CompChem-Database: details for selected entry

CHEMBL5196203_p7 (2538958)

FormulaC59H75ClFN10O8S
MW1138.82
InChIKeyVALYMTQFIVLATQ-SURNXGRMNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms155
Number_Heavy_Atoms80
Number_Rings8
Number_Bonds162
Rotat_Bonds32
Unbranched_Chain10
Chiral_Centers4
ONatoms18
HB_Donor5
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP7.17
logP10.5848
PSA246.92
MR321.245
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-114.59194
PM7_Total_Energy_ev-13385.89658
PM7_Electronic_Energy_ev-197031.71846
PM7_Dipole_Debye37.22337
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.729
PM7_LUMO_Energy_ev-3.727
PM7_COSMO_Area_square_ang985.93
PM7_COSMO_Volue_cubic_ang1398.51
PM7_Electron_Affinity_ev3.727
PM7_Ionization_Energy_ev10.729
PM7_Energy_Gap_ev7.002
PM7_Global_Hardness_ev3.501
PM7_Global_Softness_ev0.2856326763781777
PM7_Chemical_Potential_ev-7.228
PM7_Electronigativity_ev7.228
PM7_Back_Donation_Energy_ev-0.87525
PM7_Electrophilicity_ev7.461294487289346
OPENEYE_Name(2~{S},4~{R})-~{N}-[(1~{S})-3-[[10-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-4-ium-1-yl]-10-oxo-decyl]amino]-1-[4-(4-methylthiazol-5-yl)phenyl]-3-oxo-propyl]-4-hydroxy-1-[(2~{R})-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)C(CC(=O)NCCCCCCCCCC(=O)N3CC[NH+](CC3)CCCOc4cc5c(cc4OC)ncnc5Nc6ccc(c(c6)Cl)F)NC(=O)C7CC(CN7C(=O)C(c8cc(no8)C)C(C)C)O
Canonical_SMILESCOc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(CC1)C(=O)CCCCCCCCCNC(=O)C[C@@H](c1ccc(cc1)c1scnc1C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](c1onc(c1)C)C(C)C)O)Nc1ccc(c(c1)Cl)F
InChI1/C59H74ClFN10O8S/c1-37(2)55(52-28-38(3)68-79-52)59(76)71-34-43(72)30-49(71)58(75)67-47(40-15-17-41(18-16-40)56-39(4)65-36-80-56)33-53(73)62-21-12-10-8-6-7-9-11-14-54(74)70-25-23-69(24-26-70)22-13-27-78-51-31-44-48(32-50(51)77-5)63-35-64-57(44)66-42-19-20-46(61)45(60)29-42/h15-20,28-29,31-32,35-37,43,47,49,55,72H,6-14,21-27,30,33-34H2,1-5H3,(H,62,73)(H,67,75)(H,63,64,66)/p+1/fC59H75ClFN10O8S/h62,66-67,69H/q+1
InChI_3D1S/C59H74ClFN10O8S/c1-37(2)55(52-28-38(3)68-79-52)59(76)71-34-43(72)30-49(71)58(75)67-47(40-15-17-41(18-16-40)56-39(4)65-36-80-56)33-53(73)62-21-12-10-8-6-7-9-11-14-54(74)70-25-23-69(24-26-70)22-13-27-78-51-31-44-48(32-50(51)77-5)63-35-64-57(44)66-42-19-20-46(61)45(60)29-42/h15-20,28-29,31-32,35-37,43,47,49,55,72H,6-14,21-27,30,33-34H2,1-5H3,(H,62,73)(H,67,75)(H,63,64,66)/p+1/t43-,47+,49+,55-/m1/s1
AuxInfo1/1/N:41,42,39,40,43,49,48,50,47,51,46,52,53,44,3,4,1,2,5,6,55,54,34,35,32,33,56,10,9,31,7,8,45,36,11,12,59,23,24,15,14,17,38,13,21,20,57,16,37,19,18,25,30,28,58,22,26,27,29,80,78,69,60,61,62,67,68,63,66,64,65,75,73,71,70,72,76,77,74,79/E:(1,2)(15,16)(17,18)(23,24)(25,26)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;s10;d22;d10;s13;;;;;;;;s32;s33;;s27s31;s31s36;s23;s24;;;;s28;s30;s44;s46;s47;s48;s49;s50;s51;;s53;s52;s53;s15s45;s25s29;s41s42s58;d11s16;s11d26;d12s24;d23;s28s32s33;s29s36s37;s34s35s54;s17s26;s27s57;s30s55;d27;d28