CHEMBL5199577_t0 (2542554) |
Formula | C28H26N4O6S2 |
MW | 578.66 |
InChIKey | FLRYAQUEAHDTTG-WUSLAWIHNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 66 |
Number_Heavy_Atoms | 40 |
Number_Rings | 6 |
Number_Bonds | 71 |
Rotat_Bonds | 11 |
Unbranched_Chain | 8 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 4 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 3.13 |
logP | 6.3122 |
PSA | 174.82 |
MR | 155.427 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -119.64584 |
PM7_Total_Energy_ev | -6658.83113 |
PM7_Electronic_Energy_ev | -68434.80901 |
PM7_Dipole_Debye | 3.70121 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.283 |
PM7_LUMO_Energy_ev | -2.061 |
PM7_COSMO_Area_square_ang | 459.61 |
PM7_COSMO_Volue_cubic_ang | 641.95 |
PM7_Electron_Affinity_ev | 2.061 |
PM7_Ionization_Energy_ev | 9.283 |
PM7_Energy_Gap_ev | 7.222 |
PM7_Global_Hardness_ev | 3.611 |
PM7_Global_Softness_ev | 0.27693159789531985 |
PM7_Chemical_Potential_ev | -5.672 |
PM7_Electronigativity_ev | 5.672 |
PM7_Back_Donation_Energy_ev | -0.90275 |
PM7_Electrophilicity_ev | 4.454664081971753 |
OPENEYE_Name | 2-oxo-~{N}-[6-[(2-oxo-1~{H}-benzo[cd]indol-6-yl)sulfonylamino]hexyl]-1~{H}-benzo[cd]indole-6-sulfonamide |
SMILES | c1cc2c3c(c1)C(=O)Nc3ccc2S(=O)(=O)NCCCCCCNS(=O)(=O)c4ccc5c6c4cccc6C(=O)N5 |
Canonical_SMILES | O=c1[nH]c2c3c1cccc3c(cc2)S(=O)(=O)NCCCCCCNS(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2 |
InChI | 1/C28H26N4O6S2/c33-27-19-9-5-7-17-23(13-11-21(31-27)25(17)19)39(35,36)29-15-3-1-2-4-16-30-40(37,38)24-14-12-22-26-18(24)8-6-10-20(26)28(34)32-22/h5-14,29-30H,1-4,15-16H2,(H,31,33)(H,32,34)/f/h31-32H |
InChI_3D | 1S/C28H26N4O6S2/c33-27-19-9-5-7-17-23(13-11-21(31-27)25(17)19)39(35,36)29-15-3-1-2-4-16-30-40(37,38)24-14-12-22-26-18(24)8-6-10-20(26)28(34)32-22/h5-14,29-30H,1-4,15-16H2,(H,31,33)(H,32,34) |
AuxInfo | 1/1/N:23,24,25,26,1,2,3,4,5,6,7,8,9,10,27,28,11,12,15,16,17,18,19,20,13,14,21,22,31,32,29,30,33,34,35,36,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)/gE:(1,2)/F:m/E:m/CRV:39.6,40.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s3;s4;s11;s12;d5s13;d6s14;s7d13;s8d14;s9d11;s10d12;s15;s16;;s23;s23;s24;s25;s26;s17s21;s18s22;s27;s28;d21;d22;;;;;s19s31d35d36;s20s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;/rC:;-.9049,-9.9764,0;.8707,-.4993,0;-1.7756,-9.4771,0;0,1.0089,0;-.9049,-10.9853,0;3.4848,1.0014,0;-4.3897,-10.9778,0;3.4805,-.0074,0;-4.3854,-9.969,0;1.7371,0,0;-2.642,-9.9764,0;1.7393,1.0052,0;-2.6442,-10.9816,0;.8707,1.5184,0;-1.7756,-11.4948,0;2.6132,1.498,0;-3.5181,-11.4744,0;2.6039,-.5053,0;-3.5088,-9.4711,0;.8761,2.5245,0;-1.781,-12.5009,0;-.018,-4.7406,0;-.8868,-5.2358,0;.8508,-4.2455,0;-1.7557,-5.7309,0;1.7196,-3.7504,0;-2.6245,-6.226,0;2.6262,2.5061,0;-3.5311,-12.4825,0;2.5884,-3.2553,0;-3.4933,-6.7211,0;.1746,3.2372,0;-1.0795,-13.2136,0;3.5941,-2.2609,0;1.5941,-2.2497,0;-4.4989,-7.7155,0;-2.4989,-7.7267,0;2.5941,-2.2553,0;-3.4989,-7.7211,0;-.4326,-.2506,0;-.4722,-9.7258,0;.8712,-.9993,0;-1.7761,-8.9771,0;-.4337,1.2576,0;-.4711,-11.234,0;3.9176,1.2517,0;-4.8225,-11.2281,0;3.9121,-.2598,0;-4.8169,-9.7166,0;-.2656,-4.3062,0;.2295,-5.175,0;-.6393,-5.6702,0;-1.1344,-4.8014,0;.6032,-3.8111,0;1.0984,-4.6799,0;-1.5081,-6.1653,0;-2.0032,-5.2965,0;1.4721,-3.316,0;1.9672,-4.1848,0;-2.3769,-6.6604,0;-2.872,-5.7916,0;2.9839,2.8555,0;-3.8887,-12.8319,0;3.02,-3.5077,0;-3.9249,-6.4687,0; |
Duplicates | CHEMBL5199577_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199577_t0.sdf |