CHEMBL100434_p7 (456) |
Formula | C25H30N5O2 |
MW | 432.54 |
InChIKey | FXCQFMQQYXADPE-VWGPVQRMNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 62 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 66 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.19 |
logP | 3.3338 |
PSA | 78.33 |
MR | 138.078 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 134.47619 |
PM7_Total_Energy_ev | -4990.90724 |
PM7_Electronic_Energy_ev | -43572.66485 |
PM7_Dipole_Debye | 2.48549 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.826 |
PM7_LUMO_Energy_ev | -3.716 |
PM7_COSMO_Area_square_ang | 458.95 |
PM7_COSMO_Volue_cubic_ang | 529.98 |
PM7_Electron_Affinity_ev | 3.716 |
PM7_Ionization_Energy_ev | 10.826 |
PM7_Energy_Gap_ev | 7.11 |
PM7_Global_Hardness_ev | 3.555 |
PM7_Global_Softness_ev | 0.2812939521800281 |
PM7_Chemical_Potential_ev | -7.271 |
PM7_Electronigativity_ev | 7.271 |
PM7_Back_Donation_Energy_ev | -0.88875 |
PM7_Electrophilicity_ev | 7.435645710267229 |
OPENEYE_Name | 3-[2-[4-(4-isopropylphenyl)piperazin-1-ium-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione |
SMILES | c1ccc2c(c1)c3c([nH]2)c(=O)n(c(=O)[nH]3)CC[NH+]4CCN(CC4)c5ccc(cc5)C(C)C |
Canonical_SMILES | CC(c1ccc(cc1)N1CC[NH+](CC1)CCn1c(=O)[nH]c2c(c1=O)[nH]c1c2cccc1)C |
InChI | 1/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/p+1/fC25H30N5O2/h27-28H/q+1 |
InChI_3D | 1S/C25H29N5O2/c1-17(2)18-7-9-19(10-8-18)29-14-11-28(12-15-29)13-16-30-24(31)23-22(27-25(30)32)20-5-3-4-6-21(20)26-23/h3-10,17,26H,11-16H2,1-2H3,(H,27,32)/p+1 |
AuxInfo | 1/1/N:21,22,1,2,3,6,4,5,7,8,19,20,24,17,18,23,25,10,12,9,11,13,14,15,16,26,27,30,28,29,31,32/E:(1,2)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;s14;;;;s17;s18;;;;s23;s10s21s22;s11s14;s13s16;s12s17s18;s15s16s23;s19s20s24;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;/rC:.3065,-.9587,0;;1.2916,-1.175,0;12.1732,-2.2067,0;13.0042,-.6837,0;.6786,.7423,0;11.2908,-1.7252,0;12.1218,-.2022,0;1.9631,-.4291,0;13.0254,-1.6835,0;1.6566,.5296,0;11.2607,-.7205,0;2.9631,-.4326,0;3.2835,.528,0;4.2719,.7349,0;4.6229,-.9863,0;9.5306,-.7646,0;10.3615,.7582,0;8.6483,-.2832,0;9.4792,1.2396,0;15.0406,-1.6439,0;14.0827,-3.3995,0;5.9234,.1734,0;6.9033,.3727,0;14.5616,-2.5217,0;2.4666,1.122,0;3.631,-1.1862,0;10.3828,-.2415,0;4.9434,-.0258,0;8.6182,.7213,0;4.5871,1.6839,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;12.186,-2.7065,0;13.4315,-.4239,0;.527,1.2188,0;10.8647,-1.9868,0;12.1113,.2977,0;9.8618,-1.1392,0;9.2189,-1.1556,0;10.5216,1.2319,0;10.8557,.6824,0;8.4895,-.7574,0;8.1536,-.2102,0;9.1501,1.6161,0;9.792,1.6297,0;14.6017,-1.4044,0;15.4795,-1.8833,0;15.2801,-1.2049,0;14.5216,-3.639,0;13.6437,-3.16,0;13.8432,-3.8384,0;6.023,-.3166,0;5.8237,.6634,0;6.8037,.8626,0;7.0029,-.1173,0;15.0006,-2.7612,0;2.4659,1.622,0;3.4721,-1.6603,0;8.4368,1.1872,0; |
Duplicates | CHEMBL100434_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100434_p7.sdf |