CompChem-Database: details for selected entry

DB04933_t1 (5277)

FormulaC66H122N2O19P2
MW1309.64
InChIKeyJFJMJXLAHKMANB-YKWJKJENNA-J
Entry_Date2023-09-01
Net_Charge-4
Number_Atoms215
Number_Heavy_Atoms89
Number_Rings2
Number_Bonds216
Rotat_Bonds66
Unbranched_Chain17
Chiral_Centers11
ONatoms21
HB_Donor8
HB_Acceptor10
OpenEye_HB_Donors4
OpenEye_HB_Acceptors16
Lipinski_HB_Donors4
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP13.42
logP14.8757
PSA316.41
MR354.676
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-996.55122
PM7_Total_Energy_ev-16092.4771
PM7_Electronic_Energy_ev-269745.52042
PM7_Dipole_Debye104.08749
PM7_Point_GroupC1
PM7_HOMO_Energy_ev1.993
PM7_LUMO_Energy_ev5.398
PM7_COSMO_Area_square_ang1197.79
PM7_COSMO_Volue_cubic_ang1789.36
PM7_Electron_Affinity_ev-5.398
PM7_Ionization_Energy_ev-1.993
PM7_Energy_Gap_ev3.405
PM7_Global_Hardness_ev1.7025
PM7_Global_Softness_ev0.5873715124816447
PM7_Chemical_Potential_ev3.6955
PM7_Electronigativity_ev-3.6955
PM7_Back_Donation_Energy_ev-0.425625
PM7_Electrophilicity_ev4.010784214390602
OPENEYE_Name[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-decoxy-5-hydroxy-3-[[(~{Z})-3-hydroxytetradec-2-enoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-[(3~{R})-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(~{Z})-octadec-11-enoyl]amino]-5-phosphonatooxy-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] phosphate
SMILESC(=CCCCCCCCCCC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OP(=O)([O-])[O-])NC(=O)C=C(CCCCCCCCCCC)O)OCCCCCCCCCC)O)COC)OP(=O)([O-])[O-])OCCC(CCCCCCC)OC)CCCCCC
Canonical_SMILESCCCCCCCCCCO[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=CCCCCCC)OCC[C@@H](CCCCCCC)OC)OP(=O)(O)O)O[C@@H]([C@@H]1NC(=O)/C=C(/CCCCCCCCCCC)O)OP(=O)(O)O
InChI1/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,50,54-56,59-66,69,72H,7-24,27-49,51-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/p-4/fC66H122N2O19P2/h67-68H/q-4
InChI_3D1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,50,54-56,59-66,69,72H,7-24,27-49,51-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-,53-50-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1
AuxInfo1/1/N:16,17,18,19,20,21,29,30,31,32,37,38,39,40,41,45,46,47,33,51,52,22,55,56,1,2,23,34,42,48,54,53,49,50,57,58,43,44,59,35,60,36,61,25,62,26,63,64,65,24,28,27,3,66,12,13,5,4,7,6,10,11,9,8,14,15,68,67,69,71,70,76,72,77,78,73,79,80,86,87,81,82,84,74,75,83,85,88,89/E:(73,74,75)(76,77,78)/F:m/E:m/rA:211cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOO-O-O-O-OOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s6;s7;s9;s8;s10;s11;s6;s7;;;;;;;s1;s2;w3s4;s3;s5;s12;s13;s16;s17;s18;s19;s22;s23;s25;s26;s29;s30;s31;s32;s33s37;s34;s35;s36;s38;s39;s40;s42;s43;s44;s45;s46;s48s50;s49;s51s54;s52;s56;s47;s57;s58;s59;s60;;s61;s63;s62s63;s4s7;s5s6;s3;d4;d5;;;s12s15;s13s14;s10;;;;;s9s64;s8s65;s11;s14s27;s15;s20s28;s21s66;d72s77s78s83;d73s79s80s85;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;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;s65;s66;s67;s68;s69;s76;/rC:-5.2051,-11.492,0;-5.8493,-10.7272,0;-9.2526,1.2855,0;-7.9345,2.4092,0;-2.4473,-1.3237,0;-.8675,.4975,0;-5.5648,1.9656,0;;-5.556,.9656,0;-4.6884,.4682,0;.8675,.4975,0;-3.8209,.9759,0;.8675,1.5027,0;-.8675,1.5027,0;-4.6972,2.4734,0;-.8435,-14.1334,0;-12.0496,10.9383,0;-9.2672,-9.3894,0;7.544,-9.0083,0;2.1639,5.0215,0;4.5831,-2.3576,0;-5.5453,-12.4323,0;-5.5091,-9.7868,0;-8.918,2.2279,0;-10.236,1.1042,0;-2.7875,-2.264,0;-2.8364,