CHEMBL100306_t0 (329) |
Formula | C26H27N7O |
MW | 453.55 |
InChIKey | NXIBPZUSRNXHCL-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 34 |
Number_Rings | 6 |
Number_Bonds | 66 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.76 |
logP | 4.3788 |
PSA | 75.1 |
MR | 141.439 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 169.49444 |
PM7_Total_Energy_ev | -5151.96686 |
PM7_Electronic_Energy_ev | -48667.98098 |
PM7_Dipole_Debye | 7.09438 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.285 |
PM7_LUMO_Energy_ev | -0.736 |
PM7_COSMO_Area_square_ang | 457.08 |
PM7_COSMO_Volue_cubic_ang | 539.39 |
PM7_Electron_Affinity_ev | 0.736 |
PM7_Ionization_Energy_ev | 8.285 |
PM7_Energy_Gap_ev | 7.549 |
PM7_Global_Hardness_ev | 3.7745 |
PM7_Global_Softness_ev | 0.26493575307987816 |
PM7_Chemical_Potential_ev | -4.5105 |
PM7_Electronigativity_ev | 4.5105 |
PM7_Back_Donation_Energy_ev | -0.943625 |
PM7_Electrophilicity_ev | 2.6950073188501786 |
OPENEYE_Name | 4-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2~{H}-pyridazino[4,5-b]indole |
SMILES | c1ccc2c(c1)c-3c([nH]nc(c3n2)n4c(cc(n4)C)C)N5CCN(CC5)c6ccccc6OC |
Canonical_SMILES | COc1ccccc1N1CCN(CC1)c1[nH]nc(c2c1c1ccccc1n2)n1nc(cc1C)C |
InChI | 1/C26H27N7O/c1-17-16-18(2)33(30-17)26-24-23(19-8-4-5-9-20(19)27-24)25(28-29-26)32-14-12-31(13-15-32)21-10-6-7-11-22(21)34-3/h4-11,16,28H,12-15H2,1-3H3 |
InChI_3D | 1S/C26H27N7O/c1-17-16-18(2)33(30-17)26-24-23(19-8-4-5-9-20(19)27-24)25(28-29-26)32-14-12-31(13-15-32)21-10-6-7-11-22(21)34-3/h4-11,16,28H,12-15H2,1-3H3 |
AuxInfo | 1/0/N:24,25,26,1,2,3,4,5,6,7,8,20,21,22,23,9,14,15,10,11,12,13,16,18,17,19,28,31,29,27,32,33,30,34/E:(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;s9;d9;s10;d16;s16;s18;;;s20;s21;s14;s15;;d14;s11d18;d19;s15s19s27;s17s29;s12s20s21;s17s22s23;s13s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-.3205,-.9605,0;;-.9067,-6.8427,0;-1.574,-7.5876,0;-1.3124,-1.1604,0;-.6715,.7607,0;-1.2127,-5.8906,0;-2.5571,-7.3782,0;-4.5577,3.3429,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.1958,-5.6813,0;-2.873,-6.424,0;-5.5102,3.0386,0;-3.9751,2.5283,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-3.4797,-4.5207,0;-1.828,-3.9901,0;-3.7871,-3.5638,0;-2.1355,-3.0332,0;-6.3145,3.6328,0;-2.9751,2.522,0;-4.5205,-6.9586,0;-5.5212,2.0383,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-4.6369,-.9329,0;-2.5017,-4.7292,0;-3.1165,-2.8153,0;-3.8511,-6.2157,0;.0106,-1.3351,0;.49,.0996,0;-.4177,-6.9468,0;-1.419,-8.0629,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-.8774,-5.5196,0;-2.8907,-7.7507,0;-4.4002,3.8175,0;-3.4979,-5.0204,0;-3.975,-4.5891,0;-1.3856,-3.7573,0;-1.5223,-4.3857,0;-4.2289,-3.7979,0;-4.0952,-3.17,0;-2.1144,-2.5336,0;-1.64,-2.9662,0;-6.0174,4.035,0;-6.6116,3.2307,0;-6.7166,3.9299,0;-2.9783,2.022,0;-2.972,3.022,0;-2.4752,2.5188,0;-4.1491,-7.2933,0;-4.892,-6.6239,0;-4.8552,-7.3301,0;-4.9736,-1.3026,0; |
Duplicates | CHEMBL100306_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100306_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100306_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100306_t0.sdf |