CompChem-Database: details for selected entry

DB04933_t0 (5276)

FormulaC66H126N2O19P2
MW1313.67
InChIKeyBPSMYQFMCXXNPC-YYJKDSDYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms215
Number_Heavy_Atoms89
Number_Rings2
Number_Bonds216
Rotat_Bonds66
Unbranched_Chain17
Chiral_Centers11
ONatoms21
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors13
Lipinski_HB_Donors7
Lipinski_HB_Acceptors21
Lipinski_Violations4
XLogP30
XLogP15.49
logP14.393
PSA313.25
MR353.778
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1136.35362
PM7_Total_Energy_ev-16152.17497
PM7_Electronic_Energy_ev-265669.07902
PM7_Dipole_Debye5.66224
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.352
PM7_LUMO_Energy_ev-0.368
PM7_COSMO_Area_square_ang1279.24
PM7_COSMO_Volue_cubic_ang1750
PM7_Electron_Affinity_ev0.368
PM7_Ionization_Energy_ev9.352
PM7_Energy_Gap_ev8.984
PM7_Global_Hardness_ev4.492
PM7_Global_Softness_ev0.2226179875333927
PM7_Chemical_Potential_ev-4.86
PM7_Electronigativity_ev4.86
PM7_Back_Donation_Energy_ev-1.123
PM7_Electrophilicity_ev2.629073909171861
OPENEYE_Name[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-decoxy-5-hydroxy-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-phosphonooxy-tetrahydropyran-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)tetrahydropyran-2-yl] dihydrogen phosphate
SMILESC(=CCCCCCCCCCC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OP(=O)(O)O)NC(=O)CC(=O)CCCCCCCCCCC)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)CC(=O)CCCCCCCCCCC)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/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/f/h67-68,73-74,76-77H
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/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/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:16,17,18,19,20,21,29,30,31,32,37,38,39,40,41,45,46,47,33,51,52,22,55,56,1,2,23,34,42,48,54,53,49,50,57,58,43,44,59,35,60,36,61,25,62,26,63,64,65,24,28,27,3,66,12,13,5,4,7,6,10,11,9,8,14,15,68,67,69,71,70,76,77,78,72,79,80,73,86,87,81,82,84,74,75,83,85,88,89/E:(73,74)(76,77)/rA:215cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s6;s7;s9;s8;s10;s11;s6;s7;;;;;;;s1;s2;s3s4;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;d3;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;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;s76;s77;s78;s79;s80;/rC:-5.2051,-11.492,0;-5.8493,-10.7272,0;-3.7993,10.5871,0;-3.0969,8.7146,0;-2.4473,-1.3237,0;-.8675,.4975,0;-1.4958,6.9121,0;;-2.4787,6.7278,0;-2.8161,5.7864,0;.8675,.4975,0;-2.1639,5.0215,0;.8675,1.5027,0;-.8675,1.5027,0;-.8437,6.1471,0;-.8435,-14.1334,0;-14.6504,12.391,0;-14.064,8.6883,0;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;-3.4481,9.6509,0;-4.7858,10.7511,0;-2.7875,-2.264,0;-1.5589,3.3794,0;1.4725,3.1448,0;-1.7839,-13.7932,0;-13.664,12.227,0;-13.0781,8.5214,0;6.902,-8.2417,0;-4.6049,-12.7725,0;-5.1689,-8.8465,0;-5.7723,10.9151,0;-3.1277,-3.2044,0;-2.7242,-13.453,0;-12.6775,12.063,0;-12.0921,8.3546,0;6.2599,-7.475,0;-3.6646,-13.1127,0;-4.8287,-7.9061,0;-6.7587,11.0791,0;-3.4679,-4.1447,0;-11.691,11.899,0;-11.1061,8.1877,0;5.6179,-6.7083,0;-4.4885,-6.9658,0;-7.7452,11.2431,0;-3.8081,-5.0851,0;-10.7046,11.735,0;-10.1201,8.0209,0;-4.1483,-6.0254,0;-8.7317,11.4071,0;-9.7181,11.5711,0;-9.1341,7.854,0;-8.1481,7.6872,0;4.9759,-5.9417,0;-7.1622,7.5203,0;4.3338,-5.175,0;-6.1762,7.3535,0;3.6918,-4.4083,0;2.4077,-2.875,0;-5.1902,7.1866,0;1.7656,-2.1083,0;3.0497,-3.6417,0;-2.1105,8.5506,0;-1.4629,-1.1481,0;-3.1641,11.3595,0;-3.7322,7.9422,0;-3.0916,-.5589,0;4.5612,1.1451,0;1.5384,9.0434,0;-1.1744,5.198,0;0,2.0104,0;-3.9317,4.4381,0;3.4035,1.9574,0;3.7489,-.0126,0;.1309,8.9063,0;1.6755,7.6358,0;-4.2042,7.0198,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.2132,2.441,0;.268,7.4987,0;1.8182,4.0831,0;3.8164,-2.9996,0;3.5762,.9724,0;.9032,8.271,0;-4.7128,-11.4042,0;-6.3416,-10.815,0;-1.36,.5838,0;-1.065,7.1659,0;-.321,-.3833,0;-2.4832,7.2278,0;-3.2506,6.0338,0;1.0376,.0273,0;-2.5955,4.7689,0;1.3597,1.4149,0;-1.3597,1.4149,0;-.4077,5.9023,0;-1.0136,-14.6035,0;-.6734,-13.6632,0;-.3733,-14.3035,0;-14.7324,11.8978,0;-14.5684,12.8842,0;-15.1437,12.473,0;-13.9806,9.1813,0;-14.1475,8.1953,0;-14.557,8.7717,0;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;-2.98,9.8265,0;-3.9163,9.4752,0;-4.8678,10.2579,0;-4.7038,11.2444,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-1.0898,3.5522,0;-2.0281,3.2065,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6138,-13.323,0;-1.954,-14.2633,0;-13.582,12.7202,0;-13.746,11.7338,0;-13.1615,8.0284,0;-12.9946,9.0144,0;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;-5.8543,10.4219,0;-5.6903,11.4083,0;-3.5979,-3.0343,0;-2.6575,-3.3745,0;-2.5541,-12.9828,0;-2.8943,-13.9231,0;-12.5955,12.5563,0;-12.7595,11.5698,0;-12.1755,7.8616,0;-12.0086,8.8476,0;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;-6.8407,10.5859,0;-6.6767,11.5723,0;-3.9381,-3.9746,0;-2.9977,-4.3148,0;-11.6091,12.3923,0;-11.773,11.4058,0;-11.1895,7.6947,0;-11.0227,8.6807,0;6.0012,-6.3873,0;5.2346,-7.0294,0;-4.0184,-7.1359,0;-4.9587,-6.7957,0;-7.8272,10.7499,0;-7.6632,11.7363,0;-4.2783,-4.915,0;-3.338,-5.2552,0;-10.6226,12.2283,0;-10.7866,11.2418,0;-10.2035,7.5279,0;-10.0367,8.5139,0;-3.6782,-6.1955,0;-4.6185,-5.8553,0;-8.8137,10.9138,0;-8.6497,11.9003,0;-9.6361,12.0643,0;-9.8001,11.0778,0;-9.2175,7.361,0;-9.0507,8.347,0;-8.2316,7.1942,0;-8.0647,8.1802,0;5.3592,-5.6206,0;4.5925,-6.2627,0;-7.2456,7.0273,0;-7.0787,8.0133,0;4.7171,-4.854,0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DuplicatesDB04933_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04933_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04933_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04933_t0.sdf