CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186537_s0 (101058)

Formula C₃₅H₆₁O₁₆P

MW 768.83

InChIKey XPIBHMKPQNUICW-ZWMHPWPLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 52

Number_Rings 1

Number_Bonds 113

Rotat_Bonds 39

Unbranched_Chain 17

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 2.67

logP 2.9712

PSA 276.85

MR 190.605

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -825.04655

PM7_Total_Energy_ev -10027.75417

PM7_Electronic_Energy_ev -122708.1752

PM7_Dipole_Debye 8.75555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 660.1

PM7_COSMO_Volue_cubic_ang 989.29

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 2.861305370616955

OPENEYE_Name (~{E},4~{R})-4-hydroxy-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]-8-oxo-oct-2-enoic acid

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=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/C35H61O16P/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/h9-10,21-22,25-26,30-36,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/f/h37,46H

InChI_3D 1S/C35H61O16P/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/h9-10,21-22,25-26,30-36,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/b10-9-,22-21+/t25-,26-,30-,31-,32+,33+,34-,35-/m1/s1

AuxInfo 1/1/N:14,19,24,28,30,26,21,16,4,3,15,20,25,29,27,22,23,31,17,18,2,1,32,33,34,35,5,6,7,8,9,10,11,12,13,46,36,40,37,38,41,42,43,44,45,39,47,48,51,49,50,52/E:(31,32)(33,34)(37,38)(42,43)(44,45)(46,47)/F:14,19,24,28,30,26,21,16,4,3,15,20,25,29,27,22,23,31,17,18,2,1,32,33,34,35,5,6,7,8,9,10,11,12,13,46,40,36,37,38,41,42,43,44,45,47,39,48,51,49,50,52/E:(31,32)(33,34)(42,43)(44,45)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s8;s8;s9;s10;s11s12;;s3;s4;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25s27;s26s28;s23;;;s2s31;s32s33;d5;d6;d7;;s5;s8;s9;s10;s11;s12;s34;;s6s32;s7s35;s13;s33;d39s47s50s51;s1;s2;s3;s4;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;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:6.3572,1.8089,0;5.3728,1.6333,0;7.9947,13.4738,0;8.9351,13.1336,0;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;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;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;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;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;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;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;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 ChEBI186537_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186537_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186537_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186537_s0.sdf

Formula	C₃₅H₆₁O₁₆P
MW	768.83
InChIKey	XPIBHMKPQNUICW-ZWMHPWPLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	52
Number_Rings	1
Number_Bonds	113
Rotat_Bonds	39
Unbranched_Chain	17
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	2.67
logP	2.9712
PSA	276.85
MR	190.605
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-825.04655
PM7_Total_Energy_ev	-10027.75417
PM7_Electronic_Energy_ev	-122708.1752
PM7_Dipole_Debye	8.75555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	660.1
PM7_COSMO_Volue_cubic_ang	989.29
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	2.861305370616955
OPENEYE_Name	(~{E},4~{R})-4-hydroxy-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]-8-oxo-oct-2-enoic acid
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=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/C35H61O16P/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/h9-10,21-22,25-26,30-36,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/f/h37,46H
InChI_3D	1S/C35H61O16P/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/h9-10,21-22,25-26,30-36,41-45H,2-8,11-20,23-24H2,1H3,(H,37,38)(H,46,47)/b10-9-,22-21+/t25-,26-,30-,31-,32+,33+,34-,35-/m1/s1
AuxInfo	1/1/N:14,19,24,28,30,26,21,16,4,3,15,20,25,29,27,22,23,31,17,18,2,1,32,33,34,35,5,6,7,8,9,10,11,12,13,46,36,40,37,38,41,42,43,44,45,39,47,48,51,49,50,52/E:(31,32)(33,34)(37,38)(42,43)(44,45)(46,47)/F:14,19,24,28,30,26,21,16,4,3,15,20,25,29,27,22,23,31,17,18,2,1,32,33,34,35,5,6,7,8,9,10,11,12,13,46,40,36,37,38,41,42,43,44,45,47,39,48,51,49,50,52/E:(31,32)(33,34)(42,43)(44,45)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s8;s8;s9;s10;s11s12;;s3;s4;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25s27;s26s28;s23;;;s2s31;s32s33;d5;d6;d7;;s5;s8;s9;s10;s11;s12;s34;;s6s32;s7s35;s13;s33;d39s47s50s51;s1;s2;s3;s4;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;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:6.3572,1.8089,0;5.3728,1.6333,0;7.9947,13.4738,0;8.9351,13.1336,0;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;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;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;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;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;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;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;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	ChEBI186537_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186537_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186537_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186537_s0.sdf