CompChem-Database: details for selected entry

CHEMBL5199882 (2542877)

FormulaC23H22N2O4
MW390.44
InChIKeyVLRVJBVOJDYBIN-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms51
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds54
Rotat_Bonds8
Unbranched_Chain7
Chiral_Centers0
ONatoms6
HB_Donor0
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP3.17
logP3.5259
PSA74.76
MR116.036
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-76.91063
PM7_Total_Energy_ev-4674.63912
PM7_Electronic_Energy_ev-37064.29237
PM7_Dipole_Debye10.48633
PM7_Point_GroupC2
PM7_HOMO_Energy_ev-9.218
PM7_LUMO_Energy_ev-1.212
PM7_COSMO_Area_square_ang411.64
PM7_COSMO_Volue_cubic_ang472.57
PM7_Electron_Affinity_ev1.212
PM7_Ionization_Energy_ev9.218
PM7_Energy_Gap_ev8.006
PM7_Global_Hardness_ev4.003
PM7_Global_Softness_ev0.2498126405196103
PM7_Chemical_Potential_ev-5.215
PM7_Electronigativity_ev5.215
PM7_Back_Donation_Energy_ev-1.00075
PM7_Electrophilicity_ev3.396980389707719
OPENEYE_Name1-[7-(2,3-dioxoindolin-1-yl)heptyl]indoline-2,3-dione
SMILESc1ccc2c(c1)C(=O)C(=O)N2CCCCCCCN3c4ccccc4C(=O)C3=O
Canonical_SMILESO=C1C(=O)c2c(N1CCCCCCCN1c3ccccc3C(=O)C1=O)cccc2
InChI1/C23H22N2O4/c26-20-16-10-4-6-12-18(16)24(22(20)28)14-8-2-1-3-9-15-25-19-13-7-5-11-17(19)21(27)23(25)29/h4-7,10-13H,1-3,8-9,14-15H2
InChI_3D1S/C23H22N2O4/c26-20-16-10-4-6-12-18(16)24(22(20)28)14-8-2-1-3-9-15-25-19-13-7-5-11-17(19)21(27)23(25)29/h4-7,10-13H,1-3,8-9,14-15H2
AuxInfo1/0/N:17,18,19,1,2,3,4,20,21,5,6,7,8,22,23,9,10,11,12,13,14,15,16,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13;s14;;s17;s17;s18;s19;s20;s21;s11s15s22;s12s16s23;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;7.8596,10.2423,0;0,1.0058,0;7.8596,9.2365,0;.868,-.4978,0;6.9916,10.7401,0;.868,1.5138,0;6.9916,8.7285,0;1.736,-.0012,0;6.1236,10.2435,0;1.736,1.0058,0;6.1236,9.2365,0;2.6938,-.3125,0;5.1658,10.5548,0;3.2858,.5023,0;4.5738,9.74,0;3.9298,5.1211,0;3.6208,4.1701,0;4.2388,6.0722,0;3.3118,3.219,0;4.5478,7.0233,0;3.0028,2.268,0;4.8568,7.9743,0;2.6938,1.3169,0;5.1658,8.9254,0;3.0028,-1.2636,0;4.8569,11.5059,0;4.2858,.5024,0;3.5738,9.7399,0;-.4327,-.2506,0;8.2923,10.4929,0;-.4337,1.2545,0;8.2934,8.9878,0;.8677,-.9978,0;6.9919,11.2401,0;.868,2.0138,0;6.9916,8.2285,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7633,6.2267,0;4.7144,5.9177,0;3.7873,3.0645,0;2.8363,3.3735,0;4.0723,7.1778,0;5.0234,6.8688,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3813,8.1288,0;5.3324,7.8198,0;
DuplicatesCHEMBL5199882
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.sdf