CHEMBL100365_t0 (387) |
Formula | C13H13N3O |
MW | 227.27 |
InChIKey | LSIGCJUZUYMUAK-HCKMINDGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 17 |
Number_Rings | 3 |
Number_Bonds | 32 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.17 |
logP | 2.4439 |
PSA | 50.94 |
MR | 68.251 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 40.41417 |
PM7_Total_Energy_ev | -2624.83761 |
PM7_Electronic_Energy_ev | -17023.23245 |
PM7_Dipole_Debye | 0.49517 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.454 |
PM7_LUMO_Energy_ev | -1.159 |
PM7_COSMO_Area_square_ang | 249.49 |
PM7_COSMO_Volue_cubic_ang | 266.73 |
PM7_Electron_Affinity_ev | 1.159 |
PM7_Ionization_Energy_ev | 8.454 |
PM7_Energy_Gap_ev | 7.295 |
PM7_Global_Hardness_ev | 3.6475 |
PM7_Global_Softness_ev | 0.27416038382453733 |
PM7_Chemical_Potential_ev | -4.8065 |
PM7_Electronigativity_ev | 4.8065 |
PM7_Back_Donation_Energy_ev | -0.911875 |
PM7_Electrophilicity_ev | 3.1668872172721043 |
OPENEYE_Name | 3,7,8-trimethylimidazo[4,5-b]quinolin-2-ol |
SMILES | c1cc2c(cc3c(n2)n(c(n3)O)C)c(c1C)C |
Canonical_SMILES | Cc1ccc2c(c1C)cc1c(n2)n(c(n1)O)C |
InChI | 1/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)/f/h17H |
InChI_3D | 1S/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17) |
AuxInfo | 1/1/N:11,12,13,1,2,3,5,6,4,7,8,9,10,14,15,16,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s4d5;s2s4;s3;d8;;s5;s6;;d7s9;s8d10;s9s10s13;s10;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;/rC:;.8679,.5078,0;2.6037,-1.5046,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,-1.5035,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-.8653,-1.5069,0;.8676,-2.5035,0;4.7406,1.2617,0;2.6012,.5067,0;4.4307,-1.3199,0;4.4313,.3108,0;6.0234,-.505,0;-.4337,.2487,0;.8679,1.0078,0;2.6029,-2.0046,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-1.298,-1.7575,0;1.3676,-2.5037,0;.8674,-3.0035,0;.3676,-2.5033,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;6.2735,-.0721,0; |
Duplicates | CHEMBL100365_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.sdf |