CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187568_s0 (101982)

Formula C₃₇H₆₉O₁₃P

MW 752.92

InChIKey FGZZWUUJPGPZFC-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 120

Rotat_Bonds 39

Unbranched_Chain 14

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 6.83

logP 5.9399

PSA 219.32

MR 197.759

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -742.80496

PM7_Total_Energy_ev -9496.36972

PM7_Electronic_Energy_ev -124059.95389

PM7_Dipole_Debye 6.52284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 636.1

PM7_COSMO_Volue_cubic_ang 1015.96

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.8008398399215944

OPENEYE_Name [(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (~{Z})-pentadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C37H69O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-17-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h11,13,29,32-37,40-44H,3-10,12,14-28H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C37H69O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-17-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h11,13,29,32-37,40-44H,3-10,12,14-28H2,1-2H3,(H,45,46)/b13-11-/t29-,32-,33-,34+,35+,36-,37-/m1/s1

AuxInfo 1/1/N:11,12,17,18,23,24,19,28,13,31,1,33,2,34,14,20,32,25,30,29,26,27,21,22,15,16,35,36,37,3,4,5,6,7,8,9,10,38,39,41,42,43,44,45,40,46,47,50,48,49,51/E:(33,34)(35,36)(41,42)(43,44)(45,46)/F:11,12,17,18,23,24,19,28,13,31,1,33,2,34,14,20,32,25,30,29,26,27,21,22,15,16,35,36,37,3,4,5,6,7,8,9,10,38,39,41,42,43,44,45,46,40,47,50,48,49,51/E:(33,34)(35,36)(41,42)(43,44)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25s27;s26;s28;s30;s31;s32s33;;;s35s36;d3;d4;;s5;s6;s7;s8;s9;;s3s35;s4s37;s10;s36;d40s46s49s50;s1;s2;s5;s6;s7;s8;s9;s10;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;s35;s36;s36;s37;s41;s42;s43;s44;s45;s46;/rC:7.4487,-2.1749,0;7.7889,-1.2346,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.4429,-5.6374,0;11.5371,15.4774,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;7.2077,-4.9931,0;10.7723,14.8331,0;8.7373,-3.7045,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;7.9725,-4.3488,0;10.0075,14.1888,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;9.2427,13.5445,0;5.2117,1.8245,0;5.4188,10.3231,0;8.478,12.9002,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;6.9565,-2.2627,0;8.2811,-1.1468,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;6.7651,-6.0198,0;6.1208,-5.255,0;6.0605,-5.9595,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;6.8856,-4.6107,0;7.5299,-5.3755,0;10.4501,15.2155,0;11.0944,14.4507,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;7.6503,-3.9664,0;8.2946,-4.7312,0;9.6854,14.5712,0;10.3297,13.8064,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;8.9206,13.9269,0;9.5649,13.1621,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;

Duplicates ChEBI187568_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187568_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187568_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187568_s0.sdf

Formula	C₃₇H₆₉O₁₃P
MW	752.92
InChIKey	FGZZWUUJPGPZFC-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	120
Rotat_Bonds	39
Unbranched_Chain	14
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	6.83
logP	5.9399
PSA	219.32
MR	197.759
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-742.80496
PM7_Total_Energy_ev	-9496.36972
PM7_Electronic_Energy_ev	-124059.95389
PM7_Dipole_Debye	6.52284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	636.1
PM7_COSMO_Volue_cubic_ang	1015.96
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.8008398399215944
OPENEYE_Name	[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (~{Z})-pentadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C37H69O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-17-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h11,13,29,32-37,40-44H,3-10,12,14-28H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C37H69O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-17-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h11,13,29,32-37,40-44H,3-10,12,14-28H2,1-2H3,(H,45,46)/b13-11-/t29-,32-,33-,34+,35+,36-,37-/m1/s1
AuxInfo	1/1/N:11,12,17,18,23,24,19,28,13,31,1,33,2,34,14,20,32,25,30,29,26,27,21,22,15,16,35,36,37,3,4,5,6,7,8,9,10,38,39,41,42,43,44,45,40,46,47,50,48,49,51/E:(33,34)(35,36)(41,42)(43,44)(45,46)/F:11,12,17,18,23,24,19,28,13,31,1,33,2,34,14,20,32,25,30,29,26,27,21,22,15,16,35,36,37,3,4,5,6,7,8,9,10,38,39,41,42,43,44,45,46,40,47,50,48,49,51/E:(33,34)(35,36)(41,42)(43,44)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25s27;s26;s28;s30;s31;s32s33;;;s35s36;d3;d4;;s5;s6;s7;s8;s9;;s3s35;s4s37;s10;s36;d40s46s49s50;s1;s2;s5;s6;s7;s8;s9;s10;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;s35;s36;s36;s37;s41;s42;s43;s44;s45;s46;/rC:7.4487,-2.1749,0;7.7889,-1.2346,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.4429,-5.6374,0;11.5371,15.4774,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;7.2077,-4.9931,0;10.7723,14.8331,0;8.7373,-3.7045,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;7.9725,-4.3488,0;10.0075,14.1888,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;9.2427,13.5445,0;5.2117,1.8245,0;5.4188,10.3231,0;8.478,12.9002,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;6.9565,-2.2627,0;8.2811,-1.1468,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;6.7651,-6.0198,0;6.1208,-5.255,0;6.0605,-5.9595,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;6.8856,-4.6107,0;7.5299,-5.3755,0;10.4501,15.2155,0;11.0944,14.4507,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;7.6503,-3.9664,0;8.2946,-4.7312,0;9.6854,14.5712,0;10.3297,13.8064,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;8.9206,13.9269,0;9.5649,13.1621,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
Duplicates	ChEBI187568_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187568_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187568_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187568_s0.sdf