-3.7272,0;-3.5,-1.7321,0;-2.067,4.3481,0;14.0442,-5.4593,0;10.5442,-4.5933,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;15.8612,-10.4724,0;16.7272,-9.9724,0;16.5442,-10.6554,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;12.7272,-4.7763,0;11.8612,-5.2763,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-.5179,4.1651,0;-1.0179,5.0311,0;13.8612,-7.0083,0;14.7272,-6.5083,0;10.7272,-3.0442,0;9.8612,-3.5442,0;5.8612,3.384,0;6.7272,3.884,0;2.4462,7.0311,0;2.9462,6.1651,0;-1.433,-5.4462,0;-.567,-4.9462,0;16.2272,-9.1064,0;15.3612,-9.6064,0;-1.567,-3.2141,0;-2.433,-3.7141,0;.3481,4.6651,0;-.1519,5.5311,0;14.3612,-7.8743,0;15.2272,-7.3743,0;10.2272,-2.1782,0;9.3612,-2.6782,0;6.3612,2.518,0;7.2272,3.018,0;1.5801,6.5311,0;2.0801,5.6651,0;-1.933,-4.5801,0;-1.067,-4.0801,0;15.7272,-8.2404,0;14.8612,-8.7404,0;1.2141,5.1651,0;.7141,6.0311,0;9.7272,-1.3122,0;8.8612,-1.8122,0;6.8612,1.6519,0;7.7272,2.1519,0;9.2272,-.4461,0;8.3612,-.9461,0;7.3612,.7859,0;8.2272,1.2859,0;8.7272,.4199,0;7.8612,-.0801,0;5.2272,8.2141,0;4.3612,7.7141,0;5.3612,5.9821,0;6.2272,6.4821,0;5.7272,7.3481,0;4.5442,9.2631,0;
Duplicates	ChEBI178419
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178419.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178419.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178419.sdf