CompChem-Database: details for selected entry

CHEMBL5195095_t0 (2537768)

FormulaC65H122N2O20P2
MW1313.63
InChIKeyVRBODSBFAFQNCC-QWJUNLCNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms211
Number_Heavy_Atoms89
Number_Rings2
Number_Bonds212
Rotat_Bonds65
Unbranched_Chain17
Chiral_Centers11
ONatoms22
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors13
Lipinski_HB_Donors7
Lipinski_HB_Acceptors22
Lipinski_Violations4
XLogP30
XLogP14.42
logP13.5295
PSA330.32
MR349.171
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1193.67919
PM7_Total_Energy_ev-16270.67567
PM7_Electronic_Energy_ev-297216.02083
PM7_Dipole_Debye8.47515
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.272
PM7_LUMO_Energy_ev-0.753
PM7_COSMO_Area_square_ang1054.82
PM7_COSMO_Volue_cubic_ang1781.7
PM7_Electron_Affinity_ev0.753
PM7_Ionization_Energy_ev9.272
PM7_Energy_Gap_ev8.519
PM7_Global_Hardness_ev4.2595
PM7_Global_Softness_ev0.23476933912431036
PM7_Chemical_Potential_ev-5.0125
PM7_Electronigativity_ev5.0125
PM7_Back_Donation_Energy_ev-1.064875
PM7_Electrophilicity_ev2.949308164103768
OPENEYE_Name[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-[[(2~{S},3~{S},4~{R},5~{R},6~{S})-3-hydroxy-4-nonoxy-5-(3-oxotetradecanoylamino)-6-phosphonooxy-tetrahydropyran-2-yl]methoxy]-6-(methoxymethyl)-3-[[(~{E})-octadec-11-enoyl]amino]-5-phosphonooxy-tetrahydropyran-4-yl] (3~{R})-3-methoxydecanoate
SMILESC(=CCCCCCCCCCC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OP(=O)(O)O)NC(=O)CC(=O)CCCCCCCCCCC)OCCCCCCCCC)O)COC)OP(=O)(O)O)OC(=O)CC(CCCCCCC)OC)CCCCCC
Canonical_SMILESCCCCCCCCCO[C@H]1[C@H](O)[C@H](CO[C@@H]2O[C@H](COC)[C@H]([C@@H]([C@H]2NC(=O)CCCCCCCCC/C=C/CCCCCC)OC(=O)C[C@@H](CCCCCCC)OC)OP(=O)(O)O)O[C@H]([C@@H]1NC(=O)CC(=O)CCCCCCCCCCC)OP(=O)(O)O
InChI1/C65H122N2O20P2/c1-7-11-15-19-22-24-25-26-27-28-29-31-33-37-41-45-55(69)66-59-63(85-57(71)48-52(80-6)44-40-35-18-14-10-4)61(86-88(73,74)75)54(49-79-5)84-64(59)82-50-53-60(72)62(81-46-42-38-34-21-17-13-9-3)58(65(83-53)87-89(76,77)78)67-56(70)47-51(68)43-39-36-32-30-23-20-16-12-8-2/h24-25,52-54,58-65,72H,7-23,26-50H2,1-6H3,(H,66,69)(H,67,70)(H2,73,74,75)(H2,76,77,78)/f/h66-67,73-74,76-77H
InChI_3D1S/C65H122N2O20P2/c1-7-11-15-19-22-24-25-26-27-28-29-31-33-37-41-45-55(69)66-59-63(85-57(71)48-52(80-6)44-40-35-18-14-10-4)61(86-88(73,74)75)54(49-79-5)84-64(59)82-50-53-60(72)62(81-46-42-38-34-21-17-13-9-3)58(65(83-53)87-89(76,77)78)67-56(70)47-51(68)43-39-36-32-30-23-20-16-12-8-2/h24-25,52-54,58-65,72H,7-23,26-50H2,1-6H3,(H,66,69)(H,67,70)(H2,73,74,75)(H2,76,77,78)/b25-24+/t52-,53+,54-,58-,59-,60-,61-,62-,63-,64-,65+/m1/s1
