CompChem-Database: details for selected entry

DB11927_p7 (9650)

FormulaC47H64N12O11S2
MW1037.22
InChIKeyMVYUCRDXZXLFSB-HQNCZRRJNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms136
Number_Heavy_Atoms72
Number_Rings8
Number_Bonds143
Rotat_Bonds22
Unbranched_Chain3
Chiral_Centers0
ONatoms23
HB_Donor4
HB_Acceptor9
OpenEye_HB_Donors4
OpenEye_HB_Acceptors11
Lipinski_HB_Donors4
Lipinski_HB_Acceptors23
Lipinski_Violations2
XLogP30
XLogP4.41
logP5.4706
PSA281.53
MR286.103
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol43.22355
PM7_Total_Energy_ev-12455.61722
PM7_Electronic_Energy_ev-190925.38564
PM7_Dipole_Debye21.41148
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.357
PM7_LUMO_Energy_ev-6.159
PM7_COSMO_Area_square_ang787.12
PM7_COSMO_Volue_cubic_ang1202.92
PM7_Electron_Affinity_ev6.159
PM7_Ionization_Energy_ev12.357
PM7_Energy_Gap_ev6.198
PM7_Global_Hardness_ev3.099
PM7_Global_Softness_ev0.32268473701193934
PM7_Chemical_Potential_ev-9.258
PM7_Electronigativity_ev9.258
PM7_Back_Donation_Energy_ev-0.77475
PM7_Electrophilicity_ev13.828745401742498
OPENEYE_Namebis[2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6~{H}-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethyl] carbonate
SMILESc1cc(cc(c1OCC)c2nc3c(c(=O)[nH]2)n(nc3CCC)C)S(=O)(=O)N4CC[NH+](CC4)CCOC(=O)OCC[NH+]5CCN(CC5)S(=O)(=O)c6ccc(c(c6)c7nc8c(c(=O)[nH]7)n(nc8CCC)C)OCC
Canonical_SMILESCCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CC[NH+](CC1)CCOC(=O)OCC[NH+]1CCN(CC1)S(=O)(=O)c1ccc(c(c1)c1nc2c(CCC)nn(c2c(=O)[nH]1)C)OCC)C
InChI1/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)/p+2/fC47H64N12O11S2/h50-51,56-57H/q+2
InChI_3D1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)/p+2
AuxInfo1/1/N:32,33,34,35,36,37,40,41,44,45,38,39,3,4,1,2,24,25,26,27,28,29,30,31,42,43,46,47,5,6,13,14,7,8,17,18,11,12,9,10,15,16,19,20,21,22,23,50,51,54,55,48,49,52,53,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72/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)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(48,49)(50,51)(52,53)(54,55)(56,57)(58,59)(60,61)(63,64,65,66)(67,68)(69,70)(71,72)/gE:(1,2)/F:m/E:m/CRV:71.6,72.6/rA:136nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+NNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;;;s1d7;s2d8;s3d5;s4d6;d9;d10;s9;s10;s7;s8;s15;s16;;;;;;s24;s25;s26;s27;;;;;;;s17;s18;s32s38;s33s39;;;s34;s35;s42;s43;d17;d18;s9d19;s10d20;s15s36s48;s16s37s49;s19s21;s20s22;s24s25s42;s26s27s43;s28s29;s30s31;d21;d22;d23;;;;;s11s44;s12s45;s23s46;s23s47;s13s58d63d64;s14s59d65d66;s1;s2;s3;s4;s5;s6;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s54;s55;s56;s57;/rC