CHEMBL100066_p0_t0 (69) |
Formula | C15H16ClN5O3 |
MW | 349.78 |
InChIKey | NEYIAWIOWQSPRS-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 41 |
Number_Heavy_Atoms | 24 |
Number_Rings | 4 |
Number_Bonds | 44 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 2 |
ONatoms | 8 |
HB_Donor | 0 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.7 |
logP | 2.5033 |
PSA | 100.68 |
MR | 93.5435 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 33.13637 |
PM7_Total_Energy_ev | -4137.88463 |
PM7_Electronic_Energy_ev | -30702.61417 |
PM7_Dipole_Debye | 6.36473 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.236 |
PM7_LUMO_Energy_ev | -2.078 |
PM7_COSMO_Area_square_ang | 330.48 |
PM7_COSMO_Volue_cubic_ang | 379.6 |
PM7_Electron_Affinity_ev | 2.078 |
PM7_Ionization_Energy_ev | 9.236 |
PM7_Energy_Gap_ev | 7.158 |
PM7_Global_Hardness_ev | 3.579 |
PM7_Global_Softness_ev | 0.2794076557697681 |
PM7_Chemical_Potential_ev | -5.657 |
PM7_Electronigativity_ev | 5.657 |
PM7_Back_Donation_Energy_ev | -0.89475 |
PM7_Electrophilicity_ev | 4.470752863928472 |
OPENEYE_Name | 6-chloro-3-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-7-nitro-1,2,3-benzotriazin-4-one |
SMILES | c1c2c(cc(c1Cl)[N+](=O)[O-])nnn(c2=O)C3CC4CCC(C3)N4C |
Canonical_SMILES | CN1[C@@H]2CC[C@H]1C[C@@H](C2)n1nnc2c(c1=O)cc(c(c2)[N](=O)O)Cl |
InChI | 1/C15H16ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3 |
InChI_3D | 1S/C15H17ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3,(H,23,24)/t8-,9+,10- |
AuxInfo | 1/0/N:15,8,9,10,11,1,2,12,13,14,3,6,4,5,7,24,16,17,19,18,20,22,21,23/E:(2,3)(4,5)(8,9)(23,24)/CRV:21.5/rA:40cCCCCCCCCCCCCCCCNNNNN+O-OOClHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;s8;;;s8s10;s9s11;s10s11;;s4;d16;s7s14s17;s12s13s15;s5;s20;d7;d20;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;;-.0013,1.0057,0;-2.6069,1.5113,0;-3.0131,5.0067,0;-2.2211,4.3961,0;-5.558,3.5255,0;-4.788,3.1393,0;-4.8482,4.7827,0;-3.8623,4.1593,0;-4.9929,1.8741,0;-5.6563,7.0815,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-5.2352,6.1744,0;.866,-.5001,0;1.7321,-.0002,0;-2.6069,2.5113,0;.8658,-1.5001,0;.8646,1.5059,0;-.8749,2.0102,0;-.8711,-1.0011,0;-2.615,5.3092,0;-3.2012,5.47,0;-2.0263,3.9356,0;-1.8253,4.7015,0;-5.9217,3.8686,0;-5.9784,3.2548,0;-4.468,2.7552,0;-4.2881,3.1287,0;-5.3446,4.8432,0;-3.6276,3.7178,0;-5.3785,1.5559,0;-5.2028,7.292,0;-6.1098,6.8709,0;-5.8668,7.535,0; |
Duplicates | CHEMBL100066_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100066_p0_t0.sdf |