CompChem-Database: details for selected entry

CHEMBL5186692_p0 (2528562)

FormulaC50H75N7O9
MW918.18
InChIKeyXQIICNNBJRPHDF-JOVVLKTMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms66
Number_Rings4
Number_Bonds144
Rotat_Bonds31
Unbranched_Chain3
Chiral_Centers9
ONatoms16
HB_Donor3
HB_Acceptor8
OpenEye_HB_Donors3
OpenEye_HB_Acceptors10
Lipinski_HB_Donors3
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.02
logP6.7386
PSA196.74
MR258.266
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-346.4525
PM7_Total_Energy_ev-11115.27664
PM7_Electronic_Energy_ev-156194.33046
PM7_Dipole_Debye7.64606
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.89
PM7_LUMO_Energy_ev-0.938
PM7_COSMO_Area_square_ang844.55
PM7_COSMO_Volue_cubic_ang1196.45
PM7_Electron_Affinity_ev0.938
PM7_Ionization_Energy_ev8.89
PM7_Energy_Gap_ev7.952
PM7_Global_Hardness_ev3.976
PM7_Global_Softness_ev0.2515090543259557
PM7_Chemical_Potential_ev-4.914
PM7_Electronigativity_ev4.914
PM7_Back_Donation_Energy_ev-0.994
PM7_Electrophilicity_ev3.036644366197183
OPENEYE_Name4-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-2-methoxy-4-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxo-3-[[(1~{S})-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-methyl-amino]butanoic acid
SMILESc1ccc(cc1)c2nnc(o2)C(Cc3ccccc3)NC(=O)C(C)C(C4CCCN4C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)CCCC(=O)O)C)OC)OC
Canonical_SMILESCO[C@@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(CCCC(=O)O)C)C(C)C)C)[C@H](CC)C)CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](c1nnc(o1)c1ccccc1)Cc1ccccc1)C)OC
InChI1/C50H75N7O9/c1-12-33(6)44(56(9)50(63)42(31(2)3)52-47(62)43(32(4)5)55(8)27-20-26-41(59)60)39(64-10)30-40(58)57-28-19-25-38(57)45(65-11)34(7)46(61)51-37(29-35-21-15-13-16-22-35)49-54-53-48(66-49)36-23-17-14-18-24-36/h13-18,21-24,31-34,37-39,42-45H,12,19-20,25-30H2,1-11H3,(H,51,61)(H,52,62)(H,59,60)/f/h51-52,59H
InChI_3D1S/C50H75N7O9/c1-12-33(6)44(56(9)50(63)42(31(2)3)52-47(62)43(32(4)5)55(8)27-20-26-41(59)60)39(64-10)30-40(58)57-28-19-25-38(57)45(65-11)34(7)46(61)51-37(29-35-21-15-13-16-22-35)49-54-53-48(66-49)36-23-17-14-18-24-36/h13-18,21-24,31-34,37-39,42-45H,12,19-20,25-30H2,1-11H3,(H,51,61)(H,52,62)(H,59,60)/t33-,34+,37-,38-,39+,42-,43-,44-,45+/m0/s1
AuxInfo1/1/N:24,28,29,26,27,30,25,32,31,34,33,38,2,1,5,6,3,4,20,39,9,10,7,8,21,37,40,22,35,36,47,46,48,42,12,11,41,23,50,15,19,44,43,49,45,16,17,13,14,18,54,55,51,52,57,56,53,58,62,64,59,60,61,66,65,63/E:(2,3)(4,5)(15,16)(17,18)(21,22)(23,24)(59,60)/F:24,28,29,26,27,30,25,32,31,34,33,38,2,1,5,6,3,4,20,39,9,10,7,8,21,37,40,22,35,36,47,46,48,42,12,11,41,23,50,15,19,44,43,49,45,16,17,13,14,18,54,55,51,52,57,56,53,58,64,62,59,60,61,66,65,63/E:(2,3)(4,5)(15,16)(17,18)(21,22)(23,24)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;;;;;s20;s20;s21;;;;;;;;;;;;s12;s15;s19;s24;s37;s39;s14s35;s16s25