CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187770_s0 (102173)

Formula C₄₀H₇₅O₉P

MW 731

InChIKey IOAOWZOAVAJWNH-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 124

Rotat_Bonds 42

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.05

logP 10.4724

PSA 141.56

MR 209.661

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -541.4949

PM7_Total_Energy_ev -8763.14669

PM7_Electronic_Energy_ev -107363.15457

PM7_Dipole_Debye 4.2104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 736.9

PM7_COSMO_Volue_cubic_ang 1064.9

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 2.709352377093463

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C40H75O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39,41-42H,3-4,6,8-10,12,14-16,18,20-37H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H75O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39,41-42H,3-4,6,8-10,12,14-16,18,20-37H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-/t38-,39+/m0/s1

AuxInfo 1/1/N:8,9,12,15,5,18,3,21,10,23,1,24,2,25,11,26,4,27,6,13,28,16,29,19,30,22,31,20,32,17,33,14,34,35,37,36,38,39,40,7,43,44,41,42,45,47,48,49,46,50/E:(44,45)/F:8,9,12,15,5,18,3,21,10,23,1,24,2,25,11,26,4,27,6,13,28,16,29,19,30,22,31,20,32,17,33,14,34,35,37,36,38,39,40,7,43,44,41,45,42,47,48,49,46,50/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s8;s6;s7;s9;s13;s14;s15;s16;s17;s18;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;;;s35s37;s36s38;d7;;s35;s39;;s7s40;s34s36;s37;s38;d42s45s48s49;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;s40;s43;s44;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-18.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.5,-17.866,0;-5,-1.7321,0;-9,-1.7321,0;-12.5,-16.866,0;-6,-1.7321,0;-8,-1.7321,0;-12.5,-15.866,0;-7,-1.7321,0;-12.5,-14.866,0;-12.5,-13.866,0;-12.5,-12.866,0;-12.5,-11.866,0;-12.5,-10.866,0;-12.5,-9.866,0;-12.5,-8.866,0;-12.5,-7.866,0;-12.5,-6.866,0;-12.5,-5.866,0;-12.5,-4.866,0;-12.5,-3.866,0;-8.5,2.134,0;-12.5,-1.866,0;-10.5,2.134,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-7.5,2.134,0;-9.5,3.134,0;-13.5,2.134,0;-11.5,-.866,0;-12.5,-2.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,-18.866,0;-12,-18.866,0;-12.5,-19.366,0;-.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;-10,-2.2321,0;-10,-1.2321,0;-12,-17.866,0;-13,-17.866,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12,-16.866,0;-13,-16.866,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12,-15.866,0;-13,-15.866,0;-7,-1.2321,0;-7,-2.2321,0;-12,-14.866,0;-13,-14.866,0;-12,-13.866,0;-13,-13.866,0;-12,-12.866,0;-13,-12.866,0;-12,-11.866,0;-13,-11.866,0;-12,-10.866,0;-13,-10.866,0;-12,-9.866,0;-13,-9.866,0;-12,-8.866,0;-13,-8.866,0;-12,-7.866,0;-13,-7.866,0;-12,-6.866,0;-13,-6.866,0;-12,-5.866,0;-13,-5.866,0;-12,-4.866,0;-13,-4.866,0;-12,-3.866,0;-13,-3.866,0;-8.5,1.634,0;-8.5,2.634,0;-13,-1.866,0;-12,-1.866,0;-10.5,2.634,0;-10.5,1.634,0;-12,.134,0;-13,.134,0;-9.5,1.634,0;-13,-.866,0;-7.25,1.701,0;-9.067,3.384,0;-13.75,2.567,0;

Duplicates ChEBI187770_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187770_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187770_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187770_s0.sdf

Formula	C₄₀H₇₅O₉P
MW	731
InChIKey	IOAOWZOAVAJWNH-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	124
Rotat_Bonds	42
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.05
logP	10.4724
PSA	141.56
MR	209.661
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-541.4949
PM7_Total_Energy_ev	-8763.14669
PM7_Electronic_Energy_ev	-107363.15457
PM7_Dipole_Debye	4.2104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	736.9
PM7_COSMO_Volue_cubic_ang	1064.9
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	2.709352377093463
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C40H75O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39,41-42H,3-4,6,8-10,12,14-16,18,20-37H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H75O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39,41-42H,3-4,6,8-10,12,14-16,18,20-37H2,1-2H3,(H,44,45)/b7-5-,13-11-,19-17-/t38-,39+/m0/s1
AuxInfo	1/1/N:8,9,12,15,5,18,3,21,10,23,1,24,2,25,11,26,4,27,6,13,28,16,29,19,30,22,31,20,32,17,33,14,34,35,37,36,38,39,40,7,43,44,41,42,45,47,48,49,46,50/E:(44,45)/F:8,9,12,15,5,18,3,21,10,23,1,24,2,25,11,26,4,27,6,13,28,16,29,19,30,22,31,20,32,17,33,14,34,35,37,36,38,39,40,7,43,44,41,45,42,47,48,49,46,50/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5s8;s6;s7;s9;s13;s14;s15;s16;s17;s18;s19s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;;;;s35s37;s36s38;d7;;s35;s39;;s7s40;s34s36;s37;s38;d42s45s48s49;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;s40;s43;s44;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11,-1.7321,0;-1.5,4.3301,0;-12.5,-18.866,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-10,-1.7321,0;-12.5,-17.866,0;-5,-1.7321,0;-9,-1.7321,0;-12.5,-16.866,0;-6,-1.7321,0;-8,-1.7321,0;-12.5,-15.866,0;-7,-1.7321,0;-12.5,-14.866,0;-12.5,-13.866,0;-12.5,-12.866,0;-12.5,-11.866,0;-12.5,-10.866,0;-12.5,-9.866,0;-12.5,-8.866,0;-12.5,-7.866,0;-12.5,-6.866,0;-12.5,-5.866,0;-12.5,-4.866,0;-12.5,-3.866,0;-8.5,2.134,0;-12.5,-1.866,0;-10.5,2.134,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-11.5,-2.5981,0;-12.5,3.134,0;-7.5,2.134,0;-9.5,3.134,0;-13.5,2.134,0;-11.5,-.866,0;-12.5,-2.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.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;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,-18.866,0;-12,-18.866,0;-12.5,-19.366,0;-.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;-10,-2.2321,0;-10,-1.2321,0;-12,-17.866,0;-13,-17.866,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-12,-16.866,0;-13,-16.866,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-12,-15.866,0;-13,-15.866,0;-7,-1.2321,0;-7,-2.2321,0;-12,-14.866,0;-13,-14.866,0;-12,-13.866,0;-13,-13.866,0;-12,-12.866,0;-13,-12.866,0;-12,-11.866,0;-13,-11.866,0;-12,-10.866,0;-13,-10.866,0;-12,-9.866,0;-13,-9.866,0;-12,-8.866,0;-13,-8.866,0;-12,-7.866,0;-13,-7.866,0;-12,-6.866,0;-13,-6.866,0;-12,-5.866,0;-13,-5.866,0;-12,-4.866,0;-13,-4.866,0;-12,-3.866,0;-13,-3.866,0;-8.5,1.634,0;-8.5,2.634,0;-13,-1.866,0;-12,-1.866,0;-10.5,2.634,0;-10.5,1.634,0;-12,.134,0;-13,.134,0;-9.5,1.634,0;-13,-.866,0;-7.25,1.701,0;-9.067,3.384,0;-13.75,2.567,0;
Duplicates	ChEBI187770_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187770_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187770_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187770_s0.sdf