CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185762_s0 (100357)

Formula C₃₅H₅₉O₁₆P

MW 766.82

InChIKey MSJPYBMUCWDKHV-ZWMHPWPLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 52

Number_Rings 1

Number_Bonds 111

Rotat_Bonds 38

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 16

HB_Donor 7

HB_Acceptor 12

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 2.69

logP 3.1794

PSA 273.69

MR 189.643

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -817.2389

PM7_Total_Energy_ev -10000.59681

PM7_Electronic_Energy_ev -124693.63908

PM7_Dipole_Debye 7.17106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 627.01

PM7_COSMO_Volue_cubic_ang 990

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.644

PM7_Electronigativity_ev 5.644

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.83792

OPENEYE_Name (~{E})-8-[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,8-dioxo-oct-2-enoic acid

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/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/C35H59O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(39)48-23-26(50-29(40)20-17-18-25(36)21-22-27(37)38)24-49-52(46,47)51-35-33(44)31(42)30(41)32(43)34(35)45/h9-10,21-22,26,30-35,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/f/h37,46H

InChI_3D 1S/C35H59O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(39)48-23-26(50-29(40)20-17-18-25(36)21-22-27(37)38)24-49-52(46,47)51-35-33(44)31(42)30(41)32(43)34(35)45/h9-10,21-22,26,30-35,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/b10-9-,22-21+/t26-,30-,31-,32+,33+,34-,35-/m1/s1

AuxInfo 1/1/N:15,21,26,30,32,28,23,17,4,3,16,22,27,31,29,25,24,18,19,20,1,2,33,34,5,35,6,7,8,9,10,11,12,13,14,36,37,41,38,39,42,43,44,45,46,40,47,48,51,49,50,52/E:(31,32)(33,34)(37,38)(42,43)(44,45)(46,47)/F:15,21,26,30,32,28,23,17,4,3,16,22,27,31,29,25,24,18,19,20,1,2,33,34,5,35,6,7,8,9,10,11,12,13,14,36,41,37,38,39,42,43,44,45,46,47,40,48,51,49,50,52/E:(31,32)(33,34)(42,43)(44,45)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s9;s9;s10;s11;s12s13;;s3;s4;s5;s7;s8;s15;s16;s17;s18s20;s19;s21;s22;s23;s25;s26;s27s29;s28s30;;;s33s34;d5;d6;d7;d8;;s6;s9;s10;s11;s12;s13;;s7s33;s8s35;s14;s34;d40s47s50s51;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;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;s41;s42;s43;s44;s45;s46;s47;/rC:5.7129,2.5737,0;6.3572,1.8089,0;7.9947,13.4738,0;8.9351,13.1336,0;4.7285,2.3981,0;7.3417,1.9845,0;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;4.0842,3.1629,0;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;3.4399,3.9277,0;3.4061,9.6081,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;4.3883,1.4578,0;7.6819,2.9249,0;.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;-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;5.883,3.0439,0;6.1871,1.3387,0;7.9069,13.9661,0;9.0229,12.6414,0;-.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;3.7018,2.8407,0;4.4666,3.485,0;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;3.0575,3.6055,0;3.8223,4.2498,0;3.0839,9.9904,0;3.7282,9.2257,0;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;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;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;8.4782,1.3075,0;.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 ChEBI185762_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185762_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185762_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185762_s0.sdf

Formula	C₃₅H₅₉O₁₆P
MW	766.82
InChIKey	MSJPYBMUCWDKHV-ZWMHPWPLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	52
Number_Rings	1
Number_Bonds	111
Rotat_Bonds	38
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	16
HB_Donor	7
HB_Acceptor	12
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	2.69
logP	3.1794
PSA	273.69
MR	189.643
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-817.2389
PM7_Total_Energy_ev	-10000.59681
PM7_Electronic_Energy_ev	-124693.63908
PM7_Dipole_Debye	7.17106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	627.01
PM7_COSMO_Volue_cubic_ang	990
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.644
PM7_Electronigativity_ev	5.644
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.83792
OPENEYE_Name	(~{E})-8-[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4,8-dioxo-oct-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/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/C35H59O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(39)48-23-26(50-29(40)20-17-18-25(36)21-22-27(37)38)24-49-52(46,47)51-35-33(44)31(42)30(41)32(43)34(35)45/h9-10,21-22,26,30-35,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/f/h37,46H
InChI_3D	1S/C35H59O16P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(39)48-23-26(50-29(40)20-17-18-25(36)21-22-27(37)38)24-49-52(46,47)51-35-33(44)31(42)30(41)32(43)34(35)45/h9-10,21-22,26,30-35,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/b10-9-,22-21+/t26-,30-,31-,32+,33+,34-,35-/m1/s1
AuxInfo	1/1/N:15,21,26,30,32,28,23,17,4,3,16,22,27,31,29,25,24,18,19,20,1,2,33,34,5,35,6,7,8,9,10,11,12,13,14,36,37,41,38,39,42,43,44,45,46,40,47,48,51,49,50,52/E:(31,32)(33,34)(37,38)(42,43)(44,45)(46,47)/F:15,21,26,30,32,28,23,17,4,3,16,22,27,31,29,25,24,18,19,20,1,2,33,34,5,35,6,7,8,9,10,11,12,13,14,36,41,37,38,39,42,43,44,45,46,47,40,48,51,49,50,52/E:(31,32)(33,34)(42,43)(44,45)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s9;s9;s10;s11;s12s13;;s3;s4;s5;s7;s8;s15;s16;s17;s18s20;s19;s21;s22;s23;s25;s26;s27s29;s28s30;;;s33s34;d5;d6;d7;d8;;s6;s9;s10;s11;s12;s13;;s7s33;s8s35;s14;s34;d40s47s50s51;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;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;s41;s42;s43;s44;s45;s46;s47;/rC:5.7129,2.5737,0;6.3572,1.8089,0;7.9947,13.4738,0;8.9351,13.1336,0;4.7285,2.3981,0;7.3417,1.9845,0;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;4.0842,3.1629,0;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;3.4399,3.9277,0;3.4061,9.6081,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;4.3883,1.4578,0;7.6819,2.9249,0;.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;-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;5.883,3.0439,0;6.1871,1.3387,0;7.9069,13.9661,0;9.0229,12.6414,0;-.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;3.7018,2.8407,0;4.4666,3.485,0;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;3.0575,3.6055,0;3.8223,4.2498,0;3.0839,9.9904,0;3.7282,9.2257,0;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;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;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;8.4782,1.3075,0;.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	ChEBI185762_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185762_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185762_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185762_s0.sdf