CompChem-Database: details for selected entry

CHEMBL102765 (2886)

FormulaC22H22Cl2N3O8P
MW558.31
InChIKeyNIDUTTNSDGHCTD-WEMPBZJVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms58
Number_Heavy_Atoms36
Number_Rings3
Number_Bonds60
Rotat_Bonds15
Unbranched_Chain1
Chiral_Centers2
ONatoms11
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations2
XLogP30
XLogP3.09
logP4.3404
PSA181.89
MR129.512
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-337.81631
PM7_Total_Energy_ev-6631.87719
PM7_Electronic_Energy_ev-59520.94355
PM7_Dipole_Debye2.95381
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.958
PM7_LUMO_Energy_ev-0.924
PM7_COSMO_Area_square_ang449.77
PM7_COSMO_Volue_cubic_ang614.98
PM7_Electron_Affinity_ev0.924
PM7_Ionization_Energy_ev8.958
PM7_Energy_Gap_ev8.034
PM7_Global_Hardness_ev4.017
PM7_Global_Softness_ev0.24894199651481205
PM7_Chemical_Potential_ev-4.941
PM7_Electronigativity_ev4.941
PM7_Back_Donation_Energy_ev-1.00425
PM7_Electrophilicity_ev3.038770351008215
OPENEYE_Name(3~{R})-4-[[(1~{S})-1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-4-oxo-3-[(4-phosphonooxyphenyl)methyl]butanoic acid
SMILESc1cc(ccc1CC(C(=O)NC(c2nc(no2)Cc3ccc(c(c3)Cl)Cl)C)CC(=O)O)OP(=O)(O)O
Canonical_SMILESOC(=O)C[C@H](C(=O)N[C@H](c1onc(n1)Cc1ccc(c(c1)Cl)Cl)C)Cc1ccc(cc1)OP(=O)(O)O
InChI1/C22H22Cl2N3O8P/c1-12(22-26-19(27-34-22)10-14-4-7-17(23)18(24)9-14)25-21(30)15(11-20(28)29)8-13-2-5-16(6-3-13)35-36(31,32)33/h2-7,9,12,15H,8,10-11H2,1H3,(H,25,30)(H,28,29)(H2,31,32,33)/f/h25,28,31-32H
InChI_3D1S/C22H22Cl2N3O8P/c1-12(22-26-19(27-34-22)10-14-4-7-17(23)18(24)9-14)25-21(30)15(11-20(28)29)8-13-2-5-16(6-3-13)35-36(31,32)33/h2-7,9,12,15H,8,10-11H2,1H3,(H,25,30)(H,28,29)(H2,31,32,33)/t12-,15+/m0/s1
AuxInfo1/1/N:17,1,2,3,4,5,6,19,7,18,20,21,8,9,22,10,11,12,13,16,15,14,35,36,25,23,24,27,30,26,28,31,32,29,33,34/E:(2,3)(5,6)(28,29)(31,32,33)/F:17,1,2,3,4,5,6,19,7,18,20,21,8,9,22,10,11,12,13,16,15,14,35,36,25,23,24,30,27,26,31,32,28,29,33,34/E:(2,3)(5,6)(31,32)/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOPClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;;;;s9s13;s8;s16;s14s17;s15s19s20;s13d14;d13;s15s21;d15;d16;;s14s24;s16;;;s10;d28s31s32s33;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s30;s31;s32;/rC:-4.4192,5.5016,0;-4.9547,3.8513,0;2.1684,-1.5176,0;-5.3753,5.8118,0;-5.9108,4.1615,0;2.7588,-2.3248,0;.765,-2.5378,0;-4.2137,4.5229,0;1.1736,-1.6195,0;-6.126,5.1434,0;2.3502,-3.2431,0;1.3512,-3.3544,0;;-1.308,.9518,0;-2.62,2.9545,0;-1.6941,5.808,0;-3.2104,1.5691,0;.5868,-.8097,0;-3.2626,4.2143,0;-2.0027,4.8568,0;-2.2592,1.2604,0;-2.3114,3.9057,0;-1.0015,0,0;.3118,.9518,0;-1.9506,2.2116,0;-3.5981,2.7462,0;-.7161,6.0163,0;-8.2072,7.6396,0;-.5007,1.5426,0;-2.3636,6.5509,0;-8.9769,6.4532,0;-7.0208,6.8698,0;-7.7906,5.6835,0;-7.9989,6.6615,0;2.9405,-4.0503,0;.9447,-4.268,0;-4.0473,5.8358,0;-4.8498,3.3624,0;2.3717,-1.0607,0;-5.4781,6.3012,0;-6.2813,3.8257,0;3.256,-2.2716,0;.2676,-2.5888,0;-3.3647,1.0935,0;-3.0561,2.0446,0;-3.686,1.7234,0;.1819,-1.1031,0;.9917,-.5163,0;-3.1082,4.6899,0;-3.4169,3.7387,0;-1.5272,4.7025,0;-2.4783,5.0112,0;-2.4135,.7848,0;-1.8358,3.7513,0;-1.4615,2.3158,0;-2.2092,7.0265,0;-9.3117,6.8246,0;-6.8665,7.3454,0;
DuplicatesCHEMBL102765
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102765.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102765.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102765.sdf