CompChem-Database: details for selected entry

CHEMBL5189904_p0 (2532045)

FormulaC54H70ClFN10O4S
MW1009.72
InChIKeyKRTXNKFNVDUMFW-ZXUZYZMCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms71
Number_Rings9
Number_Bonds149
Rotat_Bonds21
Unbranched_Chain5
Chiral_Centers4
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP6.81
logP8.5043
PSA179.44
MR299.323
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-76.76669
PM7_Total_Energy_ev-11528.89463
PM7_Electronic_Energy_ev-145456.74555
PM7_Dipole_Debye7.16079
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.826
PM7_LUMO_Energy_ev-0.839
PM7_COSMO_Area_square_ang988.31
PM7_COSMO_Volue_cubic_ang1219.83
PM7_Electron_Affinity_ev0.839
PM7_Ionization_Energy_ev7.826
PM7_Energy_Gap_ev6.987
PM7_Global_Hardness_ev3.4935
PM7_Global_Softness_ev0.2862458852154
PM7_Chemical_Potential_ev-4.3325
PM7_Electronigativity_ev4.3325
PM7_Back_Donation_Energy_ev-0.873375
PM7_Electrophilicity_ev2.6864972448833546
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[6-[4-[6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethyl-phenyl)methyl]benzimidazol-4-yl]piperazin-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCN4CCN(CC4)c5cc(cc6c5nc(n6Cc7cc(c(c(c7)C)F)C)N8CC9(C8)CNC9)Cl)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)CNC2
InChI1/C54H70ClFN10O4S/c1-33-21-37(22-34(2)46(33)56)26-66-43-24-40(55)23-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-19-17-62(18-20-63)16-10-8-9-11-45(68)60-49(53(5,6)7)51(70)65-27-41(67)25-44(65)50(69)59-35(3)38-12-14-39(15-13-38)48-36(4)58-32-71-48/h12-15,21-24,32,35,41,44,49,57,67H,8-11,16-20,25-31H2,1-7H3,(H,59,69)(H,60,68)/f/h59-60H
InChI_3D1S/C54H70ClFN10O4S/c1-33-21-37(22-34(2)46(33)56)26-66-43-24-40(55)23-42(47(43)61-52(66)64-30-54(31-64)28-57-29-54)63-19-17-62(18-20-63)16-10-8-9-11-45(68)60-49(53(5,6)7)51(70)65-27-41(67)25-44(65)50(69)59-35(3)38-12-14-39(15-13-38)48-36(4)58-32-71-48/h12-15,21-24,32,35,41,44,49,57,67H,8-11,16-20,25-31H2,1-7H3,(H,59,69)(H,60,68)/t35-,41+,44-,49+/m0/s1
AuxInfo1/1/N:39,40,42,41,43,44,45,49,48,50,47,3,4,1,2,51,29,30,27,28,5,6,8,7,26,46,31,32,33,34,35,9,13,14,52,21,12,11,10,19,37,17,16,36,25,18,15,20,53,23,24,22,54,38,71,69,58,55,63,64,56,62,59,60,61,57,68,67,65,66,70/E:(1,2)(5,6,7)(12,13)(14,15)(17,18)(19,20)(21,22)(28,29)(30,31)(33,34)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s1d2;s3d4;d5s6;s5;d6;;d7s15;s8d15;d13s14;s7d8;s10;d20;;;;;;;;s27;s28;;;;;;s23s26;s26s31;s32s33s34s35;s13;s14;s21;;;;;s12;s25;s47;s48;s49;s50;s11s42;s24;s43s44s45s53;d9s21;s15d22;s16s22s46;s32s33;s17s27s28;s22s34s35;s24s31s36;s29s30s51;s23s52;