CompChem-Database: details for selected entry

DB02574_s0_p0_t0 (2852)

FormulaC51H79N11O22
MW1198.25
InChIKeyRJLCAAJYVGPDFG-BCUINFHXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms84
Number_Rings6
Number_Bonds170
Rotat_Bonds42
Unbranched_Chain4
Chiral_Centers10
ONatoms33
HB_Donor13
HB_Acceptor16
OpenEye_HB_Donors14
OpenEye_HB_Acceptors23
Lipinski_HB_Donors13
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-6.96
logP-1.5598
PSA471.92
MR304.772
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-741.47002
PM7_Total_Energy_ev-15869.49039
PM7_Electronic_Energy_ev-264202.19934
PM7_Dipole_Debye9.06934
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.698
PM7_LUMO_Energy_ev-1.303
PM7_COSMO_Area_square_ang836.34
PM7_COSMO_Volue_cubic_ang1492.83
PM7_Electron_Affinity_ev1.303
PM7_Ionization_Energy_ev8.698
PM7_Energy_Gap_ev7.395
PM7_Global_Hardness_ev3.6975
PM7_Global_Softness_ev0.2704530087897228
PM7_Chemical_Potential_ev-5.0005
PM7_Electronigativity_ev5.0005
PM7_Back_Donation_Energy_ev-0.924375
PM7_Electrophilicity_ev3.3813387762001352
OPENEYE_Name[2-amino-3-[3-[4-[3-[[3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]amino]propyl]piperazin-1-yl]propylcarbamoyloxy]propyl] ~{N}-[3-[4-[3-[[3-nitro-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]amino]propyl]piperazin-1-yl]propyl]carbamate
SMILESc1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCNC(=O)OCC(COC(=O)NCCCN4CCN(CC4)CCCNC(=O)c5cc(cc(c5)OC6C(C(C(C(O6)CO)O)O)O)[N+](=O)[O-])N
Canonical_SMILESOC[C@H]1O[C@H](Oc2cc(cc(c2)[N](=O)O)C(=O)NCCCN2CCN(CC2)CCCNC(=O)OC[C@H](COC(=O)NCCCN2CCN(CC2)CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2)[N](=O)O)N)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/f/h53-56H
InChI_3D1S/C51H81N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)(H,75,76)(H,77,78)/t33-,38-,39-,40+,41-,42+,43+,44-,45+,48+,49-/m1/s1
AuxInfo1/1/N:37,38,39,40,45,46,47,48,41,42,43,44,17,18,19,20,21,22,23,24,1,2,3,4,5,6,35,36,49,50,7,8,51,9,10,11,12,31,32,27,28,25,26,29,30,13,14,33,34,15,16,56,57,58,59,60,52,53,54,55,61,62,79,80,75,76,73,74,77,78,65,66,67,68,63,69,64,70,83,84,81,82,71,72/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(50,51)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76,77,78)(79,80)(81,82)(83,84)/gE:(1,2)(3,4)/F:m/E:m/CRV:61.5,62.5/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+N+O-O-OOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s7;s8;;;;;;;s17;s18;s19;s20;;;s25;s26;s25;s26;s27;s28;s29;s30;s31;s32;;;;;s37;s38;s39;s40;s37;s38;s39;s40;;;s49s50;s17s18s41;s19s20s42;s21s22s43;s23s24s44;s51;s13s45;s14s46;s15s47;s16s48;s9;s10;s61;s62;d13;d14;d15;d16;d61;d62;s31s33;s32s34;s25;s26;s27;s28;s29;s30;s35;s36;s11s33;s12s34;s15s49;s16s50;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;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;s56;s56;s57;s58;s59;s60;s73;s74;s75;s76;s77;s78;s79;s80;/rC:.