CompChem-Database: details for selected entry

CHEMBL5197581 (2540462)

FormulaC53H79N5O10S
MW978.29
InChIKeyYASBQIQZXTUKLR-GNEWDGGNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms69
Number_Rings5
Number_Bonds152
Rotat_Bonds35
Unbranched_Chain11
Chiral_Centers10
ONatoms15
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP6.77
logP8.715
PSA255.96
MR274.573
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-491.88589
PM7_Total_Energy_ev-11640.86372
PM7_Electronic_Energy_ev-184282.89521
PM7_Dipole_Debye6.83478
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.776
PM7_LUMO_Energy_ev-0.914
PM7_COSMO_Area_square_ang741.2
PM7_COSMO_Volue_cubic_ang1302.25
PM7_Electron_Affinity_ev0.914
PM7_Ionization_Energy_ev8.776
PM7_Energy_Gap_ev7.862
PM7_Global_Hardness_ev3.931
PM7_Global_Softness_ev0.2543881963876876
PM7_Chemical_Potential_ev-4.845
PM7_Electronigativity_ev4.845
PM7_Back_Donation_Energy_ev-0.98275
PM7_Electrophilicity_ev2.9857574408547443
OPENEYE_Name(3~{R},5~{R})-7-[(1~{S},2~{S},6~{R},8~{S},8~{a}~{R})-8-[[11-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-11-oxo-undecyl]carbamoyloxy]-2,6-dimethyl-1,2,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)OC4CC(C=C5C4C(C(C=C5)C)CCC(CC(CC(=O)O)O)O)C)O
Canonical_SMILESO[C@@H](C[C@H](CC(=O)O)O)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](C[C@@H]([C@H]12)OC(=O)NCCCCCCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)C
InChI1/C53H79N5O10S/c1-33-25-38-19-16-34(2)42(23-22-39(59)27-40(60)29-46(63)64)47(38)44(26-33)68-52(67)54-24-14-12-10-8-7-9-11-13-15-45(62)57-49(53(4,5)6)51(66)58-31-41(61)28-43(58)50(65)55-30-36-17-20-37(21-18-36)48-35(3)56-32-69-48/h16-21,25,32-34,39-44,47,49,59-61H,7-15,22-24,26-31H2,1-6H3,(H,54,67)(H,55,65)(H,57,62)(H,63,64)/f/h54-55,57,63H
InChI_3D1S/C53H79N5O10S/c1-33-25-38-19-16-34(2)42(23-22-39(59)27-40(60)29-46(63)64)47(38)44(26-33)68-52(67)54-24-14-12-10-8-7-9-11-13-15-45(62)57-49(53(4,5)6)51(66)58-31-41(61)28-43(58)50(65)55-30-36-17-20-37(21-18-36)48-35(3)56-32-69-48/h16-21,25,32-34,39-44,47,49,59-61H,7-15,22-24,26-31H2,1-6H3,(H,54,67)(H,55,65)(H,57,62)(H,63,64)/t33-,34-,39+,40+,41+,42-,43-,44-,47-,49+/m0/s1
AuxInfo1/1/N:31,30,29,32,33,34,43,44,42,45,41,46,39,47,36,11,3,4,10,1,2,40,38,49,12,19,48,20,37,35,21,5,23,22,9,7,6,13,52,51,28,26,25,27,16,17,24,8,50,14,15,18,53,58,56,54,57,55,67,66,65,61,62,64,59,60,63,68,69/E:(4,5,6)(17,18)(20,21)(63,64)/F:31,30,29,32,33,34,43,44,42,45,41,46,39,47,36,11,3,4,10,1,2,40,38,49,12,19,48,20,37,35,21,5,23,22,9,7,6,13,52,51,28,26,25,27,16,17,24,8,50,14,15,18,53,58,56,54,57,55,67,66,65,61,64,62,59,60,63,68,69/E:(4,5,6)(17,18)(20,21)/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d8;;d10;;s10d12;;;;;;;;;s11;s12s19;s13;s14s20;s22s24;s19s24;s20s21;s9;s22;s23;;;;s7;s16;s17;s26;s36;s38;s39;s41;s42;s43;s44;s45;s46;;s47;s15;s37s48;s40s48;s32s33s34s50;d5s9;s15s21s25;s14s35;s16s50;s18s49;d