AuxInfo1/1/N:17,18,19,20,21,22,31,32,33,34,39,40,41,42,43,47,48,49,35,53,54,23,57,1,2,24,36,44,50,56,55,51,52,58,59,45,46,60,37,61,38,62,26,63,27,64,25,28,30,29,3,65,13,14,5,4,6,8,7,11,12,10,9,15,16,67,66,68,70,69,71,76,72,77,78,73,79,80,86,87,82,84,74,75,81,83,85,88,89/E:(73,74,75)(76,77,78)/F:17,18,19,20,21,22,31,32,33,34,39,40,41,42,43,47,48,49,35,53,54,23,57,1,2,24,36,44,50,56,55,51,52,58,59,45,46,60,37,61,38,62,26,63,27,64,25,28,30,29,3,65,13,14,5,4,6,8,7,11,12,10,9,15,16,67,66,68,70,69,71,76,77,78,72,79,80,73,86,87,82,84,74,75,81,83,85,88,89/E:(73,74)(76,77)/rA:211cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s7;s8;s10;s9;s11;s12;s7;s8;;;;;;;s1;s2;s3s4;s3;s5;s6;s13;s14;s17;s18;s19;s20;s23;s24;s26;s27;s31;s32;s33;s34;s35s39;s36;s37;s38;s40;s41;s42;s44;s45;s46;s47;s48;s50s52;s51;s53s56;s54;s49;s58;s59;s60;s61;s62;s28s63;s4s8;s5s7;d3;d4;d5;d6;;;s13s16;s14s15;s11;;;;;s6s9;s10s64;s12;s15s29;s16;s21s30;s22s65;d72s77s78s83;d73s79s80s85;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;s67;s76;s77;s78;s79;s80;/rC:-5.2051,-11.492,0;-4.2206,-11.3164,0;-10.1888,-.5555,0;-8.2178,-.2159,0;-.8186,-1.9129,0;1.627,-.594,0;-.8675,.4975,0;-5.8535,-.6873,0;;-6.1909,.2541,0;-5.5488,1.0208,0;.8675,.4975,0;-4.5592,.8443,0;.8675,1.5027,0;-.8675,1.5027,0;-4.8639,-.8638,0;-10.247,-10.7313,0;-17.2265,7.8985,0;-13.0926,8.496,0;7.4054,-7.494,0;2.1639,5.0215,0;1.3778,-3.4114,0;-5.5453,-12.4323,0;-3.8804,-10.3761,0;-9.2033,-.3857,0;-10.8286,.213,0;-1.1588,-2.8533,0;2.2691,-1.3606,0;-3.5748,1.0198,0;1.4725,3.1448,0;-9.3067,-11.0715,0;-16.5867,7.13,0;-12.4506,7.7293,0;6.7634,-6.7273,0;-6.4856,-12.0921,0;-3.5402,-9.4357,0;-11.4684,.9816,0;-1.499,-3.7936,0;-8.3663,-11.4117,0;-15.9469,6.3614,0;-11.8086,6.9626,0;6.1213,-5.9606,0;-7.426,-11.7519,0;-3.2,-8.4954,0;-12.1082,1.7501,0;-1.8392,-4.734,0;-15.3071,5.5929,0;-11.1666,6.1959,0;5.4793,-5.194,0;-2.8598,-7.555,0;-12.748,2.5187,0;-2.1794,-5.6743,0;-14.6674,4.8243,0;-10.5246,5.4292,0;-2.5196,-6.6147,0;-13.3878,3.2872,0;-14.0276,4.0558,0;-9.8825,4.6625,0;4.8373,-4.4273,0;-9.2405,3.8958,0;4.1952,-3.6606,0;-8.5985,3.1292,0;3.5532,-2.894,0;-7.9565,2.3625,0;2.9111,-2.1273,0;-7.5781,-.9844,0;-1.4629,-1.1481,0;-10.5345,-1.4939,0;-7.8722,.7225,0;.1659,-1.7374,0;1.97,.3454,0;4.5612,1.1451,0;-6.1603,-4.3826,0;-4.2