CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185739_s0 (100338)

Formula C₃₉H₆₉O₁₅P

MW 808.94

InChIKey UKUQLUBVHWLZQO-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 42

Unbranched_Chain 17

Chiral_Centers 6

ONatoms 15

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 5.31

logP 4.6459

PSA 256.62

MR 208.261

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -795.44207

PM7_Total_Energy_ev -10331.73222

PM7_Electronic_Energy_ev -138419.92197

PM7_Dipole_Debye 7.82175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 656.2

PM7_COSMO_Volue_cubic_ang 1083.16

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 3.643316012066722

OPENEYE_Name [(2~{R})-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=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/C39H69O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h9-10,22,24,27,30-31,34-39,41,44-48H,2-8,11-21,23,25-26,28-29H2,1H3,(H,49,50)/f/h49H

InChI_3D 1S/C39H69O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h9-10,22,24,27,30-31,34-39,41,44-48H,2-8,11-21,23,25-26,28-29H2,1H3,(H,49,50)/b10-9-,24-22+/t30-,31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:14,19,24,29,31,26,21,16,4,3,15,20,25,30,32,33,27,28,34,22,23,1,35,2,17,18,5,36,37,38,39,6,7,8,9,10,11,12,13,40,49,41,42,44,45,46,47,48,43,50,51,54,52,53,55/E:(35,36)(37,38)(45,46)(47,48)(49,50)/F:14,19,24,29,31,26,21,16,4,3,15,20,25,30,32,33,27,28,34,22,23,1,35,2,17,18,5,36,37,38,39,6,7,8,9,10,11,12,13,40,49,41,42,44,45,46,47,48,50,43,51,54,52,53,55/E:(35,36)(37,38)(45,46)(47,48)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s8;s8;s9;s10;s11s12;;s3;s4;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s32;s33;s34;;;s2s35;s36s37;d5;d6;d7;;s8;s9;s10;s11;s12;s38;;s6s36;s7s39;s13;s37;d43s50s53s54;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;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;s39;s44;s45;s46;s47;s48;s49;s50;/rC:8.9344,-1.2502,0;7.9499,-1.4258,0;7.9947,13.4738,0;8.9351,13.1336,0;9.5787,-2.015,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4061,9.6081,0;3.4399,3.9277,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;4.0842,3.1629,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;4.7285,2.3981,0;5.3728,1.6333,0;6.017,.8686,0;6.6613,.1038,0;1.2873,6.6907,0;-.2422,5.4021,0;7.3056,-.661,0;.5225,6.0464,0;9.2385,-2.9553,0;.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;6.5409,-1.3053,0;-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;9.1045,-.78,0;7.7798,-1.896,0;7.9069,13.9661,0;9.0229,12.6414,0;10.0709,-1.9272,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;5.1108,2.7203,0;4.3461,2.076,0;5.7551,1.9555,0;4.9904,1.3112,0;6.3994,1.1907,0;5.6347,.5464,0;7.0437,.4259,0;6.2789,-.2184,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;7.688,-.3389,0;.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;6.6286,-1.7975,0;-2.9083,4.7905,0;

Duplicates ChEBI185739_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185739_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185739_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185739_s0.sdf

Formula	C₃₉H₆₉O₁₅P
MW	808.94
InChIKey	UKUQLUBVHWLZQO-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	42
Unbranched_Chain	17
Chiral_Centers	6
ONatoms	15
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	5.31
logP	4.6459
PSA	256.62
MR	208.261
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-795.44207
PM7_Total_Energy_ev	-10331.73222
PM7_Electronic_Energy_ev	-138419.92197
PM7_Dipole_Debye	7.82175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	656.2
PM7_COSMO_Volue_cubic_ang	1083.16
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	3.643316012066722
OPENEYE_Name	[(2~{R})-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=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/C39H69O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h9-10,22,24,27,30-31,34-39,41,44-48H,2-8,11-21,23,25-26,28-29H2,1H3,(H,49,50)/f/h49H
InChI_3D	1S/C39H69O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h9-10,22,24,27,30-31,34-39,41,44-48H,2-8,11-21,23,25-26,28-29H2,1H3,(H,49,50)/b10-9-,24-22+/t30-,31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:14,19,24,29,31,26,21,16,4,3,15,20,25,30,32,33,27,28,34,22,23,1,35,2,17,18,5,36,37,38,39,6,7,8,9,10,11,12,13,40,49,41,42,44,45,46,47,48,43,50,51,54,52,53,55/E:(35,36)(37,38)(45,46)(47,48)(49,50)/F:14,19,24,29,31,26,21,16,4,3,15,20,25,30,32,33,27,28,34,22,23,1,35,2,17,18,5,36,37,38,39,6,7,8,9,10,11,12,13,40,49,41,42,44,45,46,47,48,50,43,51,54,52,53,55/E:(35,36)(37,38)(45,46)(47,48)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s8;s8;s9;s10;s11s12;;s3;s4;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s32;s33;s34;;;s2s35;s36s37;d5;d6;d7;;s8;s9;s10;s11;s12;s38;;s6s36;s7s39;s13;s37;d43s50s53s54;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;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;s39;s44;s45;s46;s47;s48;s49;s50;/rC:8.9344,-1.2502,0;7.9499,-1.4258,0;7.9947,13.4738,0;8.9351,13.1336,0;9.5787,-2.015,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4061,9.6081,0;3.4399,3.9277,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;4.0842,3.1629,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;4.7285,2.3981,0;5.3728,1.6333,0;6.017,.8686,0;6.6613,.1038,0;1.2873,6.6907,0;-.2422,5.4021,0;7.3056,-.661,0;.5225,6.0464,0;9.2385,-2.9553,0;.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;6.5409,-1.3053,0;-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;9.1045,-.78,0;7.7798,-1.896,0;7.9069,13.9661,0;9.0229,12.6414,0;10.0709,-1.9272,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;5.1108,2.7203,0;4.3461,2.076,0;5.7551,1.9555,0;4.9904,1.3112,0;6.3994,1.1907,0;5.6347,.5464,0;7.0437,.4259,0;6.2789,-.2184,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;7.688,-.3389,0;.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;6.6286,-1.7975,0;-2.9083,4.7905,0;
Duplicates	ChEBI185739_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185739_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185739_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185739_s0.sdf