CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178999 (95056)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey BLHHWMIUSFZRBK-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 -254.33185

PM7_Total_Energy_ev -8002.88904

PM7_Electronic_Energy_ev -101837.01101

PM7_Dipole_Debye 1.84529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev 0.814

PM7_COSMO_Area_square_ang 726.48

PM7_COSMO_Volue_cubic_ang 1064.46

PM7_Electron_Affinity_ev -0.814

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 10.387

PM7_Global_Hardness_ev 5.1935

PM7_Global_Softness_ev 0.1925483777799172

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -1.298375

PM7_Electrophilicity_ev 1.846540892461731

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)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/h5,7,11,13,17-20,22,24,27,29,33,35,43,46H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3

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/h5,7,11,13,17-20,22,24,27,29,33,35,43,46H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1

AuxInfo 1/0/N:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,21,32,6,36,8,40,23,42,10,41,12,37,25,33,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;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;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,15.4641,0;10.866,14.9641,0;7.5,4.3301,0;10.866,4.9641,0;-4.5,-4.3301,0;10,23.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,16.4641,0;10.866,13.9641,0;6.5,4.3301,0;10.866,5.9641,0;10,22.4641,0;10,17.4641,0;10.866,12.9641,0;10.866,6.9641,0;10,21.4641,0;10,18.4641,0;10.866,11.9641,0;10.866,7.9641,0;10,20.4641,0;10,19.4641,0;10.866,10.9641,0;10.866,8.9641,0;10.866,9.9641,0;11,3.4641,0;9,3.4641,0;10,3.4641,0;8,5.1962,0;11.7321,4.4641,0;12,3.4641,0;8,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;9.567,15.2141,0;11.299,15.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.5,23.4641,0;9.5,23.4641,0;10,23.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.5,16.4641,0;9.5,16.4641,0;10.366,13.9641,0;11.366,13.9641,0;6.5,4.8301,0;6.5,3.8301,0;11.366,5.9641,0;10.366,5.9641,0;9.5,22.4641,0;10.5,22.4641,0;10.5,17.4641,0;9.5,17.4641,0;10.366,12.9641,0;11.366,12.9641,0;11.366,6.9641,0;10.366,6.9641,0;9.5,21.4641,0;10.5,21.4641,0;10.5,18.4641,0;9.5,18.4641,0;10.366,11.9641,0;11.366,11.9641,0;11.366,7.9641,0;10.366,7.9641,0;9.5,20.4641,0;10.5,20.4641,0;10.5,19.4641,0;9.5,19.4641,0;10.366,10.9641,0;11.366,10.9641,0;11.366,8.9641,0;10.366,8.9641,0;10.366,9.9641,0;11.366,9.9641,0;11,2.9641,0;11,3.9641,0;9,3.9641,0;9,2.9641,0;10,2.9641,0;12.25,3.0311,0;

Duplicates ChEBI178999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178999.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	BLHHWMIUSFZRBK-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	-254.33185
PM7_Total_Energy_ev	-8002.88904
PM7_Electronic_Energy_ev	-101837.01101
PM7_Dipole_Debye	1.84529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	0.814
PM7_COSMO_Area_square_ang	726.48
PM7_COSMO_Volue_cubic_ang	1064.46
PM7_Electron_Affinity_ev	-0.814
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	10.387
PM7_Global_Hardness_ev	5.1935
PM7_Global_Softness_ev	0.1925483777799172
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-1.298375
PM7_Electrophilicity_ev	1.846540892461731
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)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/h5,7,11,13,17-20,22,24,27,29,33,35,43,46H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3
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/h5,7,11,13,17-20,22,24,27,29,33,35,43,46H,3-4,6,8-10,12,14-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1
AuxInfo	1/0/N:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,21,32,6,36,8,40,23,42,10,41,12,37,25,33,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;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;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,15.4641,0;10.866,14.9641,0;7.5,4.3301,0;10.866,4.9641,0;-4.5,-4.3301,0;10,23.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,16.4641,0;10.866,13.9641,0;6.5,4.3301,0;10.866,5.9641,0;10,22.4641,0;10,17.4641,0;10.866,12.9641,0;10.866,6.9641,0;10,21.4641,0;10,18.4641,0;10.866,11.9641,0;10.866,7.9641,0;10,20.4641,0;10,19.4641,0;10.866,10.9641,0;10.866,8.9641,0;10.866,9.9641,0;11,3.4641,0;9,3.4641,0;10,3.4641,0;8,5.1962,0;11.7321,4.4641,0;12,3.4641,0;8,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;9.567,15.2141,0;11.299,15.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.5,23.4641,0;9.5,23.4641,0;10,23.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.5,16.4641,0;9.5,16.4641,0;10.366,13.9641,0;11.366,13.9641,0;6.5,4.8301,0;6.5,3.8301,0;11.366,5.9641,0;10.366,5.9641,0;9.5,22.4641,0;10.5,22.4641,0;10.5,17.4641,0;9.5,17.4641,0;10.366,12.9641,0;11.366,12.9641,0;11.366,6.9641,0;10.366,6.9641,0;9.5,21.4641,0;10.5,21.4641,0;10.5,18.4641,0;9.5,18.4641,0;10.366,11.9641,0;11.366,11.9641,0;11.366,7.9641,0;10.366,7.9641,0;9.5,20.4641,0;10.5,20.4641,0;10.5,19.4641,0;9.5,19.4641,0;10.366,10.9641,0;11.366,10.9641,0;11.366,8.9641,0;10.366,8.9641,0;10.366,9.9641,0;11.366,9.9641,0;11,2.9641,0;11,3.9641,0;9,3.9641,0;9,2.9641,0;10,2.9641,0;12.25,3.0311,0;
Duplicates	ChEBI178999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178999.sdf