CompChem-Database: details for selected entry

DB02271 (2530)

FormulaC36H64N7O17P3S
MW991.92
InChIKeyJKWHUJMJVNMKEF-YEIRNECXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms64
Number_Rings3
Number_Bonds130
Rotat_Bonds41
Unbranched_Chain13
Chiral_Centers5
ONatoms24
HB_Donor9
HB_Acceptor15
OpenEye_HB_Donors10
OpenEye_HB_Acceptors12
Lipinski_HB_Donors9
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP3.01
logP4.7713
PSA418.36
MR235.006
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-922.59266
PM7_Total_Energy_ev-12322.60536
PM7_Electronic_Energy_ev-167920.79071
PM7_Dipole_Debye7.9946
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.884
PM7_LUMO_Energy_ev-1.505
PM7_COSMO_Area_square_ang774.69
PM7_COSMO_Volue_cubic_ang1178.69
PM7_Electron_Affinity_ev1.505
PM7_Ionization_Energy_ev8.884
PM7_Energy_Gap_ev7.379
PM7_Global_Hardness_ev3.6895
PM7_Global_Softness_ev0.2710394362379726
PM7_Chemical_Potential_ev-5.1945
PM7_Electronigativity_ev5.1945
PM7_Back_Donation_Energy_ev-0.922375
PM7_Electrophilicity_ev3.656705549532457
OPENEYE_Name[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3~{S})-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
SMILESc1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C)(C)C(C(=O)NCCC(=O)NCCSCC(=O)CCCCCCCCCCCCC)O)OP(=O)(O)O)O
Canonical_SMILESCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
InChI1/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/f/h38-39,49-50,52,54H,37H2
InChI_3D1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31-,35-/m1/s1
AuxInfo1/1/N:13,14,15,20,22,24,26,28,30,29,27,25,23,21,16,18,31,32,34,19,17,33,1,2,6,11,7,3,10,9,35,5,4,8,12,36,41,42,43,38,37,39,40,44,45,51,52,46,47,53,54,48,55,49,56,58,59,50,57,60,61,62,63,64/E:(2,3)(49,50,51)(52,53)(54,55)/F:13,14,15,20,22,24,26,28,30,29,27,25,23,21,16,18,31,32,34,19,17,33,1,2,6,11,7,3,10,9,35,5,4,8,12,36,41,42,43,38,37,39,40,44,45,51,52,46,53,54,47,55,48,56,49,58,59,50,57,60,61,62,63,64/E:(2,3)(49,50)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;s9;s9;s10;;;;s6;s6;s7;s11;s13;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s18;;;s32;s8;s14s15s33s35;d1s4;s1d5;d2s3;s2s4s12;s5;s7s32;s8s31;d6;d7;d8;;;;s11s12;s10;s35;;;;;s9;s19;s33;;d47s53s54s57;d48s55s58s60;d49s56s59s60;s17s34;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;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;s34;s35;s41;s41;s42;s43;s51;s52;s53;s54;s55;s56;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;18.225,2.4083,0;14.2895,-1.5303,0;11.5304,-3.8514,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;12.9435,14.287,0;9.7658,-6.2775,0;11.1627,-6.057,0;17.8187,3.322,0;17.6368,1.5995,0;13.7013,-2.339,0;5.1341,-4.1453,0;13.3497,13.3733,0;17.4124,4.2358,0;13.756,12.4595,0;17.0062,5.1495,0;14.1623,11.5458,0;16.5999,6.0633,0;14.5685,10.632,0;16.1936,6.977,0;14.9748,9.7183,0;15.7873,7.8908,0;15.3811,8.8045,0;13.1131,-3.1477,0;15.8722,-.8266,0;9.5453,-4.8806,0;16.4604,-.0179,0;10.9422,-4.6601,0;10.354,-5.4688,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;15.284,-1.6353,0;12.5249,-3.9564,0;19.2194,2.3032,0;13.8832,-.6165,0;11.1242,-2.9376,0;2.0605,-7.5488,0;6.1633,-6.1304,0;8.5161,-2.8955,0;3.0528,-2.3694,0;.4908,-3.7742,0;10.1335,-4.0719,0;3.3207,-6.9071,0;1.4187,-6.2886,0;7.5602,-5.9099,0;7.1192,-3.116,0;2.679,-5.6469,0;5.9428,-4.7335,0;8.7366,-4.2924,0;7.3397,-4.5129,0;2.3697,-6.5978,0;6.7515,-5.3217,0;7.9279,-3.7042,0;17.0486,.7908,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;13.4003,14.4902,0;12.4866,14.0839,0;12.7403,14.7439,0;9.3615,-5.9834,0;10.1702,-6.5716,0;9.4717,-6.6819,0;10.8686,-6.4614,0;11.4568,-5.6527,0;11.5671,-6.3511,0;18.2756,3.5251,0;17.3618,3.1189,0;17.2324,1.8936,0;18.0411,1.3054,0;13.2969,-2.0449,0;14.1057,-2.6331,0;4.84,-4.5496,0;5.4282,-3.7409,0;12.8929,13.1702,0;13.8066,13.5764,0;17.8693,4.4389,0;16.9555,4.0326,0;13.2991,12.2564,0;14.2129,12.6627,0;17.463,5.3526,0;16.5493,4.9464,0;13.7054,11.3427,0;14.6191,11.7489,0;17.0568,6.2664,0;16.143,5.8601,0;14.1117,10.4289,0;15.0254,10.8352,0;16.6505,7.1802,0;15.7367,6.7739,0;14.5179,9.5151,0;15.4317,9.9214,0;16.2442,8.0939,0;15.3305,7.6876,0;14.9242,8.6014,0;15.838,9.0077,0;12.7087,-2.8536,0;13.5175,-3.4418,0;15.4678,-.5325,0;16.2765,-1.1207,0;9.8394,-4.4763,0;9.2512,-5.285,0;16.8647,-.312,0;16.056,.2762,0;11.3466,-4.9542,0;-.433,1.25,0;.433,1.25,0;15.4871,-2.0922,0;12.728,-4.4133,0;.241,-4.2073,0;10.186,-3.5747,0;3.4245,-7.3962,0;1.3149,-5.7995,0;7.5077,-6.4071,0;7.1717,-2.6188,0;
DuplicatesDB02271
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02271.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02271.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02271.sdf