CompChem-Database: details for selected entry

DB03341 (3624)

FormulaC33H47BrN9O17P3S
MW1046.67
InChIKeyBBDVCGJBELWXIQ-SWENREMDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms111
Number_Heavy_Atoms64
Number_Rings5
Number_Bonds115
Rotat_Bonds33
Unbranched_Chain5
Chiral_Centers5
ONatoms26
HB_Donor11
HB_Acceptor15
OpenEye_HB_Donors12
OpenEye_HB_Acceptors12
Lipinski_HB_Donors11
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-0.71
logP2.4947
PSA446.18
MR228.975
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-846.07185
PM7_Total_Energy_ev-12318.70496
PM7_Electronic_Energy_ev-167308.21462
PM7_Dipole_Debye9.58963
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.782
PM7_LUMO_Energy_ev-1.456
PM7_COSMO_Area_square_ang656.18
PM7_COSMO_Volue_cubic_ang1098.84
PM7_Electron_Affinity_ev1.456
PM7_Ionization_Energy_ev8.782
PM7_Energy_Gap_ev7.326
PM7_Global_Hardness_ev3.663
PM7_Global_Softness_ev0.273000273000273
PM7_Chemical_Potential_ev-5.119
PM7_Electronigativity_ev5.119
PM7_Back_Donation_Energy_ev-0.91575
PM7_Electrophilicity_ev3.576871553371553
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~{R})-4-[[3-[2-[2-[2-(5-bromo-1~{H}-indol-3-yl)ethylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
SMILESc1cc(cc2c1[nH]cc2CCNC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O)Br
Canonical_SMILESO=C(NCCSCC(=O)NCCc1c[nH]c2c1cc(Br)cc2)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/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/f/h36-38,49-50,52,54H,35H2
InChI_3D1S/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1
AuxInfo1/1/N:21,22,2,1,23,24,27,28,29,31,3,4,26,25,30,5,6,8,11,7,10,19,14,15,9,18,17,32,13,12,16,20,33,64,39,41,40,42,37,35,34,36,38,43,44,50,51,45,46,52,53,47,54,48,55,57,58,49,56,59,60,61,62,63/E:(1,2)(49,50,51)(52,53)(54,55)/F:21,22,2,1,23,24,27,28,29,31,3,4,26,25,30,5,6,8,11,7,10,19,14,15,9,18,17,32,13,12,16,20,33,64,39,41,40,42,37,35,34,36,38,43,44,50,51,45,52,53,46,54,47,55,48,57,58,49,56,59,60,61,62,63/E:(1,2)(49,50)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOOOOOPPPSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s7;;s1d7;s2d3;d9;s9;;;;;s17;s17;s18;;;s8;s14;s15;s19;s23;s24;;;s29;s16;s21s22s30s32;d5s12;s5d13;d6s9;s4s10;s6s12s20;s13;s14s29;s15s27;s16s28;d14;d15;d16;;;;s19s20;s18;s32;;;;;s17;s26;s30;;d46s52s53s56;d47s54s57s59;d48s55s58s59;s25s31;s11;s1;s2;s3;s4;s5;s6;s17;s18;s19;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;s37;s39;s39;s40;s41;s42;s50;s51;s52;s53;s54;s55;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;-13.865,-7.702,0;-14.366,-10.988,0;1.736,-.0012,0;2.6938,-.3125,0;-14.8701,-9.4383,0;1.736,1.0058,0;;-13.863,-9.438,0;-15.3783,-8.5705,0;-2.6083,-3.6121,0;2.9515,-3.9088,0;-6.2119,-3.7314,0;-10.9872,-10.5339,0;-11.7319,-11.2035,0;-11.3957,-9.6212,0;-12.6002,-10.7043,0;-5.285,-6.5846,0;-4.6429,-5.3245,0;3.0028,-1.2636,0;-3.5864,-3.4042,0;1.9734,-3.7009,0;-9.7314,-9.0805,0;3.3117,-2.2146,0;-4.5646,-3.1962,0;-.961,-3.077,0;-6.545,-5.9425,0;.0171,-3.2849,0;-5.9029,-4.6824,0;-5.5939,-5.6335,0;-13.3667,-8.5698,0;-14.8708,-7.7023,0;-15.1808,-10.3963,0;2.6938,1.3169,0;-13.5514,-10.3957,0;-16.3783,-8.5709,0;-1.9391,-2.869,0;3.6207,-3.1657,0;-5.5427,-2.9883,0;-2.2993,-4.5632,0;3.2605,-4.8599,0;-7.19,-3.5234,0;-8.7824,-13.5672,0;-7.5203,-9.4136,0;-8.7561,-5.6094,0;-12.3911,-9.7217,0;-12.7592,-12.6203,0;-6.854,-4.9914,0;-8.5614,-12.1704,0;-10.1792,-13.3463,0;-6.8782,-8.1536,0;-9.3982,-6.8694,0;-9.9583,-11.9494,0;-8.7803,-8.7715,0;-7.4961,-6.2515,0;-8.1382,-7.5115,0;-9.3703,-12.7583,0;-7.8292,-8.4626,0;-8.4472,-6.5604,0;.9953,-3.4929,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-13.6145,-7.2692,0;-14.3658,-11.488,0;-10.5545,-10.2834,0;-11.3603,-11.5381,0;-11.4987,-9.1319,0;-12.8031,-11.1613,0;-5.7605,-6.7391,0;-4.8094,-6.4301,0;-5.1305,-7.0601,0;-4.4884,-5.8001,0;-4.7974,-4.849,0;-4.1673,-5.1701,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.6904,-3.8933,0;-3.4825,-2.9151,0;1.8694,-4.1899,0;2.0774,-3.2118,0;-9.5769,-9.5561,0;-9.8859,-8.605,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-4.6686,-3.6853,0;-4.4606,-2.7072,0;-1.065,-3.5661,0;-.857,-2.5879,0;-6.6995,-5.467,0;-6.3905,-6.418,0;.1211,-2.7959,0;-.0868,-3.774,0;-5.4274,-4.528,0;2.8483,1.7924,0;-16.6285,-8.138,0;-16.6282,-9.004,0;-2.0936,-2.3935,0;4.1098,-3.2697,0;-5.6972,-2.5127,0;-12.5554,-13.0769,0;-7.2255,-4.6568,0;-8.1046,-12.3736,0;-10.636,-13.143,0;-6.5066,-8.4882,0;-9.7698,-6.5348,0;
DuplicatesDB03341
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03341.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03341.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03341.sdf