CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187731_s0 (102134)

Formula C₃₉H₇₄O₁₁P₂

MW 780.95

InChIKey SKWFYHADBYFCMH-FJYCHGNLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 43

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 13.31

logP 11.7427

PSA 185.51

MR 214.191

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -725.05137

PM7_Total_Energy_ev -9397.22906

PM7_Electronic_Energy_ev -124515.8626

PM7_Dipole_Debye 4.79782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -1.684

PM7_COSMO_Area_square_ang 667.1

PM7_COSMO_Volue_cubic_ang 1083.45

PM7_Electron_Affinity_ev 1.684

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -5.465

PM7_Electronigativity_ev 5.465

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 3.9495140174556997

OPENEYE_Name [(2~{R})-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OP(=O)(O)O)O

InChI 1/C39H74O11P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)47-35-37(36-48-52(45,46)50-51(42,43)44)49-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H,45,46)(H2,42,43,44)/f/h42-43,45H

InChI_3D 1S/C39H74O11P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)47-35-37(36-48-52(45,46)50-51(42,43)44)49-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H,45,46)(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1

AuxInfo 1/1/N:7,8,15,16,23,24,31,32,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,37,38,39,5,6,40,41,42,44,45,43,46,47,49,48,50,51,52/E:(42,43,44)(45,46)/F:7,8,15,16,23,24,31,32,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,37,38,39,5,6,40,41,44,45,42,46,43,47,49,48,50,51,52/E:(42,43)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;;;s37s38;d5;d6;;;;;;s5s37;s6s39;s38;;d42s44s45s50;d43s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;s44;s45;s46;/rC:;4.1603,13.5263,0;-.5,-.866,0;4.1603,14.5263,0;-4,6.9282,0;-2.7679,9.5263,0;-8.5,-.866,0;8.5263,8.9641,0;-.5,.866,0;3.2942,13.0263,0;-1.5,-.866,0;5.0263,15.0263,0;-3.5,6.0622,0;-1.9019,10.0263,0;-7.5,-.866,0;8.0263,9.8301,0;-1,1.7321,0;2.4282,12.5263,0;-2.5,-.866,0;5.5263,14.1603,0;-3,5.1962,0;-1.0359,10.5263,0;-6.5,-.866,0;7.5263,10.6962,0;-1.5,2.5981,0;1.5622,12.0263,0;-3.5,-.866,0;6.0263,13.2942,0;-2.5,4.3301,0;-.1699,11.0263,0;-5.5,-.866,0;7.0263,11.5622,0;-2,3.4641,0;.6962,11.5263,0;-4.5,-.866,0;6.5263,12.4282,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-5,6.9282,0;-2.7679,8.5263,0;-8.5981,10.6244,0;-5.134,12.6244,0;-7.2321,10.2583,0;-8.2321,11.9904,0;-6.5,12.9904,0;-3.5,7.7942,0;-3.634,10.0263,0;-5.5,11.2583,0;-6.866,11.6244,0;-7.7321,11.1244,0;-6,12.1244,0;.5,0,0;4.5933,13.2763,0;-.25,-1.299,0;3.7272,14.7763,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;8.0933,8.7141,0;8.9593,9.2141,0;8.7763,8.5311,0;-.067,1.116,0;-.933,.616,0;3.0442,13.4593,0;3.5442,12.5933,0;-1.5,-.366,0;-1.5,-1.366,0;5.4593,15.2763,0;4.7763,15.4593,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.6519,9.5933,0;-2.1519,10.4593,0;-7.5,-.366,0;-7.5,-1.366,0;8.4593,10.0801,0;7.5933,9.5801,0;-.567,1.9821,0;-1.433,1.4821,0;2.1782,12.9593,0;2.6782,12.0933,0;-2.5,-1.366,0;-2.5,-.366,0;5.0933,13.9103,0;5.9593,14.4103,0;-3.433,4.9462,0;-2.567,5.4462,0;-.7859,10.0933,0;-1.2859,10.9593,0;-6.5,-.366,0;-6.5,-1.366,0;7.9593,10.9462,0;7.0933,10.4462,0;-1.067,2.8481,0;-1.933,2.3481,0;1.3122,12.4593,0;1.8122,11.5933,0;-3.5,-1.366,0;-3.5,-.366,0;5.5933,13.0442,0;6.4593,13.5442,0;-2.933,4.0801,0;-2.067,4.5801,0;.0801,10.5933,0;-.4199,11.4593,0;-5.5,-.366,0;-5.5,-1.366,0;7.4593,11.8122,0;6.5933,11.3122,0;-1.567,3.7141,0;-2.433,3.2141,0;.4462,11.9593,0;.9462,11.0933,0;-4.5,-1.366,0;-4.5,-.366,0;6.0933,12.1782,0;6.9593,12.6782,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;-7.4821,9.8253,0;-7.9821,12.4234,0;-6.25,13.4234,0;

Duplicates ChEBI187731_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187731_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187731_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187731_s0.sdf

