CompChem-Database: details for selected entry

DB02574_s0_p0_t1 (2853)

FormulaC51H82N11O22
MW1201.27
InChIKeyRJLCAAJYVGPDFG-AYDBKHMRNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms166
Number_Heavy_Atoms84
Number_Rings6
Number_Bonds171
Rotat_Bonds42
Unbranched_Chain4
Chiral_Centers10
ONatoms33
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors17
OpenEye_HB_Acceptors20
Lipinski_HB_Donors15
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-3.74
logP-2.3313
PSA468.26
MR311.116
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-206.37708
PM7_Total_Energy_ev-15886.60964
PM7_Electronic_Energy_ev-243607.91702
PM7_Dipole_Debye67.14921
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.767
PM7_LUMO_Energy_ev-6.834
PM7_COSMO_Area_square_ang984.55
PM7_COSMO_Volue_cubic_ang1445.66
PM7_Electron_Affinity_ev6.834
PM7_Ionization_Energy_ev13.767
PM7_Energy_Gap_ev6.933
PM7_Global_Hardness_ev3.4665
PM7_Global_Softness_ev0.28847540747151307
PM7_Chemical_Potential_ev-10.3005
PM7_Electronigativity_ev10.3005
PM7_Back_Donation_Energy_ev-0.866625
PM7_Electrophilicity_ev15.303663673734315
OPENEYE_Name[2-[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-ium-1-yl]propylcarbamoyloxy]-1-[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-ium-1-yl]propylcarbamoyloxymethyl]ethyl]ammonium
SMILESc1c(cc(cc1N(=O)=O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CC[NH+](CC3)CCCNC(=O)OCC(COC(=O)NCCC[NH+]4CCN(CC4)CCCNC(=O)c5cc(cc(c5)OC6C(C(C(C(O6)CO)O)O)O)N(=O)=O)[NH3+]
Canonical_SMILESOC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)C(=O)NCCCN2CC[N@H+](CC2)CCCNC(=O)OC[C@@H](COC(=O)NCCC[N@@H+]2CCN(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)[NH3+])[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)/p+3/fC51H82N11O22/h52-56,59-60H/q+3
InChI_3D1S/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)/p+3/t33-,38-,39-,40-,41+,42+,43+,44+,45-,48-,49+/m1/s1
AuxInfo1/1/N:37,38,39,40,43,44,45,46,41,42,47,48,17,18,19,20,21,22,23,24,1,2,3,4,5,6,35,36,49,50,7,8,51,9,10,11,12,31,32,27,28,25,26,29,30,13,14,33,34,15,16,62,54,55,56,57,52,53,60,61,58,59,79,80,75,76,73,74,77,78,63,64,65,66,67,68,69,70,83,84,81,82,71,72/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:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+N+OOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;s40;s39;s40;;;s49s50;s17s18s41;s19s20s42;s13s43;s14s44;s15s45;s16s46;s9;s10;s21s22s47;s23s24s48;s51;d13;d14;d15;d16;d58;d58;d59;d59;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;s54;s55;s56;s57;s60;s61;s62;s62;s62;s73;s74;s75;s76;s77;s78;s79;s80;/rC:.8681,-6.4989,0;-4.501,23.9614,0;2.6032,-6.5015,0;-6.2362,23.964,0;1.7335,-8.0028,0;-5.3665,25.4653,0;1.7334,-5.9976,0;-5.3664,23.4602,0;.8637,-7.4989,0;-4.4967,24.9614,0;2.6077,-7.5066,0;-6.2406,24.9692,0;1.7334,-4.9976,0;-5.3664,22.4602