CHEMBL5199874 (2542868) |
Formula | C15H15NO |
MW | 225.29 |
InChIKey | KPRJCVSPNXWXHQ-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 17 |
Number_Rings | 3 |
Number_Bonds | 34 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.94 |
logP | 3.3824 |
PSA | 23.47 |
MR | 74.054 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 0.82164 |
PM7_Total_Energy_ev | -2526.20377 |
PM7_Electronic_Energy_ev | -17077.63183 |
PM7_Dipole_Debye | 1.97079 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.271 |
PM7_LUMO_Energy_ev | -0.307 |
PM7_COSMO_Area_square_ang | 251.53 |
PM7_COSMO_Volue_cubic_ang | 279.38 |
PM7_Electron_Affinity_ev | 0.307 |
PM7_Ionization_Energy_ev | 8.271 |
PM7_Energy_Gap_ev | 7.964 |
PM7_Global_Hardness_ev | 3.982 |
PM7_Global_Softness_ev | 0.25113008538422904 |
PM7_Chemical_Potential_ev | -4.289 |
PM7_Electronigativity_ev | 4.289 |
PM7_Back_Donation_Energy_ev | -0.9955 |
PM7_Electrophilicity_ev | 2.3098343797086893 |
OPENEYE_Name | (5~{R})-4,5-dimethyl-6~{H}-phenanthridin-8-ol |
SMILES | c1cc-2c(c(c1)C)N(Cc3c2ccc(c3)O)C |
Canonical_SMILES | Oc1ccc2c(c1)CN(c1c2cccc1C)C |
InChI | 1/C15H15NO/c1-10-4-3-5-14-13-7-6-12(17)8-11(13)9-16(2)15(10)14/h3-8,17H,9H2,1-2H3 |
InChI_3D | 1S/C15H15NO/c1-10-4-3-5-14-13-7-6-12(17)8-11(13)9-16(2)15(10)14/h3-8,17H,9H2,1-2H3 |
AuxInfo | 1/0/N:14,15,1,4,2,5,3,6,13,10,9,12,7,8,11,16,17/rA:32cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2s7;s6d7;d4;d8s10;s5d6;s9;s10;;s11s13s15;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:.4981,-.8737,0;1.5058,-.8814,0;3.5212,-.8973,0;;4.5328,-.9029,0;4.5383,.8534,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;.5098,.866,0;1.5098,.8605,0;5.0414,-.0275,0;3.0288,1.7326,0;-.3546,2.3876,0;1.5231,2.6011,0;2.0203,1.7335,0;6.0414,-.0312,0;.2453,-1.3051,0;1.754,-1.3155,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;4.7889,1.2861,0;2.9435,2.2253,0;3.4996,1.9011,0;-.7893,2.1406,0;.0801,2.6346,0;-.6016,2.8224,0;1.9569,2.8497,0;1.0893,2.3525,0;1.2745,3.0349,0;6.293,.4009,0; |
Duplicates | CHEMBL5199874 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199874.sdf |