| DB17383_p0_t1 (13434) |
| Formula | C22H26N9O |
| MW | 432.51 |
| InChIKey | VXLAKHWYGRKCGI-MNFJRVJKNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 5 |
| Number_Bonds | 62 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 5 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.74 |
| logP | 2.6603 |
| PSA | 119.06 |
| MR | 131.264 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 256.11133 |
| PM7_Total_Energy_ev | -5015.80524 |
| PM7_Electronic_Energy_ev | -42678.01976 |
| PM7_Dipole_Debye | 28.24191 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.064 |
| PM7_LUMO_Energy_ev | -3.853 |
| PM7_COSMO_Area_square_ang | 452.76 |
| PM7_COSMO_Volue_cubic_ang | 510.51 |
| PM7_Electron_Affinity_ev | 3.853 |
| PM7_Ionization_Energy_ev | 10.064 |
| PM7_Energy_Gap_ev | 6.211 |
| PM7_Global_Hardness_ev | 3.1055 |
| PM7_Global_Softness_ev | 0.32200933827080985 |
| PM7_Chemical_Potential_ev | -6.9585 |
| PM7_Electronigativity_ev | 6.9585 |
| PM7_Back_Donation_Energy_ev | -0.776375 |
| PM7_Electrophilicity_ev | 7.79596236515859 |
| OPENEYE_Name | ~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1~{H}-pyrazole-5-carboxamide |
| SMILES | c1cc(ccc1C[NH+]2CCN(CC2)C)NC(=O)c3c(cn[nH]3)Nc4c5cc[nH]c5ncn4 |
| Canonical_SMILES | CN1CC[NH+](CC1)Cc1ccc(cc1)NC(=O)c1[nH]ncc1Nc1ncnc2c1cc[nH]2 |
| InChI | 1/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28)/p+1/fC22H26N9O/h23,27-29,31H/q+1 |
| InChI_3D | 1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28)/p+1 |
| AuxInfo | 1/1/N:21,1,2,3,4,5,7,17,18,19,20,6,22,8,10,11,9,12,13,14,15,16,26,24,25,23,30,29,27,28,31,32/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;;s5;s1d2;s3d4;s6;d12;d9;s9;s13;;;s17;s18;;s10;d6;d8s14;s8d15;s7s14;s13s23;s17s18s21;s12s15;s11s16;s19s20s22;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s26;s27;s29;s30;s31;/rC:.1851,5.3771,0;-.976,6.6664,0;-.5619,4.7045,0;-1.723,5.9937,0;;-3.6058,1.2914,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.0258,6.3547,0;-1.5197,5.0093,0;-2.6918,1.6969,0;-2.7978,2.6928,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.0547,3.362,0;1.3659,9.8123,0;3.0843,9.5744,0;1.2281,8.8167,0;2.9465,8.5788,0;2.4305,11.1768,0;.7173,7.0239,0;-4.2788,2.0316,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.7773,2.9021,0;2.2934,10.1862,0;-1.8258,1.1969,0;-2.2628,4.3401,0;2.0176,8.195,0;-1.1037,3.0531,0;.6608,5.2234,0;-1.0793,7.1556,0;-.4564,4.2157,0;-2.1981,6.1496,0;.1545,.4755,0;-3.709,.8021,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.2619,10.3014,0;.8662,9.7943,0;3.5603,9.4212,0;3.3173,10.0167,0;.7525,8.9712,0;.9925,8.3757,0;3.0533,8.0903,0;3.4461,8.5982,0;2.9258,11.1082,0;1.9353,11.2454,0;2.4991,11.672,0;.3827,7.3954,0;1.0519,6.6524,0;.1545,-2.1049,0;-3.9806,3.3589,0;-1.3928,1.4469,0;-2.7383,4.4946,0;2.2843,7.772,0; |
| Duplicates | DB17383_p0_t1;DB17383_p7_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p0_t1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p0_t1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p0_t1.sdf |