CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185928_s0 (100509)

Formula C₄₁H₆₉O₁₃P

MW 800.96

InChIKey UVUQTECEUFIEKZ-SVWNECTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 55

Number_Rings 1

Number_Bonds 124

Rotat_Bonds 39

Unbranched_Chain 19

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 6.19

logP 6.6043

PSA 219.32

MR 215.091

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -670.60649

PM7_Total_Energy_ev -9985.28758

PM7_Electronic_Energy_ev -135433.73752

PM7_Dipole_Debye 6.22206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 658.45

PM7_COSMO_Volue_cubic_ang 1071.37

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 2.693574607033812

OPENEYE_Name [(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)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/C41H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h5,7,11,13,15-16,18-19,22,24,33,36-41,44-48H,3-4,6,8-10,12,14,17,20-21,23,25-32H2,1-2H3,(H,49,50)/f/h49H

InChI_3D 1S/C41H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h5,7,11,13,15-16,18-19,22,24,33,36-41,44-48H,3-4,6,8-10,12,14,17,20-21,23,25-32H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-15-,19-18-,24-22-/t33-,36-,37-,38+,39+,40-,41-/m1/s1

AuxInfo 1/1/N:19,20,25,29,9,32,7,34,23,36,5,38,3,21,1,2,22,4,6,24,37,8,35,10,33,26,31,30,27,28,39,40,41,11,12,13,14,15,16,17,18,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)(49,50)/F:19,20,25,29,9,32,7,34,23,36,5,38,3,21,1,2,22,4,6,24,37,8,35,10,33,26,31,30,27,28,39,40,41,11,12,13,14,15,16,17,18,42,43,45,46,47,48,49,50,44,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;s13;s14;s15;s16s17;;;s1s3;s2s4;s5s7;s6s8;s9s19;s10;s11;s12;s20;s26s28;s27;s29;s31;s32;s33;s34;s35;s36s37;;;s39s40;d11;d12;;s13;s14;s15;s16;s17;;s11s39;s12s41;s18;s40;d44s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s39;s40;s40;s41;s45;s46;s47;s48;s49;s50;/rC:6.2851,-3.4821,0;6.6253,-2.5417,0;7.5737,-5.0116,0;5.3367,-1.0122,0;8.5582,-4.8361,0;5.6769,-.0718,0;9.8468,-6.3656,0;4.3883,1.4578,0;10.8312,-6.19,0;4.7285,2.3981,0;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;12.1198,-7.7196,0;9.0842,1.316,0;6.9294,-4.2469,0;5.981,-1.7769,0;9.2025,-5.6008,0;5.0326,.693,0;11.4755,-6.9548,0;4.0842,3.1629,0;2.6413,8.9638,0;2.7956,4.6924,0;8.4399,2.0808,0;3.4399,3.9277,0;3.2856,8.199,0;7.7956,2.8455,0;3.9299,7.4342,0;7.1513,3.6103,0;4.5742,6.6694,0;6.507,4.3751,0;5.2185,5.9047,0;5.8627,5.1399,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-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;5.7929,-3.5699,0;7.1175,-2.4539,0;7.4036,-5.4818,0;4.8445,-1.1,0;8.7283,-4.3659,0;6.1691,.016,0;9.6767,-6.8358,0;3.8961,1.37,0;11.0013,-5.7198,0;5.2207,2.4859,0;-.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;11.7374,-8.0417,0;12.5022,-7.3974,0;12.442,-8.102,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;6.547,-4.569,0;7.3118,-3.9247,0;5.5986,-2.0991,0;6.3634,-1.4548,0;8.8201,-5.923,0;9.5849,-5.2787,0;4.6502,.3708,0;5.415,1.0151,0;11.0931,-7.277,0;11.8579,-6.6327,0;3.7018,2.8407,0;4.4666,3.485,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;8.0575,1.7586,0;8.8223,2.4029,0;3.0575,3.6055,0;3.8223,4.2498,0;3.668,8.5211,0;2.9032,7.8768,0;7.4132,2.5234,0;8.178,3.1677,0;4.3123,7.7564,0;3.5475,7.1121,0;6.7689,3.2882,0;7.5337,3.9325,0;4.9565,6.9916,0;4.1918,6.3473,0;6.1247,4.0529,0;6.8894,4.6972,0;5.6008,6.2268,0;4.8361,5.5825,0;5.4804,4.8177,0;6.2451,5.462,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;

Duplicates ChEBI185928_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185928_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185928_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185928_s0.sdf

