CHEMBL100457 (477) |
Formula | C32H35Cl2N9O4 |
MW | 680.59 |
InChIKey | UYVBQKJKPKWIEU-AHZOPGHKNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 82 |
Number_Heavy_Atoms | 47 |
Number_Rings | 4 |
Number_Bonds | 85 |
Rotat_Bonds | 18 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 13 |
HB_Donor | 4 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 13 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 1.47 |
logP | 4.99638 |
PSA | 158.22 |
MR | 182.613 |
ABS | 0.17 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -42.1939 |
PM7_Total_Energy_ev | -7792.91582 |
PM7_Electronic_Energy_ev | -73445.37477 |
PM7_Dipole_Debye | 8.36682 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.316 |
PM7_LUMO_Energy_ev | -0.283 |
PM7_COSMO_Area_square_ang | 684.25 |
PM7_COSMO_Volue_cubic_ang | 777.05 |
PM7_Electron_Affinity_ev | 0.283 |
PM7_Ionization_Energy_ev | 8.316 |
PM7_Energy_Gap_ev | 8.033 |
PM7_Global_Hardness_ev | 4.0165 |
PM7_Global_Softness_ev | 0.24897298643097224 |
PM7_Chemical_Potential_ev | -4.2995 |
PM7_Electronigativity_ev | 4.2995 |
PM7_Back_Donation_Energy_ev | -1.004125 |
PM7_Electrophilicity_ev | 2.301219998755135 |
OPENEYE_Name | 4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-~{N}-[5-[[5-(2-cyanoethylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide |
SMILES | C(#N)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4ccc(cc4)N(CCCl)CCCl |
Canonical_SMILES | ClCCN(c1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC#N)CCCl |
InChI | 1/C32H35Cl2N9O4/c1-40-19-23(15-26(40)30(45)36-12-4-11-35)38-32(47)28-17-24(20-42(28)3)39-31(46)27-16-22(18-41(27)2)37-29(44)21-5-7-25(8-6-21)43(13-9-33)14-10-34/h5-8,15-20H,4,9-10,12-14H2,1-3H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46)/f/h36-39H |
InChI_3D | 1S/C32H35Cl2N9O4/c1-40-19-23(15-26(40)30(45)36-12-4-11-35)38-32(47)28-17-24(20-42(28)3)39-31(46)27-16-22(18-41(27)2)37-29(44)21-5-7-25(8-6-21)43(13-9-33)14-10-34/h5-8,15-20H,4,9-10,12-14H2,1-3H3,(H,36,45)(H,37,44)(H,38,47)(H,39,46) |
AuxInfo | 1/1/N:26,24,25,27,2,3,4,5,31,32,1,28,29,30,8,6,7,9,11,10,12,14,16,15,13,19,17,18,20,23,21,22,46,47,33,40,37,39,38,36,34,35,41,42,45,43,44/E:(5,6)(7,8)(9,10)(13,14)(33,34)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;;s2d3;s4d5;s6d9;s7d10;s8d11;d6;d7;d8;s12;s17;s18;s19;;;;s1;s27;;;s29;s30;t1;s9s17s24;s10s18s25;s11s19s26;s14s20;s15s21;s16s22;s23s28;s13s29s30;d20;d21;d22;d23;s31;s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;s40;/rC:-9.9117,-5.813,0;4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;-3.761,.3096,0;-6.9826,-1.6557,0;1.3133,.9518,0;-3.2605,1.8524,0;-7.4869,-.1142,0;3.1698,-1.5161,0;4.3495,-3.144,0;1.0015,0,0;-2.9517,.8996,0;-6.6762,-.7023,0;-.3065,.9518,0;-4.5694,.8982,0;-7.9825,-1.6564,0;2.583,-.7064,0;-1.2577,1.2604,0;-5.5198,.5873,0;-8.5673,-2.4675,0;.4993,2.5426,0;-4.8554,2.6583,0;-9.2505,-.4025,0;-9.3269,-5.0019,0;-8.7421,-4.1907,0;5.9309,-3.8504,0;4.5285,-4.8668,0;6.9256,-3.7471,0;4.1206,-5.7798,0;-10.4966,-6.6242,0;.5008,1.5426,0;-4.2651,1.8512,0;-8.298,-.707,0;1.5883,-.8097,0;-2.0006,.591,0;-5.7257,-.3913,0;-8.1573,-3.3796,0;4.9363,-3.9537,0;2.9908,.2067,0;-1.466,2.2385,0;-6.2643,1.2549,0;-9.5622,-2.3666,0;7.9202,-3.6437,0;3.7128,-6.6929,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;-3.7609,-.1904,0;-6.6879,-2.0597,0;1.789,1.1056,0;-2.9667,2.257,0;-7.4879,.3858,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-4.4518,2.9535,0;-5.259,2.3632,0;-5.1506,3.0619,0;-9.4027,-.8788,0;-9.0983,.0737,0;-9.7268,-.2503,0;-9.7325,-4.7095,0;-8.9213,-5.2943,0;-9.1477,-3.8983,0;-8.3365,-4.4831,0;5.9826,-4.3477,0;5.8793,-3.3531,0;4.0719,-4.6629,0;4.985,-5.0707,0;6.9773,-4.2444,0;6.8739,-3.2497,0;3.6641,-5.5759,0;4.5771,-5.9837,0;1.3844,-1.2663,0;-1.8964,.102,0;-5.3535,-.7251,0;-7.6598,-3.43,0; |
Duplicates | CHEMBL100457 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100457.sdf |