;d29;d30;s25s63;s38;s19s43;s18s56;s20;s12s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;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;s58;s59;s67;s68;s69;s75;s66;/rC:16.5987,-4.7623,0;16.2916,-3.0547,0;15.6094,-4.9402,0;15.3023,-3.2326,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;16.9271,-9.3428,0;3.4735,1.0079,0;19.3468,-2.8788,0;1.7371,0,0;16.9348,-3.8204,0;14.9562,-4.1762,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;17.919,-3.6434,0;17.7545,-8.7785,0;18.6386,-4.3379,0;16.1376,-8.7291,0;2.6038,-.4989,0;12.6469,-6.1156,0;1.0844,-7.5506,0;14.1771,-8.2611,0;11.2654,-4.8399,0;11.8265,-7.1709,0;.7804,-5.8469,0;-.5447,-6.9665,0;.1318,-5.0791,0;-1.1934,-6.1987,0;12.4383,-8.673,0;12.8239,-7.0998,0;11.5881,-8.1436,0;18.6955,-9.1169,0;18.5011,-5.3284,0;13.7793,-10.4615,0;15.02,-11.1402,0;-1.732,1.0005,0;2.0686,-7.3736,0;12.2496,-4.6629,0;3.0528,-7.1967,0;4.037,-7.0197,0;5.0212,-6.8427,0;6.0055,-6.6657,0;6.9897,-6.4887,0;7.9739,-6.3117,0;8.9581,-6.1347,0;-.8624,-2.5013,0;-.8609,-3.5013,0;9.9423,-5.9578,0;-.8638,-1.5013,0;13.2338,-4.486,0;14.4581,-9.2208,0;14.739,-10.1805,0;2.6012,1.5123,0;3.4748,.0023,0;19.5214,-3.8651,0;17.4758,-7.8165,0;.439,-6.7868,0;13.2055,-8.0245,0;-.8583,-5.2513,0;2.6037,-1.4989,0;13.4108,-5.4702,0;10.9265,-5.7808,0;11.7061,-5.7767,0;.7456,-8.4915,0;14.8678,-7.5379,0;10.62,-4.0761,0;16.4717,-7.7862,0;10.8247,-9.7183,0;-.8675,1.5031,0;-.8653,-.5013,0;6.0743,-3.498,0;18.3517,-2.7416,0;4.3407,-4.5107,0;16.9219,-5.1437,0;16.4617,-2.5845,0;15.4413,-5.4111,0;14.9807,-2.8497,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;16.9115,-9.8426,0;3.9064,1.258,0;19.6935,-2.5185,0;11.3311,-7.1028,0;11.8428,-6.6711,0;1.2138,-6.0962,0;1.1009,-5.4631,0;-.9766,-7.2183,0;-.3712,-7.4354,0;.5644,-4.8285,0;-.039,-4.6092,0;-1.6282,-5.9519,0;-1.5127,-6.5834,0;12.799,-9.0193,0;12.1314,-9.0677,0;13.3038,-6.9593,0;11.1177,-7.9741,0;18.8647,-8.6464,0;18.5263,-9.5874,0;19.166,-9.2861,0;18.9964,-5.3971,0;18.0059,-5.2596,0;18.4324,-5.8236,0;13.6388,-9.9816,0;13.9198,-10.9413,0;13.2994,-10.6019,0;14.5401,-11.2807,0;15.4998,-10.9998,0;15.1604,-11.6201,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9801,-6.8815,0;2.1571,-7.8658,0;12.1611,-4.1708,0;12.3381,-5.1551,0;3.1413,-7.6888,0;2.9643,-6.7046,0;4.1255,-7.5118,0;3.9485,-6.5276,0;5.1097,-7.3348,0;4.9327,-6.3506,0;6.0939,-7.1578,0;5.917,-6.1736,0;6.9012,-5.9966,0;7.0782,-6.9808,0;7.8854,-5.8196,0;8.0624,-6.8038,0;8.8696,-5.6426,0;9.0466,-6.6269,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3609,-3.502,0;-.3609,-3.5005,0;9.8538,-5.4657,0;10.0308,-6.4499,0;-1.3638,-1.502,0;-.3638,-1.5005,0;13.1453,-3.9939,0;13.9782,-9.3613,0;15.2189,-10.04,0;2.1707,-1.7489,0;13.8812,-5.6396,0;11.2492,-6.1627,0;10.326,-9.7544,0;-1.3512,-5.1671,0;
DuplicatesCHEMBL5196203_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196203_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196203_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196203_p7.sdf