;s17;s18;s23s42;s26s27s43;s28s29s44;s30s38;s48;s36s49;d13;d14s51;s15s22s23;s16s41;s17s44;s18s31s49;s32s40s43;d15;d16;d17;d18;d19;s13s14;s19;s33s45;s34s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s54;s55;s64;/rC:2.8644,.9263,0;-2.3616,4.1941,0;2.6579,-.0522,0;2.1241,1.5986,0;-1.69,3.4531,0;-3.3403,3.9886,0;1.7015,-.3615,0;1.1676,1.2893,0;-2.0002,2.497,0;-3.6505,3.0325,0;.9515,.3077,0;-2.9821,2.2818,0;;-1.6198,0,0;-4.845,-2.4156,0;-3.8577,-.8509,0;-3.7695,-8.658,0;-3.3813,-6.2955,0;-3.0235,-13.9845,0;-7.2289,-3.431,0;-7.4365,-2.4513,0;-6.2343,-3.5336,0;-6.57,-1.949,0;-.6858,-4.059,0;-5.1965,.6349,0;-1.767,-10.8918,0;-1.6899,-9.4797,0;-5.538,-6.8859,0;-5.6151,-8.298,0;-1.5075,-6.1386,0;-4.5375,-5.0058,0;-4.797,-9.759,0;-6.6089,.7083,0;-2.0208,-2.5698,0;-3.5222,.6173,0;-4.1775,-3.1602,0;-3.2293,-13.0059,0;-1.4304,-4.7265,0;-3.435,-12.0273,0;-3.6408,-11.0487,0;-2.571,.3086,0;-4.5271,-.108,0;-3.102,-9.4026,0;-4.1259,-6.963,0;-5.27,-.7774,0;-2.4345,-10.1472,0;-4.8705,-7.6305,0;-2.175,-5.394,0;-2.8425,-4.6494,0;-3.51,-3.9048,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.8236,-2.6214,0;-2.8796,-.6426,0;-3.4584,-7.7076,0;-3.5871,-5.3169,0;-3.8466,-10.0701,0;-4.5339,-1.4652,0;-4.1663,-1.8021,0;-4.7481,-8.8638,0;-2.4309,-6.6066,0;-2.0731,-14.2956,0;-.8125,.5908,0;-3.7681,-14.652,0;-5.9394,-.0346,0;-2.7654,-3.2373,0;3.3401,1.0801,0;-2.2073,4.6697,0;3.0295,-.3868,0;2.2294,2.0874,0;-1.2011,3.558,0;-3.6745,4.3605,0;1.5983,-.8508,0;.7975,1.6255,0;-1.6644,2.1266,0;-4.1399,2.9298,0;-7.7262,-3.4834,0;-7.2284,-3.931,0;-7.6403,-1.9947,0;-7.912,-2.6058,0;-6.3382,-4.0226,0;-5.7591,-3.6891,0;-6.8643,-1.5448,0;-.352,-4.4313,0;-.3135,-3.7252,0;-1.0195,-3.6867,0;-4.8251,.9696,0;-5.568,.3001,0;-5.5313,1.0063,0;-1.3947,-10.558,0;-2.1393,-11.2255,0;-1.4332,-11.2641,0;-2.0236,-9.1074,0;-1.3561,-9.852,0;-1.3176,-9.1459,0;-5.9103,-7.2197,0;-5.1657,-6.5521,0;-5.8718,-6.5136,0;-5.9489,-7.9257,0;-5.2814,-8.6703,0;-5.9874,-8.6318,0;-1.8798,-6.4723,0;-1.1352,-5.8048,0;-1.1737,-6.5109,0;-4.3819,-4.5306,0;-4.693,-5.481,0;-5.0127,-4.8503,0;-4.6414,-9.2838,0;-4.9525,-10.2342,0;-5.2722,-9.6035,0;-6.9803,.3736,0;-6.2374,1.043,0;-6.9436,1.0797,0;-1.687,-2.9421,0;-2.3546,-2.1975,0;-1.6485,-2.236,0;-3.6765,.1417,0;-3.9978,.7716,0;-4.5498,-3.4939,0;-3.8052,-2.8264,0;-2.74,-12.903,0;-3.7186,-13.1088,0;-1.7641,-4.3542,0;-1.0966,-5.0988,0;-2.9457,-11.9244,0;-3.9243,-12.1302,0;-3.1515,-10.9458,0;-4.1301,-11.1516,0;-2.4167,.7842,0;-4.1557,.2267,0;-2.7297,-9.0688,0;-4.4597,-6.5907,0;-4.9353,-1.1489,0;-2.8068,-10.4809,0;-4.5368,-8.0028,0;-2.5473,-5.7277,0;-2.4702,-4.3156,0;-3.8823,-4.2385,0;-2.5449,-1.014,0;-2.9691,-7.6047,0;-3.6652,-15.1413,0;
DuplicatesCHEMBL5186692_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186692_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186692_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186692_p0.sdf