CompChem-Database: details for selected entry

ChEBI2668_s0_p7_t0 (747)

FormulaC20H26ClN2O5
MW409.89
InChIKeyHTIQEAQVCYTUBX-IBKLLOKGNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms54
Number_Heavy_Atoms28
Number_Rings2
Number_Bonds55
Rotat_Bonds10
Unbranched_Chain5
Chiral_Centers1
ONatoms7
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors4
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.95
logP1.8783
PSA101.5
MR110.184
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-25.55446
PM7_Total_Energy_ev-4916.19883
PM7_Electronic_Energy_ev-42178.56398
PM7_Dipole_Debye36.95969
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.511
PM7_LUMO_Energy_ev-4.454
PM7_COSMO_Area_square_ang403.33
PM7_COSMO_Volue_cubic_ang481.03
PM7_Electron_Affinity_ev4.454
PM7_Ionization_Energy_ev10.511
PM7_Energy_Gap_ev6.057
PM7_Global_Hardness_ev3.0285
PM7_Global_Softness_ev0.3301964668978042
PM7_Chemical_Potential_ev-7.4825
PM7_Electronigativity_ev7.4825
PM7_Back_Donation_Energy_ev-0.757125
PM7_Electrophilicity_ev9.2434879065544
OPENEYE_Name2-[[(4~{R})-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylammonium
SMILESc1ccc(c(c1)C2C(=C(NC(=C2C(=O)OCC)COCC[NH3+])C)C(=O)OC)Cl
Canonical_SMILESCCOC(=O)C1=C(COCC[NH3+])NC(=C([C@H]1c1ccccc1Cl)C(=O)OC)C
InChI1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/p+1/fC20H26ClN2O5/h22H/q+1
InChI_3D1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/p+1/t17-/m1/s1
AuxInfo1/1/N:15,14,16,19,1,2,3,4,18,20,17,9,5,6,10,7,13,8,11,12,28,22,21,23,24,25,27,26/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;s5s7s8;s9;;;s10;;s15;s18;s9s10;s18;d11;d12;s11s16;s12s19;s17s20;s6;s1;s2;s3;s4;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;;-2.3856,2.3732,0;4.3301,-.5075,0;-2.5966,-1.505,0;1.735,2.0001,0;4.3375,3.4925,0;3.4648,-.0063,0;3.47,2.995,0;0,2.0104,0;5.205,3.9899,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;2.6025,2.4976,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;1.4863,2.4339,0;1.9837,1.5664,0;4.0888,3.9262,0;4.5862,3.0587,0;3.2142,-.4389,0;3.7155,.4264,0;3.7187,2.5613,0;3.2213,3.4288,0;0,2.5104,0;4.9563,4.4237,0;5.4537,3.5562,0;5.6387,4.2386,0;
DuplicatesChEBI2668_s0_p7_t0;ChEBI2669_m1_s0_p7_t0;ChEBI53795_p7_t0;ChEBI53796_p7_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p7_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p7_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2668_s0_p7_t0.sdf