CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187251_s0_p7 (101690)

Formula C₃₆H₆₂O₁₀P

MW 685.85

InChIKey WKNBDLLOCPAUPD-DHBXXWFQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 110

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.18

logP 8.2146

PSA 158.63

MR 190.159

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -596.47544

PM7_Total_Energy_ev -8393.20374

PM7_Electronic_Energy_ev -101076.51149

PM7_Dipole_Debye 18.45536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.486

PM7_LUMO_Energy_ev 2.198

PM7_COSMO_Area_square_ang 633.96

PM7_COSMO_Volue_cubic_ang 922.79

PM7_Electron_Affinity_ev -2.198

PM7_Ionization_Energy_ev 5.486

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -1.644

PM7_Electronigativity_ev 1.644

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 0.35173555439875065

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-dodecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/p-1/fC36H62O10P/q-1

InChI_3D 1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,20-18-/t33-,34+/m0/s1

AuxInfo 1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,17,27,21,25,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,39,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28s29;;;;;s31s33;s32s34;d9;d10;;s31;s35;;s9s32;s10s36;s33;s34;d39s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s36;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-15.8923,4.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,4.7583,0;-2,6.9282,0;-2.5,7.7942,0;-8.0981,8.7583,0;-14.1603,5.2583,0;-8.9641,8.2583,0;-13.2942,5.7583,0;-9.8301,7.7583,0;-12.4282,6.2583,0;-10.6962,7.2583,0;-11.5622,6.7583,0;-9,17.3205,0;-5,10.3923,0;-8,15.5885,0;-6,12.1244,0;-8.5,16.4545,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.866,13.3564,0;-9.5,18.1865,0;-7.634,16.9545,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.5,14.7224,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-15.6423,3.8253,0;-16.1423,4.6914,0;-16.3253,4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.2763,5.1913,0;-14.7763,4.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-14.4103,5.6913,0;-13.9103,4.8253,0;-8.7141,7.8253,0;-9.2141,8.6913,0;-13.5442,6.1913,0;-13.0442,5.3253,0;-9.5801,7.3253,0;-10.0801,8.1913,0;-12.6782,6.6913,0;-12.1782,5.8253,0;-10.4462,6.8253,0;-10.9462,7.6913,0;-11.8122,7.1913,0;-11.3122,6.3253,0;-9.433,17.0705,0;-8.567,17.5705,0;-4.567,10.6423,0;-5.433,10.1423,0;-7.567,15.8385,0;-8.433,15.3385,0;-6.433,11.8744,0;-5.567,12.3744,0;-8.933,16.2045,0;-5.067,11.5083,0;-10,18.1865,0;-7.634,17.4545,0;

Duplicates ChEBI187251_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p7.sdf

Formula	C₃₆H₆₂O₁₀P
MW	685.85
InChIKey	WKNBDLLOCPAUPD-DHBXXWFQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	110
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.18
logP	8.2146
PSA	158.63
MR	190.159
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-596.47544
PM7_Total_Energy_ev	-8393.20374
PM7_Electronic_Energy_ev	-101076.51149
PM7_Dipole_Debye	18.45536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.486
PM7_LUMO_Energy_ev	2.198
PM7_COSMO_Area_square_ang	633.96
PM7_COSMO_Volue_cubic_ang	922.79
PM7_Electron_Affinity_ev	-2.198
PM7_Ionization_Energy_ev	5.486
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-1.644
PM7_Electronigativity_ev	1.644
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	0.35173555439875065
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-dodecanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/p-1/fC36H62O10P/q-1
InChI_3D	1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,20-18-/t33-,34+/m0/s1
AuxInfo	1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,17,27,21,25,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,39,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28s29;;;;;s31s33;s32s34;d9;d10;;s31;s35;;s9s32;s10s36;s33;s34;d39s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s36;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-15.8923,4.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,4.7583,0;-2,6.9282,0;-2.5,7.7942,0;-8.0981,8.7583,0;-14.1603,5.2583,0;-8.9641,8.2583,0;-13.2942,5.7583,0;-9.8301,7.7583,0;-12.4282,6.2583,0;-10.6962,7.2583,0;-11.5622,6.7583,0;-9,17.3205,0;-5,10.3923,0;-8,15.5885,0;-6,12.1244,0;-8.5,16.4545,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.866,13.3564,0;-9.5,18.1865,0;-7.634,16.9545,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.5,14.7224,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-15.6423,3.8253,0;-16.1423,4.6914,0;-16.3253,4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.2763,5.1913,0;-14.7763,4.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-14.4103,5.6913,0;-13.9103,4.8253,0;-8.7141,7.8253,0;-9.2141,8.6913,0;-13.5442,6.1913,0;-13.0442,5.3253,0;-9.5801,7.3253,0;-10.0801,8.1913,0;-12.6782,6.6913,0;-12.1782,5.8253,0;-10.4462,6.8253,0;-10.9462,7.6913,0;-11.8122,7.1913,0;-11.3122,6.3253,0;-9.433,17.0705,0;-8.567,17.5705,0;-4.567,10.6423,0;-5.433,10.1423,0;-7.567,15.8385,0;-8.433,15.3385,0;-6.433,11.8744,0;-5.567,12.3744,0;-8.933,16.2045,0;-5.067,11.5083,0;-10,18.1865,0;-7.634,17.4545,0;
Duplicates	ChEBI187251_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p7.sdf