CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186406_s0 (100941)

Formula C₃₄H₆₃O₁₇P

MW 774.84

InChIKey ISVLWZPRQOSEMB-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 116

Rotat_Bonds 37

Unbranched_Chain 18

Chiral_Centers 12

ONatoms 17

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 1.4

logP 0.4626

PSA 292.4

MR 186.757

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -878.49915

PM7_Total_Energy_ev -10226.73832

PM7_Electronic_Energy_ev -130265.31838

PM7_Dipole_Debye 4.85175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 645.88

PM7_COSMO_Volue_cubic_ang 935.23

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 3.026606287753981

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O

Canonical_SMILES CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O

InChI 1/C34H63O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(37)47-20-22(36)21-48-52(45,46)51-33-30(43)28(41)27(40)29(42)32(33)50-34-31(44)26(39)25(38)23(19-35)49-34/h10-11,22-23,25-36,38-44H,2-9,12-21H2,1H3,(H,45,46)/f/h45H

InChI_3D 1S/C34H63O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(37)47-20-22(36)21-48-52(45,46)51-33-30(43)28(41)27(40)29(42)32(33)50-34-31(44)26(39)25(38)23(19-35)49-34/h10-11,22-23,25-36,38-44H,2-9,12-21H2,1H3,(H,45,46)/b11-10-/t22-,23+,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-/m1/s1

AuxInfo 1/1/N:15,20,24,28,31,30,26,22,17,2,1,16,21,25,29,27,23,18,19,32,33,34,13,3,11,8,4,5,6,7,12,9,10,14,45,46,35,43,42,38,39,40,41,44,36,47,48,51,37,49,50,52/E:(45,46)/F:15,20,24,28,31,30,26,22,17,2,1,16,21,25,29,27,23,18,19,32,33,34,13,3,11,8,4,5,6,7,12,9,10,14,45,46,35,43,42,38,39,40,41,44,47,36,48,51,37,49,50,52/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;;s6;s7s9;s8;s8;s11;s12;;s1;s2;s3;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25s27;s26;s28s30;;;s32s33;d3;;s13s14;s4;s5;s6;s7;s8;s11;s12;s19;s34;;s3s32;s9s14;s10;s33;d36s47s50s51;s1;s2;s4;s5;s6;s7;s8;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;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:13.8178,-8.2942,0;13.4776,-9.2346,0;8.6635,-2.176,0;2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;3.5532,4.0831,0;;1.8182,4.0831,0;2.6857,3.5754,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;19.2763,-16.1176,0;13.1735,-7.5295,0;14.1219,-9.9994,0;9.3077,-2.9408,0;-1.4725,3.1448,0;18.632,-15.3528,0;12.5292,-6.7647,0;14.7662,-10.7642,0;9.952,-3.7056,0;17.9877,-14.588,0;11.8849,-5.9999,0;15.4105,-11.5289,0;10.5963,-4.4703,0;17.3434,-13.8233,0;11.2406,-5.2351,0;16.0548,-12.2937,0;16.6991,-13.0585,0;7.0347,-1.5868,0;5.7461,-.0573,0;6.3904,-.822,0;9.0036,-1.2356,0;3.6927,.828,0;0,2.0104,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;5.276,4.3904,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.6256,-1.4663,0;5.2223,2.1166,0;7.679,-2.3516,0;1.2132,2.441,0;3.8132,2.2371,0;5.1018,.7075,0;4.4575,1.4723,0;14.31,-8.2064,0;12.9854,-9.3224,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;3.7261,3.614,0;-.321,-.3833,0;1.326,4.1709,0;2.3636,3.193,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;19.6587,-15.7955,0;18.8939,-16.4397,0;19.5984,-16.5,0;12.7911,-7.8516,0;13.5559,-7.2073,0;14.5043,-9.6772,0;13.7395,-10.3215,0;9.6901,-2.6186,0;8.9254,-3.2629,0;-1.9417,2.9719,0;-1.0033,3.3177,0;18.2496,-15.675,0;19.0144,-15.0307,0;12.1468,-7.0868,0;12.9116,-6.4425,0;15.1486,-10.442,0;14.3838,-11.0863,0;10.3344,-3.3834,0;9.5697,-4.0277,0;17.6053,-14.9102,0;18.3701,-14.2659,0;11.5025,-6.322,0;12.2673,-5.6778,0;15.7929,-11.2068,0;15.0281,-11.8511,0;10.9787,-4.1482,0;10.2139,-4.7925,0;16.961,-14.1454,0;17.7258,-13.5011,0;10.8582,-5.5573,0;11.623,-4.913,0;16.4372,-11.9716,0;15.6724,-12.6159,0;16.3167,-13.3806,0;17.0815,-12.7363,0;7.4171,-1.2647,0;6.6523,-1.909,0;6.1285,.2649,0;5.3637,-.3794,0;6.7728,-.4999,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1694,0;5.5982,4.008,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.7134,-1.9586,0;5.6925,1.9465,0;

Duplicates ChEBI186406_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186406_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186406_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186406_s0.sdf

