CHEMBL5199821 (2542818) |
Formula | C30H44N6O5S3 |
MW | 664.9 |
InChIKey | VGVXLNIQWKWBGW-CGKGNVQZNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 88 |
Number_Heavy_Atoms | 44 |
Number_Rings | 6 |
Number_Bonds | 93 |
Rotat_Bonds | 14 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 11 |
HB_Donor | 3 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 4.45 |
logP | 6.8427 |
PSA | 208.45 |
MR | 177.234 |
ABS | 0.17 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -170.64994 |
PM7_Total_Energy_ev | -7403.80826 |
PM7_Electronic_Energy_ev | -86416.12207 |
PM7_Dipole_Debye | 2.01165 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.688 |
PM7_LUMO_Energy_ev | -1.164 |
PM7_COSMO_Area_square_ang | 536.71 |
PM7_COSMO_Volue_cubic_ang | 790.09 |
PM7_Electron_Affinity_ev | 1.164 |
PM7_Ionization_Energy_ev | 8.688 |
PM7_Energy_Gap_ev | 7.524 |
PM7_Global_Hardness_ev | 3.762 |
PM7_Global_Softness_ev | 0.2658160552897395 |
PM7_Chemical_Potential_ev | -4.926 |
PM7_Electronigativity_ev | 4.926 |
PM7_Back_Donation_Energy_ev | -0.9405 |
PM7_Electrophilicity_ev | 3.2250765550239233 |
OPENEYE_Name | 1-[2-(1-adamantylcarbamoylamino)ethylsulfonyl]-~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]piperidine-4-carboxamide |
SMILES | c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CCN(CC3)S(=O)(=O)CCNC(=O)NC45CC6CC(C4)CC(C6)C5)C(C)(C)C |
Canonical_SMILES | O=C([C@@H]1CCN(CC1)S(=O)(=O)CCNC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C |
InChI | 1/C30H44N6O5S3/c1-29(2,3)23-16-32-24(41-23)18-42-25-17-33-28(43-25)34-26(37)22-4-7-36(8-5-22)44(39,40)9-6-31-27(38)35-30-13-19-10-20(14-30)12-21(11-19)15-30/h16-17,19-22H,4-15,18H2,1-3H3,(H2,31,35,38)(H,33,34,37)/f/h31,34-35H |
InChI_3D | 1S/C30H44N6O5S3/c1-29(2,3)23-16-32-24(41-23)18-42-25-17-33-28(43-25)34-26(37)22-4-7-36(8-5-22)44(39,40)9-6-31-27(38)35-30-13-19-10-20(14-30)12-21(11-19)15-30/h16-17,19-22H,4-15,18H2,1-3H3,(H2,31,35,38)(H,33,34,37)/t19-,20+,21-,30- |
AuxInfo | 1/1/N:24,25,26,9,10,28,17,18,29,11,12,13,14,15,16,1,2,27,20,21,22,19,3,5,4,7,8,6,30,23,36,31,32,34,35,33,37,38,39,40,41,43,42,44/E:(1,2,3)(4,5)(7,8)(10,11,12)(13,14,15)(19,20,21)(39,40)/F:m/E:m/CRV:44.6/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;;;;;s9;s10;s7s9s10;s11s12s14;s11s13s15;s12s13s16;s14s15s16;;;;s5;;s28;s3s24s25s26;s1d5;s2d6;s17s18;s6s7;s8s23;s8s28;d7;d8;;;s3s5;s4s6;s4s27;s29s33d39d40;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s34;s35;s36;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;-.866,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-2.8902,10.6818,0;-3.9576,8.9204,0;-3.2496,8.8434,0;-2.1449,9.0714,0;-1.5698,9.0071,0;-2.5589,7.335,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1363,9.6059,0;-2.5009,9.5063,0;-3.5059,7.8582,0;-1.7321,8.0104,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;0,5.0104,0;0,4.0104,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;-.866,7.5104,0;0,6.0104,0;1.627,-.594,0;-1.7321,6.0104,0;1,3.0104,0;-1,3.0104,0;4.7711,-5.8496,0;1.9433,-2.4046,0;3.2823,-3.5786,0;0,3.0104,0;3.5948,-7.5927,0;1.5812,-4.476,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.312,10.9503,0;-2.4958,10.9891,0;-4.3964,8.6808,0;-4.2389,9.3337,0;-3.7483,8.8074,0;-3.4435,9.3042,0;-2.0426,9.5608,0;-1.6466,9.1126,0;-1.3835,9.4711,0;-1.0882,8.873,0;-2.1961,6.9909,0;-2.8542,6.9315,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.5625,9.8673,0;-2.1182,9.8281,0;-3.8771,7.5233,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.1934,-1.7924,0;-.433,7.7604,0;.433,6.2604,0; |
Duplicates | CHEMBL5199821 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199821.sdf |