,0;-1.8526,6.0858,0;-1.7803,11.3768,0;;1.7348,0,0;-3.633,17.4626,0;-5.3678,17.4626,0;0,1.0051,0;1.7348,1.0051,0;-3.633,16.4575,0;-5.3678,16.4575,0;5.9687,-6.9116,0;-9.6017,24.3741,0;6.3158,-7.8494,0;-9.9488,25.312,0;4.984,-6.7375,0;-8.6169,24.2,0;5.6716,-8.621,0;-9.3045,26.0836,0;4.3397,-7.5091,0;-7.9727,24.9717,0;5.0836,-10.2693,0;-8.7166,27.7319,0;.8674,-2.4976,0;-4.5004,19.9602,0;-.9043,3.6158,0;-2.7286,13.8467,0;.8674,-1.4976,0;-4.5004,18.9602,0;.8674,-3.4976,0;-4.5004,20.9602,0;-1.5486,4.3806,0;-2.0844,13.0819,0;-.2601,2.851,0;-3.3729,14.6115,0;-2.1567,7.7909,0;-1.4763,9.6716,0;-1.8165,8.7313,0;.8674,-.4976,0;-4.5004,17.9602,0;.8674,-4.4976,0;-4.5004,21.9602,0;-2.1928,5.1454,0;-1.4401,12.3171,0;-.0037,-7.9964,0;-3.6292,25.4589,0;.8674,1.5126,0;-4.5004,15.95,0;-2.7568,9.0715,0;2.5994,-4.4976,0;-6.2324,21.9602,0;-.8682,6.2613,0;-2.7648,11.2012,0;-.0066,-8.9964,0;-.8683,-7.4939,0;-3.6263,26.4589,0;-2.7647,24.9564,0;4.6803,-8.4548,0;-8.3132,25.9174,0;5.9661,-5.1616,0;-9.599,22.6241,0;7.8275,-6.9677,0;-11.4604,24.4303,0;4.1172,-6.2388,0;-7.7501,23.7013,0;4.7476,-11.2112,0;-8.3806,28.6737,0;3.473,-8.0079,0;-7.1059,25.4704,0;-2.4969,6.8506,0;-1.1361,10.612,0;.4354,-6.2482,0;-4.0684,23.7108,0;3.0359,-6.2508,0;-6.6688,23.7134,0;1.7313,-8.5028,0;-5.3643,25.9653,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-3.4628,17.9327,0;-3.1405,17.3762,0;-5.8602,17.3762,0;-5.5379,17.9327,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.1407,16.5452,0;-3.4601,15.9883,0;-5.5406,15.9883,0;-5.86,16.5452,0;6.4608,-6.823,0;-10.0938,24.2856,0;6.6385,-8.2313,0;-10.2715,25.6939,0;5.1547,-6.2675,0;-8.7877,23.7301,0;6.1057,-8.8691,0;-9.7387,26.3317,0;4.0182,-7.1263,0;-7.6511,24.5888,0;5.5546,-10.4373,0;4.6127,-10.1013,0;-9.1875,27.8999,0;-8.2456,27.5639,0;1.3674,-2.4976,0;.3674,-2.4976,0;-5.0004,19.9602,0;-4.0004,19.9602,0;-1.2867,3.2937,0;-.5219,3.9379,0;-3.111,13.5246,0;-2.3462,14.1689,0;.3674,-1.4976,0;1.3674,-1.4976,0;-4.0004,18.9602,0;-5.0004,18.9602,0;1.3674,-3.4976,0;.3674,-3.4976,0;-5.0004,20.9602,0;-4.0004,20.9602,0;-1.931,4.0585,0;-1.1662,4.7027,0;-1.702,13.4041,0;-2.4668,12.7598,0;-.6425,2.5289,0;.1223,3.1731,0;-3.7553,14.2894,0;-2.9905,14.9337,0;-1.6865,7.6208,0;-2.6269,7.961,0;-1.9464,9.8417,0;-1.0061,9.5015,0;-1.3463,8.5612,0;.4344,-4.7476,0;-4.0673,22.2102,0;-2.6851,5.0577,0;-.9479,12.4049,0;1.1895,1.895,0;-4.8225,15.5676,0;-2.9269,8.6013,0;-2.5867,9.5417,0;-3.227,9.2416,0;6.3987,-4.9109,0;-10.0317,22.3734,0;8.2616,-7.2158,0;-11.8945,24.6784,0;4.1164,-5.7388,0;-7.7494,23.2013,0;5.0715,-11.5921,0;-8.7044,29.0547,0;
DuplicatesDB02574_s0_p0_t1;DB02574_s0_p7_t0;DB02574_s0_p7_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02574_s0_p0_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02574_s0_p0_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02574_s0_p0_t1.sdf