CHEMBL5199941_p0 (2542934) |
Formula | C27H28N6O2 |
MW | 468.56 |
InChIKey | AMADCPJGBSNNOL-LKHHGCNMNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 35 |
Number_Rings | 6 |
Number_Bonds | 68 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.68 |
logP | 4.7588 |
PSA | 86.38 |
MR | 144.221 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 57.63266 |
PM7_Total_Energy_ev | -5400.09182 |
PM7_Electronic_Energy_ev | -52474.31564 |
PM7_Dipole_Debye | 3.56976 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.531 |
PM7_LUMO_Energy_ev | -0.531 |
PM7_COSMO_Area_square_ang | 451.71 |
PM7_COSMO_Volue_cubic_ang | 567.69 |
PM7_Electron_Affinity_ev | 0.531 |
PM7_Ionization_Energy_ev | 7.531 |
PM7_Energy_Gap_ev | 7 |
PM7_Global_Hardness_ev | 3.5 |
PM7_Global_Softness_ev | 0.2857142857142857 |
PM7_Chemical_Potential_ev | -4.031 |
PM7_Electronigativity_ev | 4.031 |
PM7_Back_Donation_Energy_ev | -0.875 |
PM7_Electrophilicity_ev | 2.321280142857143 |
OPENEYE_Name | 7-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one |
SMILES | c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5C)N6CCN(CC6)C)C(=O)CC2 |
Canonical_SMILES | CN1CCN(CC1)c1ccc(c(c1)C)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2 |
InChI | 1/C27H28N6O2/c1-17-16-19(33-14-12-32(2)13-15-33)7-8-21(17)29-27-30-25-20(10-11-28-25)26(31-27)35-23-5-3-4-18-6-9-22(34)24(18)23/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/f/h28-29H |
InChI_3D | 1S/C27H28N6O2/c1-17-16-19(33-14-12-32(2)13-15-33)7-8-21(17)29-27-30-25-20(10-11-28-25)26(31-27)35-23-5-3-4-18-6-9-22(34)24(18)23/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31) |
AuxInfo | 1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,12,11,13,9,14,19,15,10,16,17,18,30,33,28,29,32,31,34,35/E:(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d7;s4d12;d5s10;d9;s9;;s10;s11;s19s20;;;s22;s23;s12;;s16d18;d17s18;s8s16;s13s22s23;s24s25s27;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9545,.5614,0;-5.0832,.06,0;-3.5567,1.1937,0;;-6.8199,-.9424,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-5.9486,-1.4438,0;-6.8184,.0576,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-7.6837,1.5564,0;-8.549,.0528,0;-8.5549,2.0577,0;-9.4202,.5541,0;-5.9502,-2.4438,0;-10.2941,2.0578,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6851,.5564,0;-9.4274,1.5591,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9559,1.0614,0;-4.6513,.3119,0;-3.5558,.6937,0;.1545,.4755,0;-7.2529,-1.1924,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-7.1914,1.4694,0;-7.5129,2.0263,0;-8.8695,-.331,0;-8.2264,-.3292,0;-8.2333,2.4406,0;-8.8753,2.4415,0;-9.913,.6384,0;-9.5896,.0837,0;-5.4502,-2.4446,0;-6.4502,-2.443,0;-5.9509,-2.9438,0;-10.5435,1.6245,0;-10.0447,2.4912,0;-10.7275,2.3072,0;.1545,-2.1049,0;-3.5584,-2.318,0; |
Duplicates | CHEMBL5199941_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199941_p0.sdf |