CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184562_s0 (99263)

Formula C₃₃H₅₉O₁₆P

MW 742.79

InChIKey CTIZRZRKYNSWAF-VAJXJMJUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 109

Rotat_Bonds 38

Unbranched_Chain 15

Chiral_Centers 6

ONatoms 16

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 2.75

logP 2.415

PSA 276.85

MR 181.465

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -843.13921

PM7_Total_Energy_ev -9755.64653

PM7_Electronic_Energy_ev -117159.14674

PM7_Dipole_Debye 4.00747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 634.48

PM7_COSMO_Volue_cubic_ang 923.42

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 9.067

PM7_Global_Hardness_ev 4.5335

PM7_Global_Softness_ev 0.22058012573067168

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.133375

PM7_Electrophilicity_ev 3.09278926326238

OPENEYE_Name (~{E},4~{R})-8-[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethoxy]-4-hydroxy-8-oxo-oct-2-enoic acid

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C(=O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)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/C33H59O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(37)46-21-24(48-27(38)18-15-16-23(34)19-20-25(35)36)22-47-50(44,45)49-33-31(42)29(40)28(39)30(41)32(33)43/h19-20,23-24,28-34,39-43H,2-18,21-22H2,1H3,(H,35,36)(H,44,45)/f/h35,44H

InChI_3D 1S/C33H59O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(37)46-21-24(48-27(38)18-15-16-23(34)19-20-25(35)36)22-47-50(44,45)49-33-31(42)29(40)28(39)30(41)32(33)43/h19-20,23-24,28-34,39-43H,2-18,21-22H2,1H3,(H,35,36)(H,44,45)/b20-19+/t23-,24-,28-,29-,30+,31+,32-,33-/m1/s1

AuxInfo 1/1/N:12,15,18,20,22,24,26,28,27,25,23,21,19,16,17,29,13,14,2,1,30,31,32,33,3,4,5,6,7,8,9,10,11,44,34,38,35,36,39,40,41,42,43,37,45,46,49,47,48,50/E:(29,30)(31,32)(35,36)(40,41)(42,43)(44,45)/F:12,15,18,20,22,24,26,28,27,25,23,21,19,16,17,29,13,14,2,1,30,31,32,33,3,4,5,6,7,8,9,10,11,44,38,34,35,36,39,40,41,42,43,45,37,46,49,47,48,50/E:(29,30)(31,32)(40,41)(42,43)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s6;s6;s7;s8;s9s10;;s4;s5;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;s17;;;s2s29;s30s31;d3;d4;d5;;s3;s6;s7;s8;s9;s10;s32;;s4s30;s5s33;s11;s31;d37s45s48s49;s1;s2;s6;s7;s8;s9;s10;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;s33;s38;s39;s40;s41;s42;s43;s44;s45;/rC:6.3572,1.8089,0;5.3728,1.6333,0;7.0015,1.0441,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.3482,17.9839,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;3.4061,9.6081,0;3.4399,3.9277,0;11.8186,16.6953,0;4.1708,10.2524,0;11.0538,16.051,0;4.9356,10.8966,0;10.2891,15.4067,0;5.7004,11.5409,0;9.5243,14.7624,0;6.4652,12.1852,0;8.7595,14.1181,0;7.23,12.8295,0;7.9947,13.4738,0;4.0842,3.1629,0;1.2873,6.6907,0;-.2422,5.4021,0;4.7285,2.3981,0;.5225,6.0464,0;6.6613,.1038,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;7.986,1.2197,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.9637,1.7538,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;6.5273,2.2791,0;5.2027,1.1632,0;-.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;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.9056,16.9572,0;12.2613,17.722,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;12.1408,16.3129,0;11.4965,17.0777,0;3.8487,10.6347,0;4.493,9.87,0;11.376,15.6686,0;10.7317,16.4334,0;4.6135,11.279,0;5.2578,10.5143,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;9.0817,13.7357,0;8.4374,14.5005,0;6.9078,13.2119,0;7.5521,12.4471,0;8.3169,13.0914,0;7.6726,13.8562,0;4.4666,3.485,0;3.7018,2.8407,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;5.1108,2.7203,0;.2004,6.4288,0;8.3081,.8373,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;4.0515,1.2616,0;-2.9083,4.7905,0;

Duplicates ChEBI184562_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184562_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184562_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184562_s0.sdf