Formula	C₃₉H₇₄O₁₁P₂
MW	780.95
InChIKey	SKWFYHADBYFCMH-FJYCHGNLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	43
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	13.31
logP	11.7427
PSA	185.51
MR	214.191
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-725.05137
PM7_Total_Energy_ev	-9397.22906
PM7_Electronic_Energy_ev	-124515.8626
PM7_Dipole_Debye	4.79782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-1.684
PM7_COSMO_Area_square_ang	667.1
PM7_COSMO_Volue_cubic_ang	1083.45
PM7_Electron_Affinity_ev	1.684
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-5.465
PM7_Electronigativity_ev	5.465
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	3.9495140174556997
OPENEYE_Name	[(2~{R})-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OP(=O)(O)O)O
InChI	1/C39H74O11P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)47-35-37(36-48-52(45,46)50-51(42,43)44)49-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H,45,46)(H2,42,43,44)/f/h42-43,45H
InChI_3D	1S/C39H74O11P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)47-35-37(36-48-52(45,46)50-51(42,43)44)49-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H,45,46)(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1
AuxInfo	1/1/N:7,8,15,16,23,24,31,32,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,37,38,39,5,6,40,41,42,44,45,43,46,47,49,48,50,51,52/E:(42,43,44)(45,46)/F:7,8,15,16,23,24,31,32,35,36,27,28,19,20,11,12,3,4,1,2,9,10,17,18,25,26,33,34,29,30,21,22,13,14,37,38,39,5,6,40,41,44,45,42,46,43,47,49,48,50,51,52/E:(42,43)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;;;s37s38;d5;d6;;;;;;s5s37;s6s39;s38;;d42s44s45s50;d43s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;s44;s45;s46;/rC:;4.1603,13.5263,0;-.5,-.866,0;4.1603,14.5263,0;-4,6.9282,0;-2.7679,9.5263,0;-8.5,-.866,0;8.5263,8.9641,0;-.5,.866,0;3.2942,13.0263,0;-1.5,-.866,0;5.0263,15.0263,0;-3.5,6.0622,0;-1.9019,10.0263,0;-7.5,-.866,0;8.0263,9.8301,0;-1,1.7321,0;2.4282,12.5263,0;-2.5,-.866,0;5.5263,14.1603,0;-3,5.1962,0;-1.0359,10.5263,0;-6.5,-.866,0;7.5263,10.6962,0;-1.5,2.5981,0;1.5622,12.0263,0;-3.5,-.866,0;6.0263,13.2942,0;-2.5,4.3301,0;-.1699,11.0263,0;-5.5,-.866,0;7.0263,11.5622,0;-2,3.4641,0;.6962,11.5263,0;-4.5,-.866,0;6.5263,12.4282,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-5,6.9282,0;-2.7679,8.5263,0;-8.5981,10.6244,0;-5.134,12.6244,0;-7.2321,10.2583,0;-8.2321,11.9904,0;-6.5,12.9904,0;-3.5,7.7942,0;-3.634,10.0263,0;-5.5,11.2583,0;-6.866,11.6244,0;-7.7321,11.1244,0;-6,12.1244,0;.5,0,0;4.5933,13.2763,0;-.25,-1.299,0;3.7272,14.7763,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;8.0933,8.7141,0;8.9593,9.2141,0;8.7763,8.5311,0;-.067,1.116,0;-.933,.616,0;3.0442,13.4593,0;3.5442,12.5933,0;-1.5,-.366,0;-1.5,-1.366,0;5.4593,15.2763,0;4.7763,15.4593,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.6519,9.5933,0;-2.1519,10.4593,0;-7.5,-.366,0;-7.5,-1.366,0;8.4593,10.0801,0;7.5933,9.5801,0;-.567,1.9821,0;-1.433,1.4821,0;2.1782,12.9593,0;2.6782,12.0933,0;-2.5,-1.366,0;-2.5,-.366,0;5.0933,13.9103,0;5.9593,14.4103,0;-3.433,4.9462,0;-2.567,5.4462,0;-.7859,10.0933,0;-1.2859,10.9593,0;-6.5,-.366,0;-6.5,-1.366,0;7.9593,10.9462,0;7.0933,10.4462,0;-1.067,2.8481,0;-1.933,2.3481,0;1.3122,12.4593,0;1.8122,11.5933,0;-3.5,-1.366,0;-3.5,-.366,0;5.5933,13.0442,0;6.4593,13.5442,0;-2.933,4.0801,0;-2.067,4.5801,0;.0801,10.5933,0;-.4199,11.4593,0;-5.5,-.366,0;-5.5,-1.366,0;7.4593,11.8122,0;6.5933,11.3122,0;-1.567,3.7141,0;-2.433,3.2141,0;.4462,11.9593,0;.9462,11.0933,0;-4.5,-1.366,0;-4.5,-.366,0;6.0933,12.1782,0;6.9593,12.6782,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;-7.4821,9.8253,0;-7.9821,12.4234,0;-6.25,13.4234,0;
Duplicates	ChEBI187731_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187731_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187731_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187731_s0.sdf