CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178997 (95054)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey GMNGPJPLRQWREJ-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 -257.85884

PM7_Total_Energy_ev -8002.96005

PM7_Electronic_Energy_ev -102883.99041

PM7_Dipole_Debye 1.76729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev 0.877

PM7_COSMO_Area_square_ang 701.1

PM7_COSMO_Volue_cubic_ang 1035.43

PM7_Electron_Affinity_ev -0.877

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 10.473

PM7_Global_Hardness_ev 5.2365

PM7_Global_Softness_ev 0.19096724911677648

PM7_Chemical_Potential_ev -4.3595

PM7_Electronigativity_ev 4.3595

PM7_Back_Donation_Energy_ev -1.309125

PM7_Electrophilicity_ev 1.8146892246729687

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (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)OCC(CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC

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

InChI 1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(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/h11-14,17-20,22,24,27,29,33,35,43,46H,3-10,15-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3

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/h11-14,17-20,22,24,27,29,33,35,43,46H,3-10,15-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1

AuxInfo 1/0/N:17,18,30,31,36,37,32,33,25,26,12,13,8,9,22,23,6,10,4,14,20,2,27,1,19,34,3,38,5,40,21,42,7,41,11,39,24,35,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15s24;s16;s17;s18;s25;s26;s27;s29;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;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;7.5,16.5981,0;7.5,14.5981,0;2,3.4641,0;2,-5.1962,0;6.634,17.0981,0;8.366,14.0981,0;5,3.4641,0;8.366,4.0981,0;4.5,-9.5263,0;6.634,22.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;7.5,15.5981,0;3,3.4641,0;2.5,-6.0622,0;6.634,18.0981,0;8.366,13.0981,0;4,3.4641,0;8.366,5.0981,0;4,-8.6603,0;6.634,21.0981,0;3,-6.9282,0;6.634,19.0981,0;8.366,12.0981,0;8.366,6.0981,0;3.5,-7.7942,0;6.634,20.0981,0;8.366,11.0981,0;8.366,7.0981,0;8.366,10.0981,0;8.366,8.0981,0;8.366,9.0981,0;8.5,2.5981,0;6.5,2.5981,0;7.5,2.5981,0;5.5,4.3301,0;9.2321,3.5981,0;9.5,2.5981,0;5.5,2.5981,0;7.5,3.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;7.933,16.8481,0;7.067,14.3481,0;1.75,3.8971,0;2.25,-4.7631,0;6.201,16.8481,0;8.799,14.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7.134,22.0981,0;6.134,22.0981,0;6.634,22.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;7,15.5981,0;8,15.5981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7.134,18.0981,0;6.134,18.0981,0;7.866,13.0981,0;8.866,13.0981,0;4,3.9641,0;4,2.9641,0;8.866,5.0981,0;7.866,5.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;6.134,21.0981,0;7.134,21.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;7.134,19.0981,0;6.134,19.0981,0;7.866,12.0981,0;8.866,12.0981,0;8.866,6.0981,0;7.866,6.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;6.134,20.0981,0;7.134,20.0981,0;7.866,11.0981,0;8.866,11.0981,0;8.866,7.0981,0;7.866,7.0981,0;7.866,10.0981,0;8.866,10.0981,0;8.866,8.0981,0;7.866,8.0981,0;7.866,9.0981,0;8.866,9.0981,0;8.5,2.0981,0;8.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;7.5,2.0981,0;9.75,2.1651,0;

Duplicates ChEBI178997

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178997.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	GMNGPJPLRQWREJ-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	-257.85884
PM7_Total_Energy_ev	-8002.96005
PM7_Electronic_Energy_ev	-102883.99041
PM7_Dipole_Debye	1.76729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	0.877
PM7_COSMO_Area_square_ang	701.1
PM7_COSMO_Volue_cubic_ang	1035.43
PM7_Electron_Affinity_ev	-0.877
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	10.473
PM7_Global_Hardness_ev	5.2365
PM7_Global_Softness_ev	0.19096724911677648
PM7_Chemical_Potential_ev	-4.3595
PM7_Electronigativity_ev	4.3595
PM7_Back_Donation_Energy_ev	-1.309125
PM7_Electrophilicity_ev	1.8146892246729687
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (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)OCC(CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(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/h11-14,17-20,22,24,27,29,33,35,43,46H,3-10,15-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3
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/h11-14,17-20,22,24,27,29,33,35,43,46H,3-10,15-16,21,23,25-26,28,30-32,34,36-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t43-/m0/s1
AuxInfo	1/0/N:17,18,30,31,36,37,32,33,25,26,12,13,8,9,22,23,6,10,4,14,20,2,27,1,19,34,3,38,5,40,21,42,7,41,11,39,24,35,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15s24;s16;s17;s18;s25;s26;s27;s29;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;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;7.5,16.5981,0;7.5,14.5981,0;2,3.4641,0;2,-5.1962,0;6.634,17.0981,0;8.366,14.0981,0;5,3.4641,0;8.366,4.0981,0;4.5,-9.5263,0;6.634,22.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;7.5,15.5981,0;3,3.4641,0;2.5,-6.0622,0;6.634,18.0981,0;8.366,13.0981,0;4,3.4641,0;8.366,5.0981,0;4,-8.6603,0;6.634,21.0981,0;3,-6.9282,0;6.634,19.0981,0;8.366,12.0981,0;8.366,6.0981,0;3.5,-7.7942,0;6.634,20.0981,0;8.366,11.0981,0;8.366,7.0981,0;8.366,10.0981,0;8.366,8.0981,0;8.366,9.0981,0;8.5,2.5981,0;6.5,2.5981,0;7.5,2.5981,0;5.5,4.3301,0;9.2321,3.5981,0;9.5,2.5981,0;5.5,2.5981,0;7.5,3.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;7.933,16.8481,0;7.067,14.3481,0;1.75,3.8971,0;2.25,-4.7631,0;6.201,16.8481,0;8.799,14.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7.134,22.0981,0;6.134,22.0981,0;6.634,22.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;7,15.5981,0;8,15.5981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7.134,18.0981,0;6.134,18.0981,0;7.866,13.0981,0;8.866,13.0981,0;4,3.9641,0;4,2.9641,0;8.866,5.0981,0;7.866,5.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;6.134,21.0981,0;7.134,21.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;7.134,19.0981,0;6.134,19.0981,0;7.866,12.0981,0;8.866,12.0981,0;8.866,6.0981,0;7.866,6.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;6.134,20.0981,0;7.134,20.0981,0;7.866,11.0981,0;8.866,11.0981,0;8.866,7.0981,0;7.866,7.0981,0;7.866,10.0981,0;8.866,10.0981,0;8.866,8.0981,0;7.866,8.0981,0;7.866,9.0981,0;8.866,9.0981,0;8.5,2.0981,0;8.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;7.5,2.0981,0;9.75,2.1651,0;
Duplicates	ChEBI178997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178997.sdf