CompChem-Database: details for selected entry

CHEMBL100208_s0_p0 (229)

FormulaC8H13NO4
MW187.2
InChIKeyPXEVNXZXYGZPTF-QIQUEDJNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms26
Number_Heavy_Atoms13
Number_Rings1
Number_Bonds26
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers4
ONatoms5
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors3
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP-4.04
logP0.4554
PSA100.62
MR44.745
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-164.53735
PM7_Total_Energy_ev-2525.67653
PM7_Electronic_Energy_ev-14076.65818
PM7_Dipole_Debye1.87122
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.148
PM7_LUMO_Energy_ev0.349
PM7_COSMO_Area_square_ang209.47
PM7_COSMO_Volue_cubic_ang228.4
PM7_Electron_Affinity_ev-0.349
PM7_Ionization_Energy_ev10.148
PM7_Energy_Gap_ev10.497
PM7_Global_Hardness_ev5.2485
PM7_Global_Softness_ev0.1905306277984186
PM7_Chemical_Potential_ev-4.8995
PM7_Electronigativity_ev4.8995
PM7_Back_Donation_Energy_ev-1.312125
PM7_Electrophilicity_ev2.2868534104982374
OPENEYE_Name(1~{S},2~{S},3~{S})-2-[(1~{S})-1-amino-1-carboxy-ethyl]-3-methyl-cyclopropanecarboxylic acid
SMILESC(=O)(C1C(C1C(C(=O)O)(C)N)C)O
Canonical_SMILESOC(=O)[C@H]1[C@H]([C@@H]1[C@@](C(=O)O)(N)C)C
InChI1/C8H13NO4/c1-3-4(6(10)11)5(3)8(2,9)7(12)13/h3-5H,9H2,1-2H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D1S/C8H13NO4/c1-3-4(6(10)11)5(3)8(2,9)7(12)13/h3-5H,9H2,1-2H3,(H,10,11)(H,12,13)/t3-,4+,5+,8+/m1/s1
AuxInfo1/1/N:6,7,4,3,5,1,2,8,9,10,12,11,13/E:(10,11)(12,13)/F:6,7,4,3,5,1,2,8,9,12,10,13,11/rA:26cCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s3;s3s4;s4;;s2s5s7;s8;d1;d2;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s9;s9;s12;s13;/rC:-.1733,-.9849,0;-1.6073,2.6351,0;;1,0,0;.5,.8682,0;2.6449,.5973,0;-.1985,2.7589,0;-.841,1.9926,0;-1.4835,1.2263,0;-1.1129,-1.3272,0;-1.434,3.62,0;.593,-1.6274,0;-2.5468,2.2927,0;-.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;-.5816,3.0801,0;.1847,2.4376,0;.1228,3.142,0;-1.3123,.7565,0;-1.9759,1.313,0;.5063,-2.1198,0;-2.93,2.614,0;
DuplicatesCHEMBL100208_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100208_s0_p0.sdf