CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179001 (95058)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey RLYQGRIPFCVXAU-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 -260.48452

PM7_Total_Energy_ev -8002.85989

PM7_Electronic_Energy_ev -111157.75578

PM7_Dipole_Debye 3.33704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev 0.743

PM7_COSMO_Area_square_ang 635.51

PM7_COSMO_Volue_cubic_ang 1067.38

PM7_Electron_Affinity_ev -0.743

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 10.073

PM7_Global_Hardness_ev 5.0365

PM7_Global_Softness_ev 0.19855058076044874

PM7_Chemical_Potential_ev -4.2935

PM7_Electronigativity_ev 4.2935

PM7_Back_Donation_Energy_ev -1.259125

PM7_Electrophilicity_ev 1.8300548247791124

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(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(CO)OC(=O)CCCC=CCC=CCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,26-29,32,34,43,46H,3-10,12,14-16,21,23,25,30-31,33,35-42H2,1-2H3

InChI_3D 1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,26-29,32,34,43,46H,3-10,12,14-16,21,23,25,30-31,33,35-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t43-/m0/s1

AuxInfo 1/0/N:17,18,30,31,37,38,33,41,25,42,12,40,8,35,20,27,3,14,1,10,19,2,23,4,21,6,9,5,13,22,26,7,34,11,39,24,36,32,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s8;s4s9;s5s7;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s29;s25;s26;s27;s28;s30s33;s31;s34s36;s35;s38;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10.5,10.5981,0;9.634,11.0981,0;10.5,8.5981,0;-2.5,-.866,0;1.5,2.5981,0;9.634,13.0981,0;11.366,8.0981,0;-3,-1.7321,0;2,3.4641,0;8.768,13.5981,0;8,3.4641,0;11.366,4.0981,0;-.5,-6.0622,0;8.768,21.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.5,9.5981,0;9.634,12.0981,0;11.366,7.0981,0;-2.5,-2.5981,0;3,3.4641,0;8.768,14.5981,0;7,3.4641,0;11.366,5.0981,0;-1,-5.1962,0;8.768,20.5981,0;11.366,6.0981,0;-2,-3.4641,0;4,3.4641,0;8.768,15.5981,0;6,3.4641,0;-1.5,-4.3301,0;8.768,19.5981,0;5,3.4641,0;8.768,16.5981,0;8.768,18.5981,0;8.768,17.5981,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;8.5,4.3301,0;12.232,3.5981,0;12.5,2.5981,0;8.5,2.5981,0;10.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;10.933,10.8481,0;9.201,10.8481,0;10.067,8.3481,0;-2.75,-.433,0;1.75,2.1651,0;10.067,13.3481,0;11.799,8.3481,0;-3.5,-1.7321,0;1.75,3.8971,0;8.3349,13.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.268,21.5981,0;8.268,21.5981,0;8.768,22.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;10,9.5981,0;11,9.5981,0;10.134,12.0981,0;9.134,12.0981,0;10.866,7.0981,0;11.866,7.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;9.268,14.5981,0;8.268,14.5981,0;7,3.9641,0;7,2.9641,0;11.866,5.0981,0;10.866,5.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;8.268,20.5981,0;9.268,20.5981,0;10.866,6.0981,0;11.866,6.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;9.268,15.5981,0;8.268,15.5981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;8.268,19.5981,0;9.268,19.5981,0;5,2.9641,0;5,3.9641,0;9.268,16.5981,0;8.268,16.5981,0;8.268,18.5981,0;9.268,18.5981,0;9.268,17.5981,0;8.268,17.5981,0;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;12.75,2.1651,0;

Duplicates ChEBI179001

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179001.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	RLYQGRIPFCVXAU-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	-260.48452
PM7_Total_Energy_ev	-8002.85989
PM7_Electronic_Energy_ev	-111157.75578
PM7_Dipole_Debye	3.33704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	0.743
PM7_COSMO_Area_square_ang	635.51
PM7_COSMO_Volue_cubic_ang	1067.38
PM7_Electron_Affinity_ev	-0.743
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	10.073
PM7_Global_Hardness_ev	5.0365
PM7_Global_Softness_ev	0.19855058076044874
PM7_Chemical_Potential_ev	-4.2935
PM7_Electronigativity_ev	4.2935
PM7_Back_Donation_Energy_ev	-1.259125
PM7_Electrophilicity_ev	1.8300548247791124
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(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(CO)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,26-29,32,34,43,46H,3-10,12,14-16,21,23,25,30-31,33,35-42H2,1-2H3
InChI_3D	1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,26-29,32,34,43,46H,3-10,12,14-16,21,23,25,30-31,33,35-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t43-/m0/s1
AuxInfo	1/0/N:17,18,30,31,37,38,33,41,25,42,12,40,8,35,20,27,3,14,1,10,19,2,23,4,21,6,9,5,13,22,26,7,34,11,39,24,36,32,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s8;s4s9;s5s7;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s29;s25;s26;s27;s28;s30s33;s31;s34s36;s35;s38;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10.5,10.5981,0;9.634,11.0981,0;10.5,8.5981,0;-2.5,-.866,0;1.5,2.5981,0;9.634,13.0981,0;11.366,8.0981,0;-3,-1.7321,0;2,3.4641,0;8.768,13.5981,0;8,3.4641,0;11.366,4.0981,0;-.5,-6.0622,0;8.768,21.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.5,9.5981,0;9.634,12.0981,0;11.366,7.0981,0;-2.5,-2.5981,0;3,3.4641,0;8.768,14.5981,0;7,3.4641,0;11.366,5.0981,0;-1,-5.1962,0;8.768,20.5981,0;11.366,6.0981,0;-2,-3.4641,0;4,3.4641,0;8.768,15.5981,0;6,3.4641,0;-1.5,-4.3301,0;8.768,19.5981,0;5,3.4641,0;8.768,16.5981,0;8.768,18.5981,0;8.768,17.5981,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;8.5,4.3301,0;12.232,3.5981,0;12.5,2.5981,0;8.5,2.5981,0;10.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;10.933,10.8481,0;9.201,10.8481,0;10.067,8.3481,0;-2.75,-.433,0;1.75,2.1651,0;10.067,13.3481,0;11.799,8.3481,0;-3.5,-1.7321,0;1.75,3.8971,0;8.3349,13.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.268,21.5981,0;8.268,21.5981,0;8.768,22.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;10,9.5981,0;11,9.5981,0;10.134,12.0981,0;9.134,12.0981,0;10.866,7.0981,0;11.866,7.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;9.268,14.5981,0;8.268,14.5981,0;7,3.9641,0;7,2.9641,0;11.866,5.0981,0;10.866,5.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;8.268,20.5981,0;9.268,20.5981,0;10.866,6.0981,0;11.866,6.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;9.268,15.5981,0;8.268,15.5981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;8.268,19.5981,0;9.268,19.5981,0;5,2.9641,0;5,3.9641,0;9.268,16.5981,0;8.268,16.5981,0;8.268,18.5981,0;9.268,18.5981,0;9.268,17.5981,0;8.268,17.5981,0;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;12.75,2.1651,0;
Duplicates	ChEBI179001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179001.sdf