Formula	C₄₁H₆₉O₁₃P
MW	800.96
InChIKey	UVUQTECEUFIEKZ-SVWNECTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	55
Number_Rings	1
Number_Bonds	124
Rotat_Bonds	39
Unbranched_Chain	19
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	6.19
logP	6.6043
PSA	219.32
MR	215.091
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-670.60649
PM7_Total_Energy_ev	-9985.28758
PM7_Electronic_Energy_ev	-135433.73752
PM7_Dipole_Debye	6.22206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	658.45
PM7_COSMO_Volue_cubic_ang	1071.37
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	2.693574607033812
OPENEYE_Name	[(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)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/C41H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h5,7,11,13,15-16,18-19,22,24,33,36-41,44-48H,3-4,6,8-10,12,14,17,20-21,23,25-32H2,1-2H3,(H,49,50)/f/h49H
InChI_3D	1S/C41H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h5,7,11,13,15-16,18-19,22,24,33,36-41,44-48H,3-4,6,8-10,12,14,17,20-21,23,25-32H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-15-,19-18-,24-22-/t33-,36-,37-,38+,39+,40-,41-/m1/s1
AuxInfo	1/1/N:19,20,25,29,9,32,7,34,23,36,5,38,3,21,1,2,22,4,6,24,37,8,35,10,33,26,31,30,27,28,39,40,41,11,12,13,14,15,16,17,18,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)(49,50)/F:19,20,25,29,9,32,7,34,23,36,5,38,3,21,1,2,22,4,6,24,37,8,35,10,33,26,31,30,27,28,39,40,41,11,12,13,14,15,16,17,18,42,43,45,46,47,48,49,50,44,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;s13;s14;s15;s16s17;;;s1s3;s2s4;s5s7;s6s8;s9s19;s10;s11;s12;s20;s26s28;s27;s29;s31;s32;s33;s34;s35;s36s37;;;s39s40;d11;d12;;s13;s14;s15;s16;s17;;s11s39;s12s41;s18;s40;d44s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s39;s40;s40;s41;s45;s46;s47;s48;s49;s50;/rC:6.2851,-3.4821,0;6.6253,-2.5417,0;7.5737,-5.0116,0;5.3367,-1.0122,0;8.5582,-4.8361,0;5.6769,-.0718,0;9.8468,-6.3656,0;4.3883,1.4578,0;10.8312,-6.19,0;4.7285,2.3981,0;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;12.1198,-7.7196,0;9.0842,1.316,0;6.9294,-4.2469,0;5.981,-1.7769,0;9.2025,-5.6008,0;5.0326,.693,0;11.4755,-6.9548,0;4.0842,3.1629,0;2.6413,8.9638,0;2.7956,4.6924,0;8.4399,2.0808,0;3.4399,3.9277,0;3.2856,8.199,0;7.7956,2.8455,0;3.9299,7.4342,0;7.1513,3.6103,0;4.5742,6.6694,0;6.507,4.3751,0;5.2185,5.9047,0;5.8627,5.1399,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-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;5.7929,-3.5699,0;7.1175,-2.4539,0;7.4036,-5.4818,0;4.8445,-1.1,0;8.7283,-4.3659,0;6.1691,.016,0;9.6767,-6.8358,0;3.8961,1.37,0;11.0013,-5.7198,0;5.2207,2.4859,0;-.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;11.7374,-8.0417,0;12.5022,-7.3974,0;12.442,-8.102,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;6.547,-4.569,0;7.3118,-3.9247,0;5.5986,-2.0991,0;6.3634,-1.4548,0;8.8201,-5.923,0;9.5849,-5.2787,0;4.6502,.3708,0;5.415,1.0151,0;11.0931,-7.277,0;11.8579,-6.6327,0;3.7018,2.8407,0;4.4666,3.485,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;8.0575,1.7586,0;8.8223,2.4029,0;3.0575,3.6055,0;3.8223,4.2498,0;3.668,8.5211,0;2.9032,7.8768,0;7.4132,2.5234,0;8.178,3.1677,0;4.3123,7.7564,0;3.5475,7.1121,0;6.7689,3.2882,0;7.5337,3.9325,0;4.9565,6.9916,0;4.1918,6.3473,0;6.1247,4.0529,0;6.8894,4.6972,0;5.6008,6.2268,0;4.8361,5.5825,0;5.4804,4.8177,0;6.2451,5.462,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
Duplicates	ChEBI185928_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185928_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185928_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185928_s0.sdf