CompChem-Database: details for selected entry

DB11927_p0 (9649)

FormulaC47H62N12O11S2
MW1035.2
InChIKeyMVYUCRDXZXLFSB-UFPPRFCCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms72
Number_Rings8
Number_Bonds141
Rotat_Bonds22
Unbranched_Chain3
Chiral_Centers0
ONatoms23
HB_Donor2
HB_Acceptor9
OpenEye_HB_Donors2
OpenEye_HB_Acceptors13
Lipinski_HB_Donors2
Lipinski_HB_Acceptors23
Lipinski_Violations2
XLogP30
XLogP4.41
logP5.0422
PSA279.13
MR284.177
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-265.11719
PM7_Total_Energy_ev-12442.79014
PM7_Electronic_Energy_ev-183784.24811
PM7_Dipole_Debye4.76506
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.829
PM7_LUMO_Energy_ev-1.176
PM7_COSMO_Area_square_ang801.74
PM7_COSMO_Volue_cubic_ang1240.88
PM7_Electron_Affinity_ev1.176
PM7_Ionization_Energy_ev8.829
PM7_Energy_Gap_ev7.653
PM7_Global_Hardness_ev3.8265
PM7_Global_Softness_ev0.2613354240167255
PM7_Chemical_Potential_ev-5.0025
PM7_Electronigativity_ev5.0025
PM7_Back_Donation_Energy_ev-0.956625
PM7_Electrophilicity_ev3.2699603096824776
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-yl]ethyl] carbonate
SMILESc1cc(cc(c1OCC)c2nc3c(c(=O)[nH]2)n(nc3CCC)C)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(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)N1CCN(CC1)CCOC(=O)OCCN1CCN(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)/f/h50-51H
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)
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:134nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.5965,-3.5199,0;-18.2235,-3.5645,0;-3.4685,-3.0198,0;-17.3544,-3.0594,0;-2.6053,-1.5148,0;-18.2262,-1.5594,0;-1.7333,-2.0149,0;-19.0952,-2.0644,0;.868,-1.515,0;-21.6994,-1.5794,0;-1.7334,-3.0149,0;-19.0895,-3.0645,0;-3.4773,-2.0147,0;-17.3513,-2.0543,0;.868,-.5079,0;-21.7051,-.5723,0;1.8258,-1.8263,0;-22.6554,-1.8961,0;-.868,-1.5137,0;-19.9634,-1.5682,0;;-20.84,-.0595,0;-10.4229,.9706,0;-6.9558,-1.0195,0;-6.0927,.4853,0;-14.7502,.4606,0;-13.8785,-1.0393,0;-6.084,-1.5196,0;-5.2209,-.0147,0;-15.6192,-.0444,0;-14.7475,-1.5443,0;4.0369,-2.1594,0;-23.566,-4.7546,0;-.8602,-5.5125,0;-19.9484,-5.5669,0;2.1349,.7541,0;-22.9792,.6825,0;2.1348,-2.7774,0;-22.9589,-2.849,0;3.0858,-2.4684,0;-23.2625,-3.8018,0;-7.8234,.478,0;-13.0195,.4632,0;-.8631,-4.5125,0;-19.9512,-4.5669,0;-8.6908,.9755,0;-12.1549,.9656,0;2.4178,-1.0115,0;-23.252,-1.0847,0;0,-2.0116,0;-20.8286,-2.071,0;1.8258,-.1969,0;-22.6647,-.2668,0;-.868,-.5079,0;-19.9692,-.5624,0;-6.9559,-.0195,0;-13.8841,-.0393,0;-5.2122,-1.0197,0;-15.6221,-1.0494,0;0,1,0;-20.8457,.9405,0;-10.42,-.0294,0;-3.8472,-.6497,0;-4.8423,-2.3846,0;-15.9842,-2.4164,0;-16.9892,-.6872,0;-.8659,-3.5125,0;-19.9541,-3.5669,0;-9.5583,1.4731,0;-11.2903,1.4681,0;-4.3447,-1.5172,0;-16.4867,-1.5518,0;-2.5944,-4.0199,0;-18.2228,-4.0645,0;-3.9,-3.2723,0;-16.9214,-3.3095,0;-2.6052,-1.0148,0;-18.2291,-1.0594,0;-7.4483,-.9332,0;-7.1259,-1.4897,0;-5.7728,.8696,0;-6.4159,.8668,0;-14.4292,.844,0;-15.0723,.843,0;-13.7057,-1.5085,0;-13.3865,-.9501,0;-6.405,-1.9029,0;-5.763,-1.9029,0;-4.7279,-.0983,0;-5.0521,.4559,0;-15.7906,.4253,0;-16.1117,-.1307,0;-15.0663,-1.9295,0;-14.4243,-1.9258,0;3.8824,-1.6839,0;4.1914,-2.635,0;4.5124,-2.0049,0;-24.0424,-4.6028,0;-23.0896,-4.9064,0;-23.7178,-5.231,0;-1.3602,-5.5139,0;-.8588,-6.0125,0;-.3602,-5.511,0;-19.4484,-5.5655,0;-20.4484,-5.5683,0;-19.947,-6.0669,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-22.5045,.8397,0;-23.4538,.5253,0;-23.1364,1.1571,0;2.2893,-3.2529,0;1.6592,-2.9319,0;-23.4353,-2.6972,0;-22.4825,-3.0007,0;3.2403,-2.9439,0;2.9314,-1.9929,0;-22.7861,-3.9536,0;-23.7389,-3.65,0;-8.0721,.0443,0;-7.5746,.9117,0;-13.2707,.8955,0;-12.7683,.0309,0;-.3631,-4.511,0;-1.3631,-4.5139,0;-20.4512,-4.5684,0;-19.4512,-4.5655,0;-8.4421,1.4092,0;-8.9396,.5418,0;-11.9037,.5333,0;-12.4062,1.3979,0;-1.3017,-.2592,0;-19.5368,-.3112,0;
DuplicatesDB11927_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11927_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11927_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11927_p0.sdf