CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190139_s0 (104226)

Formula C₃₉H₇₇F₂O₈P

MW 743.01

InChIKey WLSJJMZOYIFPGE-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 127

Rotat_Bonds 35

Unbranched_Chain 7

Chiral_Centers 10

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.41

logP 9.626

PSA 146.49

MR 204.256

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -656.42934

PM7_Total_Energy_ev -9305.09984

PM7_Electronic_Energy_ev -119682.47328

PM7_Dipole_Debye 1.70263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.181

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 690.74

PM7_COSMO_Volue_cubic_ang 1032.43

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 10.181

PM7_Energy_Gap_ev 9.707

PM7_Global_Hardness_ev 4.8535

PM7_Global_Softness_ev 0.2060368806016277

PM7_Chemical_Potential_ev -5.3275

PM7_Electronigativity_ev 5.3275

PM7_Back_Donation_Energy_ev -1.213375

PM7_Electrophilicity_ev 2.923895771093026

OPENEYE_Name [difluoro-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]methyl]-[(4~{S},8~{S},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosoxy]phosphinic acid

SMILES C1(C(C(OC(C1O)C(F)(F)P(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)CO)O)O

Canonical_SMILES CCCCCCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCCO[P@@](=O)(C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)(F)F)O)C)C)C)C)C

InChI 1/C39H77F2O8P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-48-50(46,47)39(40,41)38-37(45)36(44)35(43)34(28-42)49-38/h29-38,42-45H,7-28H2,1-6H3,(H,46,47)/f/h46H

InChI_3D 1S/C39H77F2O8P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-48-50(46,47)39(40,41)38-37(45)36(44)35(43)34(28-42)49-38/h29-38,42-45H,7-28H2,1-6H3,(H,46,47)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,11,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,12,34,35,36,37,38,4,2,1,3,5,39,48,49,45,43,42,44,40,46,47,41,50/E:(40,41)(46,47)/F:6,7,8,9,10,11,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,12,34,35,36,37,38,4,2,1,3,5,39,48,49,45,43,42,44,46,40,47,41,50/E:(40,41)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;;;;s4;s6;s13;s14;s15;s16;;;;;;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s7s23s24;s8s25s26;s9s27s28;s10s29s30;s11s31s32;s5;;s4s5;s1;s2;s3;s12;;s33;s39;s39;s39d40s46s47;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;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;s36;s37;s38;s42;s43;s44;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;21.3136,7.824,0;19.8319,.9099,0;15.4859,3.5768,0;11.7326,4.9597,0;7.2878,4.4658,0;4.2258,7.7254,0;-1.4725,3.1448,0;20.9678,6.8857,0;20.6221,5.9473,0;20.2764,5.009,0;19.9307,4.0706,0;19.585,3.1323,0;17.0169,1.947,0;13.2635,3.3299,0;9.5102,4.7127,0;5.7568,6.0956,0;2.5961,6.1944,0;19.2393,2.1939,0;17.9552,1.6013,0;16.0785,2.2927,0;14.2019,2.9842,0;12.3252,3.6756,0;10.4485,4.367,0;8.5718,5.0585,0;6.6951,5.7499,0;4.8185,6.4413,0;2.9418,7.1327,0;2.2504,5.2561,0;18.8936,1.2556,0;15.1402,2.6385,0;11.3868,4.0213,0;7.6335,5.4042,0;3.8801,6.787,0;1.2132,2.441,0;.6206,3.7251,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.4973,3.0337,0;1.9046,4.3177,0;.2749,2.7868,0;2.1516,2.0953,0;1.5589,3.3794,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;21.7827,7.6511,0;20.8444,7.9968,0;21.4864,8.2932,0;20.0048,1.3791,0;19.6591,.4407,0;20.3011,.737,0;15.0167,3.7497,0;15.9551,3.4039,0;15.6588,4.046,0;11.2634,5.1325,0;11.9054,5.4288,0;12.2017,4.7868,0;7.7569,4.293,0;6.8186,4.6387,0;7.1149,3.9967,0;3.7567,7.8982,0;4.695,7.5525,0;4.3987,8.1945,0;-1.9417,2.9719,0;-1.0033,3.3177,0;20.4987,7.0585,0;21.437,6.7128,0;20.153,6.1202,0;21.0913,5.7745,0;19.8073,5.1818,0;20.7456,4.8361,0;20.3999,3.8978,0;19.4615,4.2435,0;20.0542,2.9594,0;19.1158,3.3051,0;16.844,1.4779,0;17.1897,2.4162,0;13.0907,2.8607,0;13.4364,3.7991,0;9.3373,4.2436,0;9.683,5.1819,0;5.5839,5.6264,0;5.9297,6.5648,0;3.0652,6.0215,0;2.1269,6.3673,0;19.7085,2.0211,0;18.7701,2.3668,0;18.1281,2.0705,0;17.7824,1.1322,0;15.9057,1.8236,0;16.2514,2.7619,0;14.3747,3.4533,0;14.029,2.515,0;12.1523,3.2064,0;12.498,4.1448,0;10.6214,4.8362,0;10.2756,3.8979,0;8.399,4.5893,0;8.7447,5.5276,0;6.5223,5.2807,0;6.868,6.2191,0;4.6456,5.9721,0;4.9913,6.9105,0;2.4726,7.3056,0;3.1146,7.6019,0;2.7195,5.0832,0;1.7812,5.4289,0;18.7207,.7864,0;14.9674,2.1693,0;11.214,3.5521,0;7.8063,5.8733,0;3.7073,6.3179,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;2.8816,3.3536,0;

Duplicates ChEBI190139_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190139_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190139_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190139_s0.sdf