8681,-6.4989,0;6.0629,22.5241,0;2.6032,-6.5015,0;4.3277,22.5267,0;1.7335,-8.0028,0;5.1974,24.028,0;1.7334,-5.9976,0;5.1975,22.0228,0;.8637,-7.4989,0;6.0672,23.5241,0;2.6077,-7.5066,0;4.3233,23.5318,0;1.7334,-4.9976,0;5.1975,21.0228,0;1.7334,6.0126,0;5.1975,10.0126,0;;1.7348,0,0;6.931,16.0252,0;5.1962,16.0252,0;0,1.0051,0;1.7348,1.0051,0;6.931,15.0201,0;5.1962,15.0201,0;5.9687,-6.9116,0;.9622,22.9367,0;6.3158,-7.8494,0;.6151,23.8746,0;4.984,-6.7375,0;1.947,22.7627,0;5.6716,-8.621,0;1.2594,24.6462,0;4.3397,-7.5091,0;2.5912,23.5343,0;5.0836,-10.2693,0;1.8473,26.2945,0;.8674,-2.4976,0;6.0636,18.5228,0;.8674,3.5126,0;6.0636,12.5126,0;.8674,-1.4976,0;6.0636,17.5228,0;.8674,2.5126,0;6.0636,13.5126,0;.8674,-3.4976,0;6.0636,19.5228,0;.8674,4.5126,0;6.0636,11.5126,0;2.5995,7.5126,0;4.3315,8.5126,0;3.4655,8.0126,0;.8674,-.4976,0;6.0636,16.5228,0;.8674,1.5126,0;6.0636,14.5126,0;2.9655,8.8786,0;.8674,-4.4976,0;6.0636,20.5228,0;.8674,5.5126,0;6.0636,10.5126,0;-.0037,-7.9964,0;6.9347,24.0216,0;-.0066,-8.9964,0;6.9376,25.0216,0;2.5994,-4.4976,0;4.3315,20.5228,0;2.5995,5.5126,0;4.3315,10.5126,0;-.8683,-7.4939,0;7.7993,23.5191,0;4.6803,-8.4548,0;2.2507,24.48,0;5.9661,-5.1616,0;.9649,21.1867,0;7.8275,-6.9677,0;-.8965,22.9929,0;4.1172,-6.2388,0;2.8138,22.264,0;4.7476,-11.2112,0;2.1833,27.2364,0;3.473,-8.0079,0;3.458,24.0331,0;1.7334,7.0126,0;5.1975,9.0126,0;.4354,-6.2482,0;6.4955,22.2734,0;3.0359,-6.2508,0;3.8951,22.276,0;1.7313,-8.5028,0;5.1996,24.5279,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;7.1011,16.4954,0;7.4234,15.9388,0;4.7037,15.9388,0;5.026,16.4954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;7.4232,15.1079,0;7.1038,14.5509,0;5.0233,14.5509,0;4.7039,15.1079,0;6.4608,-6.823,0;.4701,22.8482,0;6.6385,-8.2313,0;.2924,24.2565,0;5.1547,-6.2675,0;1.7762,22.2927,0;6.1057,-8.8691,0;.8252,24.8943,0;4.0182,-7.1263,0;2.9128,23.1515,0;5.5546,-10.4373,0;4.6127,-10.1013,0;1.3764,26.4625,0;2.3183,26.1265,0;1.3674,-2.4976,0;.3674,-2.4976,0;5.5636,18.5228,0;6.5636,18.5228,0;.3674,3.5126,0;1.3674,3.5126,0;6.5636,12.5126,0;5.5636,12.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;6.5636,17.5228,0;5.5636,17.5228,0;1.3674,2.5126,0;.3674,2.5126,0;5.5636,13.5126,0;6.5636,13.5126,0;1.3674,-3.4976,0;.3674,-3.4976,0;5.5636,19.5228,0;6.5636,19.5228,0;.3674,4.5126,0;1.3674,4.5126,0;6.5636,11.5126,0;5.5636,11.5126,0;2.8495,7.0796,0;2.3495,7.9456,0;4.0815,8.9456,0;4.5815,8.0796,0;3.7155,7.5796,0;2.4655,8.8786,0;3.2155,9.3116,0;.4344,-4.7476,0;6.4966,20.7728,0;.4344,5.7626,0;6.4966,10.2626,0;6.3987,-4.9109,0;.5322,20.9361,0;8.2616,-7.2158,0;-1.3306,23.241,0;4.1164,-5.7388,0;2.8145,21.764,0;5.0715,-11.5921,0;1.8595,27.6173,0;
DuplicatesDB02574_s0_p0_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02574_s0_p0_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02574_s0_p0_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02574_s0_p0_t0.sdf