CompChem-Database: details for selected entry

CHEMBL100190_s0 (210)

FormulaC25H29N5O2
MW431.54
InChIKeyDJFOZVOJJFSISR-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms61
Number_Heavy_Atoms32
Number_Rings4
Number_Bonds64
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers2
ONatoms7
HB_Donor0
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP0.93
logP2.66638
PSA80.54
MR132.694
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol15.54848
PM7_Total_Energy_ev-4982.65124
PM7_Electronic_Energy_ev-45251.2418
PM7_Dipole_Debye6.85783
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.078
PM7_LUMO_Energy_ev-0.649
PM7_COSMO_Area_square_ang453.92
PM7_COSMO_Volue_cubic_ang540.99
PM7_Electron_Affinity_ev0.649
PM7_Ionization_Energy_ev9.078
PM7_Energy_Gap_ev8.429
PM7_Global_Hardness_ev4.2145
PM7_Global_Softness_ev0.23727607070826906
PM7_Chemical_Potential_ev-4.8635
PM7_Electronigativity_ev4.8635
PM7_Back_Donation_Energy_ev-1.053625
PM7_Electrophilicity_ev2.806220459129197
OPENEYE_Name(2~{S})-2-(2-methyl-3-pyridyl)-2-[4-[(3~{S})-3-(2-oxopyrrolidin-1-yl)-3-phenyl-propanoyl]piperazin-1-yl]acetonitrile
SMILESC(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N4C(=O)CCC4
Canonical_SMILESN#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](N1CCCC1=O)c1ccccc1
InChI1/C25H29N5O2/c1-19-21(9-5-11-27-19)23(18-26)28-13-15-29(16-14-28)25(32)17-22(20-7-3-2-4-8-20)30-12-6-10-24(30)31/h2-5,7-9,11,22-23H,6,10,12-17H2,1H3
InChI_3D1S/C25H29N5O2/c1-19-21(9-5-11-27-19)23(18-26)28-13-15-29(16-14-28)25(32)17-22(20-7-3-2-4-8-20)30-12-6-10-24(30)31/h2-5,7-9,11,22-23H,6,10,12-17H2,1H3/t22-,23+/m0/s1
AuxInfo1/0/N:22,2,3,4,5,16,6,7,8,15,9,17,20,21,18,19,23,1,12,10,11,25,24,13,14,26,27,30,29,28,31,32/E:(3,4)(7,8)(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;s13;s15;s16;;;s18;s19;s12;s14;s1s11;s10s23;t1;d9s12;s13s17s25;s14s18s19;s20s21s24;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s25;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;2.5873,-3.5176,0;2.5847,-5.2526,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;;-.8675,1.5027,0;4.0989,-4.3873,0;.8675,.4975,0;.8675,1.5027,0;8.1896,-3.585,0;5.8518,-2.3898,0;9.1415,-3.8914,0;9.1415,-4.8929,0;8.1898,-5.2048,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;7.5989,-4.3924,0;4.3375,-1.5126,0;2.5981,-.505,0;7.8809,-2.6339,0;6.7185,-1.8911,0;1.5885,-4.3837,0;2.3373,-3.0846,0;2.3335,-5.6849,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;0,-.5,0;-1.3012,1.7514,0;9.6388,-3.9432,0;9.2445,-3.4022,0;9.2463,-5.3818,0;9.6387,-4.8402,0;7.757,-5.4553,0;8.394,-5.6612,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;
DuplicatesCHEMBL100190_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100190_s0.sdf