Formula	C₃₄H₆₃O₁₇P
MW	774.84
InChIKey	ISVLWZPRQOSEMB-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	116
Rotat_Bonds	37
Unbranched_Chain	18
Chiral_Centers	12
ONatoms	17
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	1.4
logP	0.4626
PSA	292.4
MR	186.757
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-878.49915
PM7_Total_Energy_ev	-10226.73832
PM7_Electronic_Energy_ev	-130265.31838
PM7_Dipole_Debye	4.85175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	645.88
PM7_COSMO_Volue_cubic_ang	935.23
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	3.026606287753981
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
InChI	1/C34H63O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(37)47-20-22(36)21-48-52(45,46)51-33-30(43)28(41)27(40)29(42)32(33)50-34-31(44)26(39)25(38)23(19-35)49-34/h10-11,22-23,25-36,38-44H,2-9,12-21H2,1H3,(H,45,46)/f/h45H
InChI_3D	1S/C34H63O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(37)47-20-22(36)21-48-52(45,46)51-33-30(43)28(41)27(40)29(42)32(33)50-34-31(44)26(39)25(38)23(19-35)49-34/h10-11,22-23,25-36,38-44H,2-9,12-21H2,1H3,(H,45,46)/b11-10-/t22-,23+,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-/m1/s1
AuxInfo	1/1/N:15,20,24,28,31,30,26,22,17,2,1,16,21,25,29,27,23,18,19,32,33,34,13,3,11,8,4,5,6,7,12,9,10,14,45,46,35,43,42,38,39,40,41,44,36,47,48,51,37,49,50,52/E:(45,46)/F:15,20,24,28,31,30,26,22,17,2,1,16,21,25,29,27,23,18,19,32,33,34,13,3,11,8,4,5,6,7,12,9,10,14,45,46,35,43,42,38,39,40,41,44,47,36,48,51,37,49,50,52/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;;s6;s7s9;s8;s8;s11;s12;;s1;s2;s3;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25s27;s26;s28s30;;;s32s33;d3;;s13s14;s4;s5;s6;s7;s8;s11;s12;s19;s34;;s3s32;s9s14;s10;s33;d36s47s50s51;s1;s2;s4;s5;s6;s7;s8;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;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:13.8178,-8.2942,0;13.4776,-9.2346,0;8.6635,-2.176,0;2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;3.5532,4.0831,0;;1.8182,4.0831,0;2.6857,3.5754,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;19.2763,-16.1176,0;13.1735,-7.5295,0;14.1219,-9.9994,0;9.3077,-2.9408,0;-1.4725,3.1448,0;18.632,-15.3528,0;12.5292,-6.7647,0;14.7662,-10.7642,0;9.952,-3.7056,0;17.9877,-14.588,0;11.8849,-5.9999,0;15.4105,-11.5289,0;10.5963,-4.4703,0;17.3434,-13.8233,0;11.2406,-5.2351,0;16.0548,-12.2937,0;16.6991,-13.0585,0;7.0347,-1.5868,0;5.7461,-.0573,0;6.3904,-.822,0;9.0036,-1.2356,0;3.6927,.828,0;0,2.0104,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;5.276,4.3904,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.6256,-1.4663,0;5.2223,2.1166,0;7.679,-2.3516,0;1.2132,2.441,0;3.8132,2.2371,0;5.1018,.7075,0;4.4575,1.4723,0;14.31,-8.2064,0;12.9854,-9.3224,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;3.7261,3.614,0;-.321,-.3833,0;1.326,4.1709,0;2.3636,3.193,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;19.6587,-15.7955,0;18.8939,-16.4397,0;19.5984,-16.5,0;12.7911,-7.8516,0;13.5559,-7.2073,0;14.5043,-9.6772,0;13.7395,-10.3215,0;9.6901,-2.6186,0;8.9254,-3.2629,0;-1.9417,2.9719,0;-1.0033,3.3177,0;18.2496,-15.675,0;19.0144,-15.0307,0;12.1468,-7.0868,0;12.9116,-6.4425,0;15.1486,-10.442,0;14.3838,-11.0863,0;10.3344,-3.3834,0;9.5697,-4.0277,0;17.6053,-14.9102,0;18.3701,-14.2659,0;11.5025,-6.322,0;12.2673,-5.6778,0;15.7929,-11.2068,0;15.0281,-11.8511,0;10.9787,-4.1482,0;10.2139,-4.7925,0;16.961,-14.1454,0;17.7258,-13.5011,0;10.8582,-5.5573,0;11.623,-4.913,0;16.4372,-11.9716,0;15.6724,-12.6159,0;16.3167,-13.3806,0;17.0815,-12.7363,0;7.4171,-1.2647,0;6.6523,-1.909,0;6.1285,.2649,0;5.3637,-.3794,0;6.7728,-.4999,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1694,0;5.5982,4.008,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.7134,-1.9586,0;5.6925,1.9465,0;
Duplicates	ChEBI186406_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186406_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186406_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186406_s0.sdf