s25s53;d23;d24;d25;s37;s18;s9s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s58;s63;s64;s68;/rC:-10.7753,-7.6611,0;-12.1762,-6.6375,0;-10.1822,-6.8494,0;-11.5831,-5.8259,0;4.2907,3.4239,0;2.6406,3.9601,0;.868,1.5137,0;;-13.6717,-9.3074,0;-11.7692,-7.551,0;-10.5832,-5.9277,0;3.3119,3.2189,0;4.6013,4.3799,0;2.9513,4.9161,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;3.9332,5.1309,0;0,1.0058,0;-12.3592,-8.3584,0;-12.0498,-9.3094,0;3.2858,.5022,0;-7.8287,-4.7004,0;-4.6349,-5.639,0;-3.1348,-5.5058,0;-7.0882,-6.4728,0;-.0002,-1.995,0;1.7346,-1.996,0;-.0008,-3.0001,0;1.734,-3.0011,0;-5.6087,-7.1373,0;6.407,1.2095,0;6.4072,-.2047,0;4.9928,1.2094,0;4.993,-.2049,0;-6.4157,-5.7328,0;-6.5893,-7.3411,0;5.7,.5023,0;5.5801,4.5849,0;2.28,5.6573,0;-11.0991,-9.6193,0;-8.9608,-3.7073,0;-4.6332,-2.639,0;-5.6338,-3.6384,0;-3.6338,-3.6395,0;3.0028,2.2678,0;-2.1348,-5.5064,0;-1.1348,-5.507,0;-.1348,-5.5075,0;.8652,-5.5081,0;.8657,-4.5081,0;-9.5507,-4.5147,0;-4.6343,-4.639,0;-4.6338,-3.639,0;-12.8613,-9.8961,0;2.6938,-.3126,0;2.6938,1.3168,0;7.1142,.5024,0;.8674,-1.4979,0;4.2858,.5023,0;-5.5012,-6.1385,0;.8663,-3.5081,0;-8.7433,-5.1047,0;-3.6343,-4.6395,0;-7.7215,-3.7062,0;-3.7692,-6.1395,0;-3.6353,-6.3716,0;-6.0547,-9.0075,0;4.2423,6.0819,0;-13.3594,-8.3527,0;-.8675,1.5033,0;-10.5738,-8.1187,0;-12.6734,-6.5846,0;-9.6853,-6.9045,0;-11.7866,-5.3691,0;4.6247,3.0519,0;2.1517,3.8555,0;.868,2.0137,0;-.4327,-.2506,0;-14.1473,-9.4614,0;-7.4936,-6.7655,0;-7.4214,-6.0999,0;-.1701,-1.5248,0;-.4928,-2.0811,0;2.227,-2.0826,0;1.905,-1.5259,0;-.493,-2.9121,0;-.1739,-3.4692,0;1.9065,-3.4704,0;2.2263,-2.9136,0;-5.1087,-7.1389,0;-5.5583,-7.6348,0;6.0534,1.5631,0;6.7605,1.5631,0;6.7608,-.5582,0;6.0537,-.5583,0;4.6392,1.5629,0;5.3463,1.5629,0;5.3466,-.5584,0;4.6395,-.5584,0;-6.1654,-5.3,0;-7.0467,-7.5432,0;5.6826,4.0955,0;5.4776,5.0743,0;6.0695,4.6874,0;2.6506,5.993,0;1.9094,5.3217,0;1.9443,6.0279,0;-11.254,-10.0947,0;-10.9441,-9.144,0;-10.6237,-9.7743,0;-8.5571,-4.0023,0;-9.3645,-3.4123,0;-8.6658,-3.3036,0;-4.1332,-2.6393,0;-5.1332,-2.6387,0;-4.6329,-2.139,0;-5.6335,-3.1384,0;-5.6341,-4.1384,0;-6.1338,-3.6381,0;-3.6341,-4.1395,0;-3.6335,-3.1395,0;-3.1338,-3.6398,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.1351,-6.0064,0;-2.1345,-5.0064,0;-1.1351,-6.007,0;-1.1345,-5.007,0;-.1351,-6.0075,0;-.1345,-5.0075,0;1.3652,-5.5084,0;.8649,-6.0081,0;1.3657,-4.5084,0;.3657,-4.5078,0;-9.9544,-4.2197,0;-5.1343,-4.6387,0;7.6142,.5025,0;-8.7969,-5.6018,0;-3.3841,-4.2067,0;-6.3906,-9.3778,0;
DuplicatesCHEMBL5189904_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189904_p0.sdf