CHEMBL5199652_p0 (2542638) |
Formula | C32H31FN6O |
MW | 534.64 |
InChIKey | PQUDAZVAENEODK-ZYMSVLFVNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 71 |
Number_Heavy_Atoms | 40 |
Number_Rings | 7 |
Number_Bonds | 77 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.77 |
logP | 5.4079 |
PSA | 69.19 |
MR | 166.291 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 73.94723 |
PM7_Total_Energy_ev | -6224.89004 |
PM7_Electronic_Energy_ev | -58978.37653 |
PM7_Dipole_Debye | 7.04576 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.445 |
PM7_LUMO_Energy_ev | -0.988 |
PM7_COSMO_Area_square_ang | 536.07 |
PM7_COSMO_Volue_cubic_ang | 638.95 |
PM7_Electron_Affinity_ev | 0.988 |
PM7_Ionization_Energy_ev | 8.445 |
PM7_Energy_Gap_ev | 7.457 |
PM7_Global_Hardness_ev | 3.7285 |
PM7_Global_Softness_ev | 0.2682043717312592 |
PM7_Chemical_Potential_ev | -4.7165 |
PM7_Electronigativity_ev | 4.7165 |
PM7_Back_Donation_Energy_ev | -0.932125 |
PM7_Electrophilicity_ev | 2.9831530441196192 |
OPENEYE_Name | 6-fluoro-2-[4-[[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one |
SMILES | c1ccc(cc1)n2c(cc(n2)C)N3CCN(CC3)Cc4ccc(cc4)c5c6c7c(cc(cc7[nH]5)F)C(=O)NCC6 |
Canonical_SMILES | Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)CN1CCN(CC1)c1cc(nn1c1ccccc1)C |
InChI | 1/C32H31FN6O/c1-21-17-29(39(36-21)25-5-3-2-4-6-25)38-15-13-37(14-16-38)20-22-7-9-23(10-8-22)31-26-11-12-34-32(40)27-18-24(33)19-28(35-31)30(26)27/h2-10,17-19,35H,11-16,20H2,1H3,(H,34,40)/f/h34H |
InChI_3D | 1S/C32H31FN6O/c1-21-17-29(39(36-21)25-5-3-2-4-6-25)38-15-13-37(14-16-38)20-22-7-9-23(10-8-22)31-26-11-12-34-32(40)27-18-24(33)19-28(35-31)30(26)27/h2-10,17-19,35H,11-16,20H2,1H3,(H,34,40) |
AuxInfo | 1/1/N:31,1,2,3,8,9,6,7,4,5,25,26,29,30,27,28,12,10,11,32,22,17,14,20,19,16,15,18,23,13,21,24,40,36,34,33,38,37,35,39/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;;s4d5;d10s13;s13;s6d7;s11d13;d8s9;s10d11;s14d16;s12;d12;s15;s16;s25;;;s27;s28;s22;s17;d22;s18s21;s19s23s33;s24s26;s23s27s28;s29s30s32;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s34;s36;/rC:5.2545,-.9226,0;4.5132,-.2514,0;5.0496,-1.9014,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;3.5572,-.5623,0;4.0937,-2.2122,0;.3674,9.7939,0;1.8674,8.9279,0;.0565,-2.0853,0;.3674,8.0618,0;.8674,5.523,0;-.1326,8.9279,0;.0584,7.1108,0;.8674,3.5126,0;1.3674,8.0618,0;3.3426,-1.5442,0;1.3674,9.7939,0;.8674,6.523,0;.3668,-3.0358,0;.8674,-1.4976,0;-1.1214,9.0769,0;-.9535,6.8362,0;-1.7798,7.3995,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2223,-3.8439,0;.8674,2.5126,0;1.3672,-3.0405,0;1.6764,7.1108,0;1.6784,-2.0853,0;-1.8545,8.3967,0;.8674,-.4976,0;.8674,1.5126,0;-1.4162,10.0325,0;1.8674,10.6599,0;5.73,-.768,0;4.6177,.2375,0;5.4218,-2.2354,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;3.1866,-.2267,0;3.9913,-2.7016,0;.1174,10.2269,0;2.3674,8.9279,0;-.4191,-1.9308,0;-.7035,6.4032,0;-1.32,6.4961,0;-1.9624,6.9341,0;-2.2742,7.4741,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1817,-4.1385,0;-.6263,-3.5494,0;-.5168,-4.2479,0;1.3674,2.5126,0;.3674,2.5126,0;2.1519,6.9563,0;-2.3199,8.5794,0; |
Duplicates | CHEMBL5199652_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199652_p0.sdf |