CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178995 (95052)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey WBIRVCRBSRMBFT-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 -264.55674

PM7_Total_Energy_ev -8002.99168

PM7_Electronic_Energy_ev -109907.28973

PM7_Dipole_Debye 4.23377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.874

PM7_COSMO_Area_square_ang 635.37

PM7_COSMO_Volue_cubic_ang 1062.51

PM7_Electron_Affinity_ev -0.874

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 10.403

PM7_Global_Hardness_ev 5.2015

PM7_Global_Softness_ev 0.1922522349322311

PM7_Chemical_Potential_ev -4.3275

PM7_Electronigativity_ev 4.3275

PM7_Back_Donation_Energy_ev -1.300375

PM7_Electrophilicity_ev 1.8001784341055465

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/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/h6,8,11-14,17-20,26,28,32,34,43,46H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3

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/h6,8,11-14,17-20,26,28,32,34,43,46H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m0/s1

AuxInfo 1/0/N:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,38,4,40,6,42,22,41,8,39,12,37,25,34,31,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28;s30s32;s33;s34;s36;s37;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;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-11,15.2679,0;-11,13.2679,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,15.7679,0;-10.134,12.7679,0;-10.134,.7679,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,20.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,14.2679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,16.7679,0;-10.134,11.7679,0;-10.134,1.7679,0;-8.5,-2.5981,0;-11.866,19.7679,0;-7.5,-2.5981,0;-11.866,17.7679,0;-10.134,10.7679,0;-10.134,2.7679,0;-11.866,18.7679,0;-10.134,9.7679,0;-10.134,3.7679,0;-10.134,8.7679,0;-10.134,4.7679,0;-10.134,7.7679,0;-10.134,5.7679,0;-10.134,6.7679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-9.268,.2679,0;-10,-3.4641,0;-11,-3.7321,0;-11,.2679,0;-10,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-10.567,15.5179,0;-11.433,13.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-12.299,15.5179,0;-9.701,13.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.366,20.7679,0;-12.366,20.7679,0;-11.866,21.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-11.5,14.2679,0;-10.5,14.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.366,16.7679,0;-12.366,16.7679,0;-10.634,11.7679,0;-9.634,11.7679,0;-9.634,1.7679,0;-10.634,1.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-12.366,19.7679,0;-11.366,19.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,17.7679,0;-12.366,17.7679,0;-10.634,10.7679,0;-9.634,10.7679,0;-9.634,2.7679,0;-10.634,2.7679,0;-12.366,18.7679,0;-11.366,18.7679,0;-10.634,9.7679,0;-9.634,9.7679,0;-9.634,3.7679,0;-10.634,3.7679,0;-10.634,8.7679,0;-9.634,8.7679,0;-9.634,4.7679,0;-10.634,4.7679,0;-10.634,7.7679,0;-9.634,7.7679,0;-9.634,5.7679,0;-10.634,5.7679,0;-10.634,6.7679,0;-9.634,6.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-11.433,-3.9821,0;

Duplicates ChEBI178995

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178995.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	WBIRVCRBSRMBFT-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	-264.55674
PM7_Total_Energy_ev	-8002.99168
PM7_Electronic_Energy_ev	-109907.28973
PM7_Dipole_Debye	4.23377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.874
PM7_COSMO_Area_square_ang	635.37
PM7_COSMO_Volue_cubic_ang	1062.51
PM7_Electron_Affinity_ev	-0.874
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	10.403
PM7_Global_Hardness_ev	5.2015
PM7_Global_Softness_ev	0.1922522349322311
PM7_Chemical_Potential_ev	-4.3275
PM7_Electronigativity_ev	4.3275
PM7_Back_Donation_Energy_ev	-1.300375
PM7_Electrophilicity_ev	1.8001784341055465
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/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/h6,8,11-14,17-20,26,28,32,34,43,46H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3
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/h6,8,11-14,17-20,26,28,32,34,43,46H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m0/s1
AuxInfo	1/0/N:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,38,4,40,6,42,22,41,8,39,12,37,25,34,31,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28;s30s32;s33;s34;s36;s37;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;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-11,15.2679,0;-11,13.2679,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,15.7679,0;-10.134,12.7679,0;-10.134,.7679,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,20.7679,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,14.2679,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,16.7679,0;-10.134,11.7679,0;-10.134,1.7679,0;-8.5,-2.5981,0;-11.866,19.7679,0;-7.5,-2.5981,0;-11.866,17.7679,0;-10.134,10.7679,0;-10.134,2.7679,0;-11.866,18.7679,0;-10.134,9.7679,0;-10.134,3.7679,0;-10.134,8.7679,0;-10.134,4.7679,0;-10.134,7.7679,0;-10.134,5.7679,0;-10.134,6.7679,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-9.268,.2679,0;-10,-3.4641,0;-11,-3.7321,0;-11,.2679,0;-10,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-10.567,15.5179,0;-11.433,13.0179,0;-.5,5.1962,0;-5.25,-3.0311,0;-12.299,15.5179,0;-9.701,13.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.366,20.7679,0;-12.366,20.7679,0;-11.866,21.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-11.5,14.2679,0;-10.5,14.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.366,16.7679,0;-12.366,16.7679,0;-10.634,11.7679,0;-9.634,11.7679,0;-9.634,1.7679,0;-10.634,1.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-12.366,19.7679,0;-11.366,19.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,17.7679,0;-12.366,17.7679,0;-10.634,10.7679,0;-9.634,10.7679,0;-9.634,2.7679,0;-10.634,2.7679,0;-12.366,18.7679,0;-11.366,18.7679,0;-10.634,9.7679,0;-9.634,9.7679,0;-9.634,3.7679,0;-10.634,3.7679,0;-10.634,8.7679,0;-9.634,8.7679,0;-9.634,4.7679,0;-10.634,4.7679,0;-10.634,7.7679,0;-9.634,7.7679,0;-9.634,5.7679,0;-10.634,5.7679,0;-10.634,6.7679,0;-9.634,6.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-11.433,-3.9821,0;
Duplicates	ChEBI178995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178995.sdf