1.1515,0;1.4725,3.1448,0;-1.7839,-13.7932,0;-11.8683,9.9549,0;-8.9298,-8.4481,0;6.902,-8.2417,0;-4.6049,-12.7725,0;-5.1689,-8.8465,0;-10.4174,2.0876,0;-3.1277,-3.2044,0;-2.7242,-13.453,0;-11.6869,8.9715,0;-8.5924,-7.5067,0;6.2599,-7.475,0;-3.6646,-13.1127,0;-4.8287,-7.9061,0;-10.5987,3.071,0;-3.4679,-4.1447,0;-11.5055,7.9881,0;-8.255,-6.5653,0;5.6179,-6.7083,0;-4.4885,-6.9658,0;-10.7801,4.0544,0;-3.8081,-5.0851,0;-11.3242,7.0047,0;-7.9176,-5.6239,0;-4.1483,-6.0254,0;-10.9615,5.0378,0;-11.1428,6.0213,0;-7.5803,-4.6826,0;-7.2429,-3.7412,0;4.9759,-5.9417,0;-6.9055,-2.7998,0;4.3338,-5.175,0;-6.5681,-1.8585,0;3.6918,-4.4083,0;2.4077,-2.875,0;-6.2307,-.9171,0;1.7656,-2.1083,0;3.0497,-3.6417,0;-7.2858,1.6482,0;-1.4629,-1.1481,0;-8.6038,.5245,0;-7.5999,3.3516,0;-3.0916,-.5589,0;4.5612,1.1451,0;-2.7916,4.7903,0;-3.8209,1.9811,0;0,2.0104,0;-4.0419,-.2946,0;3.7489,-.0126,0;3.4035,1.9574,0;-2.6545,3.3828,0;-4.1991,4.6532,0;-5.8934,.0243,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.852,1.3271,0;-4.062,3.2457,0;1.8182,4.0831,0;3.8164,-2.9996,0;3.5762,.9724,0;-3.4268,4.018,0;-4.7128,-11.4042,0;-6.3416,-10.815,0;-1.36,.5838,0;-5.739,2.4343,0;-.321,-.3833,0;-6.049,1.0491,0;-5.0083,.0839,0;1.0376,.0273,0;-3.648,.5068,0;1.3597,1.4149,0;-1.0404,1.9719,0;-5.0216,2.8538,0;-1.0136,-14.6035,0;-.6734,-13.6632,0;-.3733,-14.3035,0;-11.5579,11.029,0;-12.5413,10.8477,0;-12.1403,11.43,0;-9.7379,-9.2207,0;-8.7965,-9.5581,0;-9.4359,-9.8601,0;7.1607,-9.3293,0;7.9274,-8.6873,0;7.8651,-9.3917,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;4.9041,-2.7409,0;4.262,-1.9742,0;4.9664,-2.0365,0;-5.7154,-12.9025,0;-6.0154,-12.2622,0;-5.039,-9.9569,0;-5.9793,-9.6167,0;-9.2423,2.6084,0;-10.7277,1.0135,0;-10.1453,.6125,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9242,1.6438,0;-2.7486,.6593,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6138,-13.323,0;-1.954,-14.2633,0;-12.36,9.8642,0;-11.3766,10.0456,0;-8.4591,-8.6167,0;-9.4005,-8.2794,0;7.2853,-7.9206,0;6.5187,-8.5627,0;-4.775,-13.2427,0;-4.4348,-12.3024,0;-4.6988,-9.0166,0;-5.6391,-8.6764,0;-9.9257,2.1783,0;-10.9091,1.9969,0;-3.5979,-3.0343,0;-2.6575,-3.3745,0;-2.5541,-12.9828,0;-2.8943,-13.9231,0;-12.1786,8.8808,0;-11.1952,9.0622,0;-8.1217,-7.6754,0;-9.0631,-7.338,0;6.6433,-7.154,0;5.8766,-7.796,0;-3.8347,-13.5829,0;-3.4945,-12.6426,0;-4.3586,-8.0762,0;-5.2989,-7.736,0;-10.107,3.1617,0;-11.0905,2.9803,0;-3.9381,-3.9746,0;-2.9977,-4.3148,0;-11.9973,7.8974,0;-11.0138,8.0788,0;-7.7843,-6.734,0;-8.7257,-6.3966,0;6.0012,-6.3873,0;5.2346,-7.0294,0;-4.0184,-7.1359,0;-4.9587,-6.7957,0;-10.2884,4.1451,0;-11.2718,3.9637,0;-4.2783,-4.915,0;-3.338,-5.2552,0;-11.8159,6.914,0;-10.8325,7.0953,0;-7.447,-5.7926,0;-8.3883,-5.4553,0;-3.6782,-6.1955,0;-4.6185,-5.8553,0;-10.4698,5.1285,0;-11.4532,4.9472,0;-11.6345,5.9306,0;-10.6511,6.1119,0;-7.1096,-4.8513,0;-8.051,-4.5139,0;-6.7722,-3.9099,0;-7.7136,-3.5725,0;5.3592,-5.6206,0;4.5925,-6.2627,0;-6.4348,-2.9685,0;-7.3762,-2.6312,0;4.7171,-4.854,0;3.9505,-5.496,0;-6.0974,-2.0272,0;-7.0388,-1.6898,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.0243,-3.196,0;2.791,-2.554,0;-5.7601,-1.0858,0;-6.7014,-.7484,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.6664,-3.9627,0;-7.4531,1.1771,0;-1.1407,-1.5305,0;-8.7712,.0534,0;-4.2106,-.7653,0;
DuplicatesDB04933_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04933_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04933_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04933_t1.sdf