CHEMBL100333_t0 (355) |
Formula | C28H24N6O4S |
MW | 540.6 |
InChIKey | JRWNGSOUJJAUPR-YFIMJSJINA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 39 |
Number_Rings | 5 |
Number_Bonds | 67 |
Rotat_Bonds | 9 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 10 |
HB_Donor | 5 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 7 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 3.35 |
logP | 6.3955 |
PSA | 181.44 |
MR | 148.245 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 2.42581 |
PM7_Total_Energy_ev | -6236.37604 |
PM7_Electronic_Energy_ev | -56733.12905 |
PM7_Dipole_Debye | 3.1981 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.153 |
PM7_LUMO_Energy_ev | -0.679 |
PM7_COSMO_Area_square_ang | 519.68 |
PM7_COSMO_Volue_cubic_ang | 607.53 |
PM7_Electron_Affinity_ev | 0.679 |
PM7_Ionization_Energy_ev | 8.153 |
PM7_Energy_Gap_ev | 7.474 |
PM7_Global_Hardness_ev | 3.737 |
PM7_Global_Softness_ev | 0.2675943270002676 |
PM7_Chemical_Potential_ev | -4.416 |
PM7_Electronigativity_ev | 4.416 |
PM7_Back_Donation_Energy_ev | -0.93425 |
PM7_Electrophilicity_ev | 2.609185978057265 |
OPENEYE_Name | 3-amino-~{N}-[(1~{R})-2-oxo-1-phenyl-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-2~{H}-indazole-5-carboxamide |
SMILES | c1ccc(cc1)C(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)NC(=O)c4ccc5c(c4)c([nH]n5)N |
Canonical_SMILES | O=C([C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)c(N)[nH]n2)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N |
InChI | 1/C28H24N6O4S/c29-26-22-16-19(12-15-23(22)33-34-26)27(35)32-25(18-6-2-1-3-7-18)28(36)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,37)38/h1-16,25H,(H,31,36)(H,32,35)(H3,29,33,34)(H2,30,37,38)/f/h31-32,34H,29-30H2 |
InChI_3D | 1S/C28H24N6O4S/c29-26-22-16-19(12-15-23(22)33-34-26)27(35)32-25(18-6-2-1-3-7-18)28(36)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,37)38/h1-16,25H,(H,31,36)(H,32,35)(H3,29,33,34)(H2,30,37,38)/t25-/m1/s1 |
AuxInfo | 1/1/N:1,3,4,2,5,10,11,6,15,7,8,9,13,14,12,16,18,21,20,23,19,17,22,24,28,25,26,27,31,32,33,34,29,30,35,36,37,38,39/E:(2,3)(6,7)(10,11)(13,14)(37,38)/F:m/E:m/CRV:39.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;d9;d7;s8;s5;;s16;s7d8;d6s18;s9d16;d10s11;s12s17;s13d14;d15s19;d17;s20;;s21s27;d22;s25s29;s25;;s23s27;s26s28;d26;d27;;;s24s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s30;s31;s31;s32;s32;s33;s34;/rC:.1555,-5.2564,0;-7.1229,3.8417,0;.6568,-4.3911,0;-.8445,-5.2607,0;-6.6292,4.7114,0;-6.6216,2.9764,0;-3.7393,1.4708,0;-5.2406,.6012,0;0,1.0058,0;.153,-3.5213,0;-1.3483,-4.3909,0;.868,1.5137,0;-3.2355,.6009,0;-4.7368,-.2687,0;-5.624,4.7158,0;.868,-.4979,0;1.736,-.0013,0;-4.7393,1.4665,0;-5.6164,2.9808,0;;-.8521,-3.5167,0;1.736,1.0058,0;-3.7317,-.2732,0;-5.1125,3.8505,0;2.6938,-.3126,0;-.8653,-.5012,0;-2.2305,-1.1371,0;-1.7292,-2.0024,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;-3.1125,3.8592,0;-3.2305,-1.1385,0;-.8639,-1.5012,0;-1.732,-.0024,0;-1.7317,-.2704,0;-4.1169,4.8548,0;-4.1082,2.8548,0;-4.1125,3.8548,0;.4061,-5.6891,0;-7.6229,3.8396,0;1.1568,-4.3911,0;-1.0933,-5.6944,0;-6.8817,5.1429,0;-6.8704,2.5427,0;-3.4905,1.9045,0;-5.7406,.6012,0;-.4337,1.2545,0;.4037,-3.0886,0;-1.8483,-4.393,0;.868,2.0137,0;-2.7355,.6031,0;-4.9875,-.7013,0;-5.3772,5.1506,0;.8677,-.9979,0;-2.1619,-2.253,0;3.7858,.5022,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-2.8644,4.2933,0;-2.8607,3.4273,0;-3.4799,-1.5719,0;-.4306,-1.7506,0; |
Duplicates | CHEMBL100333_t0;CHEMBL101787_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t0.sdf |