:-2.5965,-3.5199,0;-10.805,-8.5088,0;-3.4685,-3.0198,0;-11.1551,-7.5665,0;-2.6053,-1.5148,0;-12.7815,-8.1708,0;-1.7333,-2.0149,0;-12.4313,-9.1131,0;.868,-1.515,0;-13.3517,-11.597,0;-1.7334,-3.0149,0;-11.4449,-9.2773,0;-3.4773,-2.0147,0;-12.1451,-7.3928,0;.868,-.5079,0;-14.3451,-11.4316,0;1.8258,-1.8263,0;-13.2019,-12.5929,0;-.868,-1.5137,0;-13.0679,-9.8843,0;;-14.7036,-10.492,0;-11.2922,.0746,0;-6.9473,-1.0245,0;-6.0841,.4804,0;-12.5521,-3.8073,0;-14.1782,-4.4115,0;-6.0754,-1.5245,0;-5.2123,-.0197,0;-12.202,-4.7494,0;-13.8282,-5.3537,0;4.0369,-2.1594,0;-10.5396,-13.9758,0;-.8602,-5.5125,0;-9.1247,-10.5487,0;2.1349,.7541,0;-15.7981,-12.474,0;2.1348,-2.7774,0;-12.3145,-13.0539,0;3.0858,-2.4684,0;-11.4271,-13.5148,0;-8.6779,-.3316,0;-12.9513,-1.9864,0;-.8631,-4.5125,0;-10.1106,-10.3817,0;-9.6618,-.51,0;-12.6137,-1.0451,0;2.4178,-1.0115,0;-14.1029,-13.0431,0;0,-2.0116,0;-12.7193,-10.8223,0;1.8258,-.1969,0;-14.8092,-12.3253,0;-.868,-.5079,0;-14.06,-9.7192,0;-6.9559,-.0195,0;-13.5419,-3.6337,0;-5.2122,-1.0197,0;-12.8418,-5.518,0;0,1,0;-15.69,-10.3277,0;-10.9547,1.0159,0;-4.8423,-2.3846,0;-3.8472,-.6497,0;-11.5561,-6.1071,0;-13.4308,-6.8037,0;-.8659,-3.5125,0;-11.0966,-10.2146,0;-10.6458,-.6884,0;-12.2762,-.1037,0;-4.3447,-1.5172,0;-12.4934,-6.4554,0;-2.5944,-4.0199,0;-10.3121,-8.593,0;-3.9,-3.2723,0;-10.8352,-7.1823,0;-2.6052,-1.0148,0;-13.2747,-8.0888,0;-7.116,-1.4951,0;-7.4402,-.9409,0;-6.4052,.8637,0;-5.7631,.8637,0;-12.0601,-3.7181,0;-12.5535,-3.3073,0;-14.5037,-4.0319,0;-14.6091,-4.6653,0;-5.7522,-1.906,0;-6.3953,-1.9087,0;-5.0422,.4505,0;-4.7198,-.106,0;-11.8787,-5.1309,0;-11.7704,-4.4969,0;-14.3199,-5.4443,0;-13.8239,-5.8537,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-10.7701,-14.4195,0;-10.3092,-13.5321,0;-10.0959,-14.2063,0;-1.3602,-5.5139,0;-.8588,-6.0125,0;-.3602,-5.511,0;-9.0411,-10.0557,0;-9.2082,-11.0417,0;-8.6317,-10.6322,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-15.8724,-11.9795,0;-15.7237,-12.9684,0;-16.2925,-12.5483,0;2.2893,-3.2529,0;1.6592,-2.9319,0;-12.545,-13.4976,0;-12.084,-12.6102,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-11.1966,-13.0711,0;-11.6576,-13.9585,0;-8.7671,.1603,0;-8.5887,-.8236,0;-13.4219,-1.8176,0;-12.4806,-2.1551,0;-.3631,-4.511,0;-1.3631,-4.5139,0;-10.1941,-10.8747,0;-10.0271,-9.8887,0;-9.5727,-1.002,0;-9.751,-.018,0;-12.1431,-1.2138,0;-13.0844,-.8763,0;-1.3017,-.2592,0;-14.2341,-9.2505,0;-7.1274,.4502,0;-13.9771,-3.3874,0;
DuplicatesDB11927_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11927_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11927_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11927_p7.sdf