117,-.0989,0;0,2.0104,0;-4.9486,2.6646,0;3.7489,-.0126,0;3.4035,1.9574,0;-6.7529,-3.0985,0;-4.8763,-3.7899,0;.642,-.7667,0;-7.3145,1.5958,0;2.5912,.7997,0;-2.5903,1.1954,0;-5.4689,-2.5059,0;1.8182,4.0831,0;2.1444,-2.7693,0;3.5762,.9724,0;-5.8146,-3.4442,0;-5.5272,-11.1096,0;-3.8985,-11.6988,0;-1.36,.5838,0;-5.8549,-1.1873,0;-.321,-.3833,0;-6.6247,.0054,0;-5.9818,1.2708,0;1.0376,.0273,0;-4.5592,1.3443,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.4324,-1.1163,0;-10.4171,-11.2015,0;-10.0769,-10.2612,0;-10.7172,-10.5612,0;-17.6108,7.5786,0;-16.8423,8.2184,0;-17.5464,8.2828,0;-12.7093,8.817,0;-13.476,8.175,0;-13.4137,8.8793,0;7.0221,-7.815,0;7.7888,-7.1729,0;7.7265,-7.8773,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;1.0568,-3.0281,0;1.6988,-3.7947,0;.9944,-3.7324,0;-5.7154,-12.9025,0;-5.0751,-12.6024,0;-4.3506,-10.206,0;-3.4102,-10.5462,0;-9.1184,-.8784,0;-9.2882,.107,0;-10.4443,.5329,0;-11.2129,-.1069,0;-.6886,-3.0234,0;-1.629,-2.6832,0;1.8857,-1.6817,0;2.6524,-1.0396,0;-3.6626,1.5121,0;-3.487,.5276,0;1.9417,2.9719,0;1.0033,3.3177,0;-9.1366,-10.6014,0;-9.4768,-11.5417,0;-16.2025,7.4499,0;-16.971,6.8101,0;-12.834,7.4083,0;-12.0673,8.0503,0;7.1467,-6.4063,0;6.3801,-7.0483,0;-6.6557,-12.5623,0;-6.3155,-11.622,0;-4.0104,-9.2656,0;-3.07,-9.6058,0;-11.0841,1.3015,0;-11.8527,.6617,0;-1.0288,-3.9637,0;-1.9692,-3.6235,0;-8.1962,-10.9416,0;-8.5364,-11.8819,0;-15.5627,6.6813,0;-16.3312,6.0415,0;-12.1919,6.6416,0;-11.4253,7.2836,0;6.5047,-5.6396,0;5.738,-6.2817,0;-7.5961,-12.2221,0;-7.2559,-11.2818,0;-3.6702,-8.3253,0;-2.7298,-8.6655,0;-11.7239,2.07,0;-12.4925,1.4302,0;-1.369,-4.9041,0;-2.3094,-4.5639,0;-14.9229,5.9128,0;-15.6914,5.273,0;-11.5499,5.8749,0;-10.7832,6.5169,0;5.8626,-4.8729,0;5.096,-5.515,0;-3.33,-7.3849,0;-2.3896,-7.7251,0;-12.3637,2.8386,0;-13.1322,2.1988,0;-1.7092,-5.8444,0;-2.6496,-5.5042,0;-14.2831,5.1442,0;-15.0516,4.5044,0;-10.9079,5.1082,0;-10.1412,5.7502,0;-2.9898,-6.4446,0;-2.0494,-6.7848,0;-13.0035,3.6071,0;-13.772,2.9673,0;-13.6433,4.3757,0;-14.4118,3.7359,0;-10.2659,4.3415,0;-9.4992,4.9835,0;5.2206,-4.1063,0;4.4539,-4.7483,0;-9.6239,3.5748,0;-8.8572,4.2169,0;4.5785,-3.3396,0;3.8119,-3.9817,0;-8.9818,2.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DuplicatesCHEMBL5195095_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195095_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195095_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195095_t0.sdf