CHEMBL100447 (464) |
Formula | C29H26Cl2N2O2 |
MW | 505.44 |
InChIKey | UJKDXGDSNOCPJP-OKPOJWAQNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 35 |
Number_Rings | 5 |
Number_Bonds | 65 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 6.88 |
logP | 7.7032 |
PSA | 49.41 |
MR | 146.38 |
ABS | 0.17 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -19.39384 |
PM7_Total_Energy_ev | -5409.6902 |
PM7_Electronic_Energy_ev | -50051.02446 |
PM7_Dipole_Debye | 7.23806 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.822 |
PM7_LUMO_Energy_ev | -1.089 |
PM7_COSMO_Area_square_ang | 474.88 |
PM7_COSMO_Volue_cubic_ang | 589.38 |
PM7_Electron_Affinity_ev | 1.089 |
PM7_Ionization_Energy_ev | 8.822 |
PM7_Energy_Gap_ev | 7.733 |
PM7_Global_Hardness_ev | 3.8665 |
PM7_Global_Softness_ev | 0.258631837579206 |
PM7_Chemical_Potential_ev | -4.9555 |
PM7_Electronigativity_ev | 4.9555 |
PM7_Back_Donation_Energy_ev | -0.966625 |
PM7_Electrophilicity_ev | 3.175608463726885 |
OPENEYE_Name | 2,6-dichloro-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide |
SMILES | c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5c(cccc5Cl)Cl |
Canonical_SMILES | O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1c(Cl)cccc1Cl |
InChI | 1/C29H26Cl2N2O2/c30-23-8-6-9-24(31)26(23)27(34)32-22-13-11-20(12-14-22)28(35)33-18-17-29(15-4-1-5-16-29)19-21-7-2-3-10-25(21)33/h2-4,6-15H,1,5,16-19H2,(H,32,34)/f/h32H |
InChI_3D | 1S/C29H26Cl2N2O2/c30-23-8-6-9-24(31)26(23)27(34)32-22-13-11-20(12-14-22)28(35)33-18-17-29(15-4-1-5-16-29)19-21-7-2-3-10-25(21)33/h2-4,6-15H,1,5,16-19H2,(H,32,34)/t29-/m1/s1 |
AuxInfo | 1/1/N:24,1,2,19,25,3,6,10,11,7,4,5,8,9,20,26,27,28,23,12,14,16,17,18,15,13,22,21,29,34,35,31,30,33,32/E:(8,9)(11,12)(13,14)(23,24)(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d4;s5;d3;s3;s4d5;;d6;d7s14;s8d9;s10d13;d11s13;;d19;s12;s13;s14;s19;s24;s25;;s27;s20s23s26s27;s15s21s28;s16s22;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;.8675,.4975,0;0,2.0104,0;5.5115,10.2871,0;5.9428,9.3848,0;5.8676,5.3682,0;1.735,2.0001,0;6.377,8.5573,0;4.5145,10.3648,0;3.9488,9.5402,0;4.38,8.6379,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;5.8705,6.3682,0;1.7379,3.0001,0;6.7321,4.8656,0;2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;-1.3012,1.7514,0;5.7944,10.6994,0;6.4412,9.346,0;6.8281,8.7729,0;6.2672,9.0451,0;4.6394,10.8489,0;4.0594,10.5717,0;3.5919,9.8904,0;3.542,9.2495,0;3.8983,8.5039,0;4.4283,8.1403,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;1.3057,3.2514,0; |
Duplicates | CHEMBL100447 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100447.sdf |