14;d15;d16;d17;d18;s17;s28;s51;s52;s18s27;s5s8;s1;s2;s3;s4;s5;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s56;s57;s58;s64;s65;s66;s67;/rC:-1.9986,.589,0;-1.4631,2.2392,0;-2.9548,.8992,0;-2.4193,2.5495,0;1.3131,.9519,0;-1.2577,1.2606,0;-3.1699,1.8811,0;-.3065,.9519,0;;-7.0368,17.2723,0;-6.7617,16.3104,0;-6.6214,18.9578,0;-6.345,17.9967,0;-5.8152,1.8289,0;-8.447,3.8671,0;-7.9568,5.2911,0;1.8678,20.215,0;-4.0516,16.1423,0;-4.9499,19.4406,0;-7.6853,1.3905,0;-9.0907,2.2001,0;-5.7854,16.0691,0;-5.9259,19.6831,0;-5.369,17.7542,0;-7.4797,2.3691,0;-5.0842,16.7898,0;-4.6694,18.4727,0;-8.6813,1.286,0;-.5889,-.8082,0;-6.497,14.4703,0;-5.2169,21.2831,0;-11.1855,5.0921,0;-10.681,3.771,0;-9.8644,5.5966,0;-4.1211,2.1897,0;-7.5485,6.2039,0;.9708,19.7731,0;-3.5144,17.5632,0;-7.1402,7.1168,0;-2.6174,18.0052,0;-6.7319,8.0296,0;-6.3235,8.9424,0;-5.9152,9.8553,0;-5.5069,10.7681,0;-5.0985,11.681,0;-4.6902,12.5938,0;-4.2819,13.5066,0;-.8233,18.8891,0;-3.8736,14.4195,0;-9.3599,4.2755,0;.0737,19.3311,0;-1.7203,18.4472,0;-10.2727,4.6838,0;1.0014,0,0;-8.3442,2.8724,0;-5.0723,2.4984,0;-8.9515,5.1883,0;-3.4652,15.3323,0;-5.6069,.8509,0;-7.637,4.4535,0;-7.3705,4.4811,0;1.9336,21.2128,0;-5.0463,16.0395,0;2.6991,19.6591,0;-10.3449,.7429,0;-.3682,20.2281,0;-1.2784,17.5501,0;-3.6433,17.0552,0;.5007,1.5426,0;-1.8938,.1001,0;-1.0912,2.5734,0;-3.3252,.5634,0;-2.522,3.0388,0;1.7888,1.1058,0;-7.5222,17.3921,0;-7.1088,15.9505,0;-7.1068,19.0777,0;-4.4528,19.4939,0;-4.9158,19.9394,0;-7.6849,.8905,0;-7.1879,1.339,0;-9.3849,2.6044,0;-9.5233,1.9495,0;-5.3714,15.7887,0;-6.3412,19.9616,0;-5.506,18.235,0;-7.2756,2.8255,0;-4.7903,16.3853,0;-4.2202,18.6922,0;-8.577,.797,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-6.9538,14.6736,0;-6.0402,14.267,0;-6.7003,14.0135,0;-4.7598,21.0805,0;-5.674,21.4857,0;-5.0143,21.7402,0;-10.9814,5.5486,0;-11.3897,4.6357,0;-11.642,5.2963,0;-11.1375,3.9751,0;-10.2246,3.5668,0;-10.8852,3.3146,0;-9.408,5.3925,0;-10.3208,5.8008,0;-9.6602,6.0531,0;-4.2754,1.7141,0;-3.9668,2.6653,0;-7.0921,5.9998,0;-8.0049,6.4081,0;.7498,20.2216,0;1.1918,19.3245,0;-3.2934,17.1147,0;-3.7354,18.0118,0;-6.6838,6.9126,0;-7.5966,7.3209,0;-2.3964,17.5567,0;-2.8383,18.4537,0;-6.2754,7.8254,0;-7.1883,8.2338,0;-5.8671,8.7383,0;-6.7799,9.1466,0;-5.4588,9.6511,0;-6.3716,10.0594,0;-5.0505,10.564,0;-5.9633,10.9723,0;-4.6421,11.4768,0;-5.555,11.8851,0;-4.2338,12.3896,0;-5.1466,12.798,0;-3.8255,13.3025,0;-4.7383,13.7108,0;-1.0443,19.3376,0;-.6023,18.4406,0;-3.4171,14.2153,0;-4.33,14.6236,0;-9.564,3.8191,0;.2947,18.8826,0;-1.9413,18.8957,0;-5.1764,2.9874,0;-9.2447,5.5933,0;-2.9679,15.3837,0;3.1476,19.8801,0;-10.4482,.2537,0;-.0903,20.6438,0;-1.5563,17.1345,0;
DuplicatesCHEMBL5197581
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197581.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197581.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197581.sdf