CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178989 (95046)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey DUHDCLLOYPIOGP-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 -257.10098

PM7_Total_Energy_ev -8002.9364

PM7_Electronic_Energy_ev -104030.16405

PM7_Dipole_Debye 4.52532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev 0.98

PM7_COSMO_Area_square_ang 708.51

PM7_COSMO_Volue_cubic_ang 1028.74

PM7_Electron_Affinity_ev -0.98

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 10.418

PM7_Global_Hardness_ev 5.209

PM7_Global_Softness_ev 0.1919754271453254

PM7_Chemical_Potential_ev -4.229

PM7_Electronigativity_ev 4.229

PM7_Back_Donation_Energy_ev -1.30225

PM7_Electrophilicity_ev 1.7166866001151853

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

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

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

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)50-43(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/h11-14,17-20,22,24,28,30,34,36,43,46H,3-10,15-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3

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)50-43(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/h11-14,17-20,22,24,28,30,34,36,43,46H,3-10,15-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m0/s1

AuxInfo 1/0/N:17,18,30,31,36,37,32,33,25,26,12,13,8,9,22,23,6,10,4,14,20,2,27,1,34,19,38,3,40,5,42,21,41,7,39,11,35,24,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15;s16s24;s17;s18;s25;s26;s27;s28;s30s32;s31s33;s34;s35;s38;s39;s40s41;;;s43s44;d15;d16;s43;s15s44;s16s45;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;8.3564,13.7942,0;6.6244,12.7942,0;-4,3.4641,0;2,-5.1962,0;9.2224,13.2942,0;5.7583,13.2942,0;-2.9019,8.2942,0;-5.5,6.0622,0;4.5,-9.5263,0;13.5526,15.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;7.4904,13.2942,0;-4.5,4.3301,0;2.5,-6.0622,0;10.0885,13.7942,0;4.8923,12.7942,0;-2.0359,8.7942,0;-5,5.1962,0;4,-8.6603,0;12.6865,15.2942,0;3,-6.9282,0;10.9545,14.2942,0;4.0263,12.2942,0;-1.1699,9.2942,0;3.5,-7.7942,0;11.8205,14.7942,0;3.1603,11.7942,0;-.3038,9.7942,0;2.2942,11.2942,0;.5622,10.2942,0;1.4282,10.7942,0;-6.366,7.2942,0;-4.634,8.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-6.5,6.0622,0;-7.232,6.7942,0;-3.768,8.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;8.3564,14.2942,0;6.6244,12.2942,0;-4.25,3.0311,0;2.25,-4.7631,0;9.2224,12.7942,0;5.7583,13.7942,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;13.3026,16.2272,0;13.8026,15.3612,0;13.9856,16.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;7.7404,12.8612,0;7.2404,13.7272,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;9.8385,14.2272,0;10.3385,13.3612,0;4.6423,13.2272,0;5.1423,12.3612,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-5.433,4.9462,0;-4.567,5.4462,0;4.433,-8.4103,0;3.567,-8.9103,0;12.9365,14.8612,0;12.4365,15.7272,0;2.567,-7.1782,0;3.433,-6.6782,0;10.7045,14.7272,0;11.2045,13.8612,0;3.7763,12.7272,0;4.2763,11.8612,0;-.9199,8.8612,0;-1.4199,9.7272,0;3.933,-7.5442,0;3.067,-8.0442,0;12.0705,14.3612,0;11.5705,15.2272,0;2.9103,12.2272,0;3.4103,11.3612,0;-.0538,9.3612,0;-.5538,10.2272,0;2.0442,11.7272,0;2.5442,10.8612,0;.8122,9.8612,0;.3122,10.7272,0;1.1782,11.2272,0;1.6782,10.3612,0;-6.616,7.7272,0;-6.116,6.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-5.75,8.2272,0;-7.6651,7.0442,0;

