CompChem-Database: details for selected entry

DB01777 (2009)

FormulaC36H54N9O17P3S
MW1009.85
InChIKeyRFOXOYXMKJPZDH-QPJDZRQUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms66
Number_Rings5
Number_Bonds124
Rotat_Bonds36
Unbranched_Chain8
Chiral_Centers5
ONatoms26
HB_Donor11
HB_Acceptor15
OpenEye_HB_Donors12
OpenEye_HB_Acceptors12
Lipinski_HB_Donors11
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-0.43
logP2.9025
PSA446.18
MR235.696
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-866.28316
PM7_Total_Energy_ev-12559.63772
PM7_Electronic_Energy_ev-178310.14218
PM7_Dipole_Debye3.64764
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.82
PM7_LUMO_Energy_ev-1.605
PM7_COSMO_Area_square_ang690.36
PM7_COSMO_Volue_cubic_ang1142.29
PM7_Electron_Affinity_ev1.605
PM7_Ionization_Energy_ev7.82
PM7_Energy_Gap_ev6.215
PM7_Global_Hardness_ev3.1075
PM7_Global_Softness_ev0.32180209171359614
PM7_Chemical_Potential_ev-4.7125
PM7_Electronigativity_ev4.7125
PM7_Back_Donation_Energy_ev-0.776875
PM7_Electrophilicity_ev3.573235116653258
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})-3-hydroxy-4-[[3-[2-[5-[2-(1~{H}-indol-3-yl)ethylamino]-5-oxo-pentyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
SMILESc1ccc2c(c1)c(c[nH]2)CCNC(=O)CCCCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)O
Canonical_SMILESO=C(NCCSCCCCC(=O)NCCc1c[nH]c2c1cccc2)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/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,41,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/f/h38-40,51-52,54,56H,37H2
InChI_3D1S/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,41,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29-,30-,31+,35-/m1/s1
AuxInfo1/1/N:21,22,1,2,27,28,3,4,24,23,25,29,30,31,33,34,5,26,32,6,7,9,8,11,19,14,15,10,18,17,35,13,12,16,20,36,42,43,44,45,40,38,37,39,41,46,47,53,54,48,49,55,56,50,57,51,58,60,61,52,59,62,63,64,65,66/E:(1,2)(51,52,53)(54,55)(56,57)/F:21,22,1,2,27,28,3,4,24,23,25,29,30,31,33,34,5,26,32,6,7,9,8,11,19,14,15,10,18,17,35,13,12,16,20,36,42,43,44,45,40,38,37,39,41,46,47,53,54,48,55,56,49,57,50,58,51,60,61,52,59,62,63,64,65,66/E:(1,2)(51,52)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOOOOOPPPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;;d4s8;d10;s10;;;;;s17;s17;s18;;;s9;s14;s15;s19;s24;s27;s23;s25;;;s28;s31;s16;s21s22s32s35;d6s12;s6d13;d7s10;s5s11;s7s12s20;s13;s14s29;s15s31;s16s30;d14;d15;d16;;;;s19s20;s18;s35;;;;;s17;s26;s32;;d49s55s56s59;d50s57s60s62;d51s58s61s62;s33s34;s1;s2;s3;s4;s5;s6;s7;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;s32;s33;s33;s34;s34;s35;s40;s42;s42;s43;s44;s45;s53;s54;s55;s56;s57;s58;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;13.5373,-14.5716,0;15.8739,-16.9358,0;1.736,-.0012,0;2.6938,-.3125,0;15.3711,-15.3857,0;1.736,1.0058,0;14.556,-15.9773,0;15.2722,-14.3849,0;2.9515,-3.9088,0;4.7541,-12.2605,0;5.0119,-15.8568,0;12.8734,-18.5541,0;13.8694,-18.6582,0;12.6675,-17.5756,0;14.2785,-17.744,0;5.9388,-18.7101,0;4.6788,-18.068,0;3.0028,-1.2636,0;3.2605,-4.8599,0;5.0631,-13.2116,0;11.0031,-18.1163,0;3.5695,-5.811,0;3.8785,-6.762,0;3.3117,-2.2146,0;5.3721,-14.1627,0;5.1143,-10.5663,0;6.5809,-17.45,0;4.1874,-7.7131,0;4.8054,-9.6153,0;5.3209,-16.8079,0;5.6298,-17.759,0;13.6443,-15.5665,0;14.3513,-13.9808,0;16.1854,-15.9782,0;2.6938,1.3169,0;14.8667,-16.9353,0;16.0815,-13.7975,0;3.6207,-3.1657,0;5.4233,-11.5174,0;5.6811,-15.1137,0;1.9734,-3.7009,0;3.776,-12.0526,0;4.0337,-15.6489,0;12.8722,-22.3041,0;9.41,-19.6853,0;8.1741,-15.881,0;13.5319,-17.0719,0;15.5332,-19.2008,0;4.3698,-17.1169,0;11.8725,-21.3038,0;13.8725,-21.3044,0;8.1499,-19.0432,0;9.4341,-16.5231,0;12.8728,-20.3041,0;10.0521,-18.4252,0;7.532,-17.141,0;8.792,-17.7831,0;12.8725,-21.3041,0;9.101,-18.7342,0;8.483,-16.8321,0;4.4964,-8.6642,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;13.0804,-14.3687,0;16.1676,-17.3404,0;12.376,-18.6058,0;13.7654,-19.1473,0;12.4632,-17.1192,0;14.7112,-17.9945,0;5.4633,-18.8645,0;6.4143,-18.5556,0;6.0933,-19.1856,0;4.5243,-17.5924,0;4.8332,-18.5435,0;4.2032,-18.2224,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.785,-5.0144,0;3.736,-4.7054,0;4.5876,-13.3661,0;5.5386,-13.0571,0;11.1576,-18.5918,0;10.8486,-17.6407,0;3.0939,-5.9655,0;4.045,-5.6565,0;3.4029,-6.9165,0;4.354,-6.6076,0;2.8362,-2.3691,0;3.7873,-2.0602,0;4.8965,-14.3171,0;5.8476,-14.0082,0;4.6388,-10.7208,0;5.5899,-10.4118,0;6.4264,-16.9745,0;6.7354,-17.9256,0;3.7119,-7.8676,0;4.663,-7.5586,0;5.2809,-9.4608,0;4.3298,-9.7697,0;5.7964,-16.6534,0;2.8483,1.7924,0;16.0295,-13.3002,0;16.5382,-14.0011,0;4.1098,-3.2697,0;5.9124,-11.6214,0;6.1701,-15.2177,0;15.6367,-19.6899,0;3.9982,-16.7823,0;11.6223,-21.7367,0;14.1226,-20.8715,0;8.0459,-19.5323,0;9.5381,-16.034,0;
DuplicatesDB01777
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01777.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01777.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01777.sdf