Formula	C₃₉H₇₇F₂O₈P
MW	743.01
InChIKey	WLSJJMZOYIFPGE-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	127
Rotat_Bonds	35
Unbranched_Chain	7
Chiral_Centers	10
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.41
logP	9.626
PSA	146.49
MR	204.256
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-656.42934
PM7_Total_Energy_ev	-9305.09984
PM7_Electronic_Energy_ev	-119682.47328
PM7_Dipole_Debye	1.70263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.181
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	690.74
PM7_COSMO_Volue_cubic_ang	1032.43
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	10.181
PM7_Energy_Gap_ev	9.707
PM7_Global_Hardness_ev	4.8535
PM7_Global_Softness_ev	0.2060368806016277
PM7_Chemical_Potential_ev	-5.3275
PM7_Electronigativity_ev	5.3275
PM7_Back_Donation_Energy_ev	-1.213375
PM7_Electrophilicity_ev	2.923895771093026
OPENEYE_Name	[difluoro-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]methyl]-[(4~{S},8~{S},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosoxy]phosphinic acid
SMILES	C1(C(C(OC(C1O)C(F)(F)P(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)CO)O)O
Canonical_SMILES	CCCCCCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCCO[P@@](=O)(C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)(F)F)O)C)C)C)C)C
InChI	1/C39H77F2O8P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-48-50(46,47)39(40,41)38-37(45)36(44)35(43)34(28-42)49-38/h29-38,42-45H,7-28H2,1-6H3,(H,46,47)/f/h46H
InChI_3D	1S/C39H77F2O8P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-48-50(46,47)39(40,41)38-37(45)36(44)35(43)34(28-42)49-38/h29-38,42-45H,7-28H2,1-6H3,(H,46,47)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,11,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,12,34,35,36,37,38,4,2,1,3,5,39,48,49,45,43,42,44,40,46,47,41,50/E:(40,41)(46,47)/F:6,7,8,9,10,11,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,12,34,35,36,37,38,4,2,1,3,5,39,48,49,45,43,42,44,46,40,47,41,50/E:(40,41)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;;;;s4;s6;s13;s14;s15;s16;;;;;;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s7s23s24;s8s25s26;s9s27s28;s10s29s30;s11s31s32;s5;;s4s5;s1;s2;s3;s12;;s33;s39;s39;s39d40s46s47;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;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;s36;s37;s38;s42;s43;s44;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;21.3136,7.824,0;19.8319,.9099,0;15.4859,3.5768,0;11.7326,4.9597,0;7.2878,4.4658,0;4.2258,7.7254,0;-1.4725,3.1448,0;20.9678,6.8857,0;20.6221,5.9473,0;20.2764,5.009,0;19.9307,4.0706,0;19.585,3.1323,0;17.0169,1.947,0;13.2635,3.3299,0;9.5102,4.7127,0;5.7568,6.0956,0;2.5961,6.1944,0;19.2393,2.1939,0;17.9552,1.6013,0;16.0785,2.2927,0;14.2019,2.9842,0;12.3252,3.6756,0;10.4485,4.367,0;8.5718,5.0585,0;6.6951,5.7499,0;4.8185,6.4413,0;2.9418,7.1327,0;2.2504,5.2561,0;18.8936,1.2556,0;15.1402,2.6385,0;11.3868,4.0213,0;7.6335,5.4042,0;3.8801,6.787,0;1.2132,2.441,0;.6206,3.7251,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.4973,3.0337,0;1.9046,4.3177,0;.2749,2.7868,0;2.1516,2.0953,0;1.5589,3.3794,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;21.7827,7.6511,0;20.8444,7.9968,0;21.4864,8.2932,0;20.0048,1.3791,0;19.6591,.4407,0;20.3011,.737,0;15.0167,3.7497,0;15.9551,3.4039,0;15.6588,4.046,0;11.2634,5.1325,0;11.9054,5.4288,0;12.2017,4.7868,0;7.7569,4.293,0;6.8186,4.6387,0;7.1149,3.9967,0;3.7567,7.8982,0;4.695,7.5525,0;4.3987,8.1945,0;-1.9417,2.9719,0;-1.0033,3.3177,0;20.4987,7.0585,0;21.437,6.7128,0;20.153,6.1202,0;21.0913,5.7745,0;19.8073,5.1818,0;20.7456,4.8361,0;20.3999,3.8978,0;19.4615,4.2435,0;20.0542,2.9594,0;19.1158,3.3051,0;16.844,1.4779,0;17.1897,2.4162,0;13.0907,2.8607,0;13.4364,3.7991,0;9.3373,4.2436,0;9.683,5.1819,0;5.5839,5.6264,0;5.9297,6.5648,0;3.0652,6.0215,0;2.1269,6.3673,0;19.7085,2.0211,0;18.7701,2.3668,0;18.1281,2.0705,0;17.7824,1.1322,0;15.9057,1.8236,0;16.2514,2.7619,0;14.3747,3.4533,0;14.029,2.515,0;12.1523,3.2064,0;12.498,4.1448,0;10.6214,4.8362,0;10.2756,3.8979,0;8.399,4.5893,0;8.7447,5.5276,0;6.5223,5.2807,0;6.868,6.2191,0;4.6456,5.9721,0;4.9913,6.9105,0;2.4726,7.3056,0;3.1146,7.6019,0;2.7195,5.0832,0;1.7812,5.4289,0;18.7207,.7864,0;14.9674,2.1693,0;11.214,3.5521,0;7.8063,5.8733,0;3.7073,6.3179,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;2.8816,3.3536,0;
Duplicates	ChEBI190139_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190139_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190139_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190139_s0.sdf