CompChem-Database: details for selected entry

CHEMBL5185630_p7 (2527429)

FormulaC60H80Cl2N7O13S
MW1210.3
InChIKeyCUEHDGXRMAWGBL-TVVDIRACNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms163
Number_Heavy_Atoms83
Number_Rings7
Number_Bonds169
Rotat_Bonds42
Unbranched_Chain24
Chiral_Centers3
ONatoms20
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors13
Lipinski_HB_Donors5
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP5.65
logP8.1129
PSA263.53
MR320.682
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-324.24435
PM7_Total_Energy_ev-14294.95123
PM7_Electronic_Energy_ev-235378.48495
PM7_Dipole_Debye18.25748
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.49
PM7_LUMO_Energy_ev-3.606
PM7_COSMO_Area_square_ang915.06
PM7_COSMO_Volue_cubic_ang1513.8
PM7_Electron_Affinity_ev3.606
PM7_Ionization_Energy_ev10.49
PM7_Energy_Gap_ev6.884
PM7_Global_Hardness_ev3.442
PM7_Global_Softness_ev0.2905287623474724
PM7_Chemical_Potential_ev-7.048
PM7_Electronigativity_ev7.048
PM7_Back_Donation_Energy_ev-0.8605
PM7_Electrophilicity_ev7.215907030796049
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-1-ium-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOc4ccc(cc4CNC(=O)Cc5ccc(c(c5)Cl)Cl)c6cn7c([nH+]6)CCC7)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1CNC(=O)Cc1ccc(c(c1)Cl)Cl)c1cn2c([nH]1)CCC2
InChI1/C60H79Cl2N7O13S/c1-41-56(83-40-65-41)44-10-7-42(8-11-44)36-64-58(73)51-35-47(70)38-69(51)59(74)57(60(2,3)4)67-54(71)15-17-75-18-19-76-20-21-77-22-23-78-24-25-79-26-27-80-28-29-81-30-31-82-52-14-12-45(50-39-68-16-5-6-53(68)66-50)34-46(52)37-63-55(72)33-43-9-13-48(61)49(62)32-43/h7-14,32,34,39-40,47,51,57,70H,5-6,15-31,33,35-38H2,1-4H3,(H,63,72)(H,64,73)(H,67,71)/p+1/fC60H80Cl2N7O13S/h63-64,66-67H/q+1
InChI_3D1S/C60H80Cl2N7O13S/c1-41-56(83-40-65-41)44-10-7-42(8-11-44)36-64-58(73)51-35-47(70)38-69(51)59(74)57(60(2,3)4)67-54(71)15-17-75-18-19-76-20-21-77-22-23-78-24-25-79-26-27-80-28-29-81-30-31-82-52-14-12-45(50-39-68-16-5-6-53(68)66-50)34-46(52)37-63-55(72)33-43-9-13-48(61)49(62)32-43/h7-14,32,34,39-40,47,51,57,66,70H,5-6,15-31,33,35-38H2,1-4H3,(H,63,72)(H,64,73)(H,67,71)/t47-,51+,57-/m1/s1
AuxInfo1/1/N:36,37,38,39,30,29,4,5,6,1,2,3,8,7,43,32,44,47,48,51,52,55,56,58,57,54,53,50,49,46,45,10,40,9,31,41,42,33,11,12,23,15,16,13,14,17,35,19,20,21,34,18,24,28,27,22,59,25,26,60,82,83,66,65,61,62,67,63,64,72,71,70,68,69,74,76,78,80,79,77,75,73,81/E:(2,3,4)(7,8)(10,11)/F:m/E:m/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d3;d6;;;;;s1d2;s3d9;s4d5;s6d10;s9;s7d17;s8;s10d19;d11s14;s13;d22;;;;;;s24;s29;;s30;;s25s31;s31s33;s23;;;;s16s27;s15;s17;s28;s43;;s45;;s47;;s49;;s51;;s53;;s55;;s57;s26;s37s38s39s59;d12s23;s21d24;s11s24s32;s26s33s34;s25s41;s27s42;s28s59;d25;d26;d27;d28;s35;s18s45;s44s47;s46s49;s48s51;s50s53;s52s55;s54s57;s56s58;s12s22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;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;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s65;s66;s67;s72;s62;/rC:-10.3028,26.1767,0;-10.9891,27.7702,0;-1.4887,.8825