Duplicates ChEBI178989

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178989.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	DUHDCLLOYPIOGP-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	-257.10098
PM7_Total_Energy_ev	-8002.9364
PM7_Electronic_Energy_ev	-104030.16405
PM7_Dipole_Debye	4.52532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	0.98
PM7_COSMO_Area_square_ang	708.51
PM7_COSMO_Volue_cubic_ang	1028.74
PM7_Electron_Affinity_ev	-0.98
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	10.418
PM7_Global_Hardness_ev	5.209
PM7_Global_Softness_ev	0.1919754271453254
PM7_Chemical_Potential_ev	-4.229
PM7_Electronigativity_ev	4.229
PM7_Back_Donation_Energy_ev	-1.30225
PM7_Electrophilicity_ev	1.7166866001151853
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO
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)50-43(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/h11-14,17-20,22,24,28,30,34,36,43,46H,3-10,15-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3
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)50-43(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/h11-14,17-20,22,24,28,30,34,36,43,46H,3-10,15-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m0/s1
AuxInfo	1/0/N:17,18,30,31,36,37,32,33,25,26,12,13,8,9,22,23,6,10,4,14,20,2,27,1,34,19,38,3,40,5,42,21,41,7,39,11,35,24,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15;s16s24;s17;s18;s25;s26;s27;s28;s30s32;s31s33;s34;s35;s38;s39;s40s41;;;s43s44;d15;d16;s43;s15s44;s16s45;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;8.3564,13.7942,0;6.6244,12.7942,0;-4,3.4641,0;2,-5.1962,0;9.2224,13.2942,0;5.7583,13.2942,0;-2.9019,8.2942,0;-5.5,6.0622,0;4.5,-9.5263,0;13.5526,15.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;7.4904,13.2942,0;-4.5,4.3301,0;2.5,-6.0622,0;10.0885,13.7942,0;4.8923,12.7942,0;-2.0359,8.7942,0;-5,5.1962,0;4,-8.6603,0;12.6865,15.2942,0;3,-6.9282,0;10.9545,14.2942,0;4.0263,12.2942,0;-1.1699,9.2942,0;3.5,-7.7942,0;11.8205,14.7942,0;3.1603,11.7942,0;-.3038,9.7942,0;2.2942,11.2942,0;.5622,10.2942,0;1.4282,10.7942,0;-6.366,7.2942,0;-4.634,8.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-6.5,6.0622,0;-7.232,6.7942,0;-3.768,8.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;8.3564,14.2942,0;6.6244,12.2942,0;-4.25,3.0311,0;2.25,-4.7631,0;9.2224,12.7942,0;5.7583,13.7942,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;13.3026,16.2272,0;13.8026,15.3612,0;13.9856,16.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;7.7404,12.8612,0;7.2404,13.7272,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;9.8385,14.2272,0;10.3385,13.3612,0;4.6423,13.2272,0;5.1423,12.3612,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-5.433,4.9462,0;-4.567,5.4462,0;4.433,-8.4103,0;3.567,-8.9103,0;12.9365,14.8612,0;12.4365,15.7272,0;2.567,-7.1782,0;3.433,-6.6782,0;10.7045,14.7272,0;11.2045,13.8612,0;3.7763,12.7272,0;4.2763,11.8612,0;-.9199,8.8612,0;-1.4199,9.7272,0;3.933,-7.5442,0;3.067,-8.0442,0;12.0705,14.3612,0;11.5705,15.2272,0;2.9103,12.2272,0;3.4103,11.3612,0;-.0538,9.3612,0;-.5538,10.2272,0;2.0442,11.7272,0;2.5442,10.8612,0;.8122,9.8612,0;.3122,10.7272,0;1.1782,11.2272,0;1.6782,10.3612,0;-6.616,7.7272,0;-6.116,6.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-5.75,8.2272,0;-7.6651,7.0442,0;
Duplicates	ChEBI178989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178989.sdf