Formula	C₃₃H₅₉O₁₆P
MW	742.79
InChIKey	CTIZRZRKYNSWAF-VAJXJMJUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	109
Rotat_Bonds	38
Unbranched_Chain	15
Chiral_Centers	6
ONatoms	16
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	2.75
logP	2.415
PSA	276.85
MR	181.465
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-843.13921
PM7_Total_Energy_ev	-9755.64653
PM7_Electronic_Energy_ev	-117159.14674
PM7_Dipole_Debye	4.00747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	634.48
PM7_COSMO_Volue_cubic_ang	923.42
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	9.067
PM7_Global_Hardness_ev	4.5335
PM7_Global_Softness_ev	0.22058012573067168
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.133375
PM7_Electrophilicity_ev	3.09278926326238
OPENEYE_Name	(~{E},4~{R})-8-[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethoxy]-4-hydroxy-8-oxo-oct-2-enoic acid
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)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/C33H59O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(37)46-21-24(48-27(38)18-15-16-23(34)19-20-25(35)36)22-47-50(44,45)49-33-31(42)29(40)28(39)30(41)32(33)43/h19-20,23-24,28-34,39-43H,2-18,21-22H2,1H3,(H,35,36)(H,44,45)/f/h35,44H
InChI_3D	1S/C33H59O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(37)46-21-24(48-27(38)18-15-16-23(34)19-20-25(35)36)22-47-50(44,45)49-33-31(42)29(40)28(39)30(41)32(33)43/h19-20,23-24,28-34,39-43H,2-18,21-22H2,1H3,(H,35,36)(H,44,45)/b20-19+/t23-,24-,28-,29-,30+,31+,32-,33-/m1/s1
AuxInfo	1/1/N:12,15,18,20,22,24,26,28,27,25,23,21,19,16,17,29,13,14,2,1,30,31,32,33,3,4,5,6,7,8,9,10,11,44,34,38,35,36,39,40,41,42,43,37,45,46,49,47,48,50/E:(29,30)(31,32)(35,36)(40,41)(42,43)(44,45)/F:12,15,18,20,22,24,26,28,27,25,23,21,19,16,17,29,13,14,2,1,30,31,32,33,3,4,5,6,7,8,9,10,11,44,38,34,35,36,39,40,41,42,43,45,37,46,49,47,48,50/E:(29,30)(31,32)(40,41)(42,43)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s6;s6;s7;s8;s9s10;;s4;s5;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;s17;;;s2s29;s30s31;d3;d4;d5;;s3;s6;s7;s8;s9;s10;s32;;s4s30;s5s33;s11;s31;d37s45s48s49;s1;s2;s6;s7;s8;s9;s10;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;s33;s38;s39;s40;s41;s42;s43;s44;s45;/rC:6.3572,1.8089,0;5.3728,1.6333,0;7.0015,1.0441,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.3482,17.9839,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;3.4061,9.6081,0;3.4399,3.9277,0;11.8186,16.6953,0;4.1708,10.2524,0;11.0538,16.051,0;4.9356,10.8966,0;10.2891,15.4067,0;5.7004,11.5409,0;9.5243,14.7624,0;6.4652,12.1852,0;8.7595,14.1181,0;7.23,12.8295,0;7.9947,13.4738,0;4.0842,3.1629,0;1.2873,6.6907,0;-.2422,5.4021,0;4.7285,2.3981,0;.5225,6.0464,0;6.6613,.1038,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;7.986,1.2197,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.9637,1.7538,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;6.5273,2.2791,0;5.2027,1.1632,0;-.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;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.9056,16.9572,0;12.2613,17.722,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;12.1408,16.3129,0;11.4965,17.0777,0;3.8487,10.6347,0;4.493,9.87,0;11.376,15.6686,0;10.7317,16.4334,0;4.6135,11.279,0;5.2578,10.5143,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;9.0817,13.7357,0;8.4374,14.5005,0;6.9078,13.2119,0;7.5521,12.4471,0;8.3169,13.0914,0;7.6726,13.8562,0;4.4666,3.485,0;3.7018,2.8407,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;5.1108,2.7203,0;.2004,6.4288,0;8.3081,.8373,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;4.0515,1.2616,0;-2.9083,4.7905,0;
Duplicates	ChEBI184562_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184562_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184562_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184562_s0.sdf