,0;-11.226,25.7791,0;-11.9123,27.3726,0;-6.5359,-4.2792,0;-2.4938,.8927,0;-7.0458,-5.1395,0;-1.5062,-.8524,0;-5.0408,-5.1597,0;.5961,.8031,0;-7.658,27.7161,0;-10.189,27.1703,0;-.9999,.0101,0;-12.0354,26.375,0;-5.5359,-4.2849,0;-2.5113,-.8422,0;-3.0102,.0303,0;-6.5507,-6.0143,0;-5.5457,-6.0288,0;;-9.2706,27.5658,0;-9.0537,28.542,0;1.5339,-.5155,0;-13.989,24.5907,0;-16.4204,22.3172,0;-4.5236,-2.56,0;-15.8002,20.9448,0;2.4888,-.8311,0;3.084,-.0206,0;-15.8917,24.8538,0;2.4969,.796,0;-17.2159,23.9173,0;-15.5963,23.8985,0;-16.8931,24.8654,0;-9.715,29.2922,0;-19.0335,20.8434,0;-18.6537,22.2057,0;-17.6712,20.4636,0;-5.0298,-3.4225,0;-12.9539,25.9795,0;-3.0175,-1.7047,0;-15.309,20.0738,0;-14.8177,19.2028,0;-4.5014,.9114,0;-4.9927,1.7824,0;-13.8352,17.4607,0;-13.344,16.5897,0;-5.9752,3.5245,0;-6.4665,4.3955,0;-12.3615,14.8477,0;-11.8702,13.9767,0;-7.449,6.1375,0;-7.9402,7.0085,0;-10.8877,12.2346,0;-10.3965,11.3636,0;-8.9227,8.7506,0;-9.414,9.6216,0;-17.2914,21.8259,0;-18.1625,21.3347,0;-8.0566,28.635,0;.5797,-.8148,0;1.544,.4845,0;-16.4104,23.3171,0;-13.8723,25.5839,0;-3.5236,-2.5671,0;-16.8002,20.9549,0;-13.1872,23.9931,0;-15.5595,21.8085,0;-5.0174,-1.6904,0;-15.2915,21.8058,0;-18.5999,25.2518,0;-4.0102,.0404,0;-14.3265,18.3318,0;-5.484,2.6534,0;-12.8527,15.7187,0;-6.9577,5.2665,0;-11.379,13.1057,0;-8.4315,7.8796,0;-9.9052,10.4926,0;-8.4121,27.0526,0;-7.0607,-6.8745,0;-5.0531,-6.8991,0;-9.9015,25.8785,0;-10.93,28.2667,0;-1.2337,1.3126,0;-11.2829,25.2823,0;-12.3123,27.6726,0;-6.7822,-3.8441,0;-2.7382,1.3289,0;-7.5458,-5.1345,0;-1.2599,-1.2875,0;-4.5408,-5.1625,0;.4464,1.2802,0;-7.17,27.607,0;2.9205,-1.0833,0;2.2831,-1.2868,0;3.4572,.3121,0;3.4539,-.357,0;-15.9377,25.3517,0;-15.4013,24.9512,0;2.2937,1.2529,0;2.9306,1.0448,0;-17.4714,23.4875,0;-17.67,24.1267,0;-15.3507,23.463,0;-16.8347,25.362,0;-9.3399,29.6228,0;-10.0901,28.9615,0;-10.0457,29.6672,0;-18.7879,20.4079,0;-19.2791,21.2789,0;-19.469,20.5978,0;-19.0892,21.96,0;-18.2182,22.4513,0;-18.8993,22.6412,0;-17.2357,20.7093,0;-18.1067,20.218,0;-17.4256,20.0281,0;-4.5985,-3.6755,0;-5.461,-3.1694,0;-12.7561,25.5202,0;-13.1517,26.4387,0;-3.4487,-1.4516,0;-2.5862,-1.9578,0;-15.7445,19.8282,0;-14.8735,20.3194,0;-14.3822,19.4484,0;-15.2532,18.9572,0;-4.937,.6658,0;-4.0659,1.157,0;-4.5572,2.0281,0;-5.4282,1.5368,0;-14.2707,17.2151,0;-13.3997,17.7064,0;-12.9085,16.8354,0;-13.7795,16.3441,0;-5.5397,3.7701,0;-6.4107,3.2788,0;-6.902,4.1499,0;-6.0309,4.6411,0;-12.797,14.6021,0;-11.926,15.0933,0;-11.4347,14.2223,0;-12.3057,13.731,0;-7.0135,6.3831,0;-7.8845,5.8919,0;-8.3757,6.7629,0;-7.5047,7.2542,0;-11.3232,11.989,0;-10.4522,12.4803,0;-9.961,11.6092,0;-10.832,11.118,0;-8.4872,8.9962,0;-9.3582,8.5049,0;-9.8495,9.376,0;-8.9785,9.8672,0;-17.5371,22.2614,0;-14.2732,25.8827,0;-3.2767,-3.0019,0;-17.0545,20.5244,0;-18.7481,25.7294,0;.4204,-1.2887,0;
DuplicatesCHEMBL5185630_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185630_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185630_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185630_p7.sdf