CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103722_s0 (3832)

Formula C₁₉H₂₀N₂O₅

MW 356.38

InChIKey LRKAQINIHXCVHD-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.5372

PSA 115.73

MR 93.3622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.71112

PM7_Total_Energy_ev -4451.70506

PM7_Electronic_Energy_ev -34917.36498

PM7_Dipole_Debye 2.75253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 348.62

PM7_COSMO_Volue_cubic_ang 429.68

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 8.896

PM7_Global_Hardness_ev 4.448

PM7_Global_Softness_ev 0.22482014388489208

PM7_Chemical_Potential_ev -5.39

PM7_Electronigativity_ev 5.39

PM7_Back_Donation_Energy_ev -1.112

PM7_Electrophilicity_ev 3.2657486510791367

OPENEYE_Name 4-[[[(2~{R})-2-benzyl-3-(hydroxyamino)-2-methyl-3-oxo-propanoyl]amino]methyl]benzoic acid

SMILES c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)C(=O)O)(C(=O)NO)C

Canonical_SMILES ONC(=O)[C@@](C(=O)NCc1ccc(cc1)C(=O)O)(Cc1ccccc1)C

InChI 1/C19H20N2O5/c1-19(18(25)21-26,11-13-5-3-2-4-6-13)17(24)20-12-14-7-9-15(10-8-14)16(22)23/h2-10,26H,11-12H2,1H3,(H,20,24)(H,21,25)(H,22,23)/f/h20-22H

InChI_3D 1S/C19H20N2O5/c1-19(18(25)21-26,11-13-5-3-2-4-6-13)17(24)20-12-14-7-9-15(10-8-14)16(22)23/h2-10,26H,11-12H2,1H3,(H,20,24)(H,21,25)(H,22,23)/t19-/m1/s1

AuxInfo 1/1/N:16,1,2,3,6,7,8,9,4,5,17,18,11,12,10,13,14,15,19,20,21,22,25,23,24,26/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:16,1,2,3,6,7,8,9,4,5,17,18,11,12,10,13,14,15,19,20,21,25,22,23,24,26/E:(3,4)(5,6)(7,8)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s11;s12;s14s15s16s17;s14s18;s15;d13;d14;d15;s13;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s20;s21;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;5.0129,4.0089,0;5.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;4.0077,4.0089,0;4.0077,5.7439,0;5.5104,4.8764,0;0,2.0104,0;3.5,4.8764,0;6.5104,4.8764,0;1,4.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;2.5,4.8764,0;0,4.0104,0;1.5,4.8764,0;-1.5,4.8764,0;7.0104,4.0104,0;1.5,3.1444,0;-1.5,3.1444,0;7.0104,5.7425,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.2635,3.5763,0;5.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.759,3.5752,0;3.759,6.1777,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;2.5,4.3764,0;2.5,5.3764,0;1.25,5.3094,0;-2,4.8764,0;7.5104,5.7425,0;-1.25,6.1755,0;

Duplicates CHEMBL103722_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103722_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103722_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103722_s0.sdf

Formula	C₁₉H₂₀N₂O₅
MW	356.38
InChIKey	LRKAQINIHXCVHD-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.5372
PSA	115.73
MR	93.3622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.71112
PM7_Total_Energy_ev	-4451.70506
PM7_Electronic_Energy_ev	-34917.36498
PM7_Dipole_Debye	2.75253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	348.62
PM7_COSMO_Volue_cubic_ang	429.68
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	8.896
PM7_Global_Hardness_ev	4.448
PM7_Global_Softness_ev	0.22482014388489208
PM7_Chemical_Potential_ev	-5.39
PM7_Electronigativity_ev	5.39
PM7_Back_Donation_Energy_ev	-1.112
PM7_Electrophilicity_ev	3.2657486510791367
OPENEYE_Name	4-[[[(2~{R})-2-benzyl-3-(hydroxyamino)-2-methyl-3-oxo-propanoyl]amino]methyl]benzoic acid
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)C(=O)O)(C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@@](C(=O)NCc1ccc(cc1)C(=O)O)(Cc1ccccc1)C
InChI	1/C19H20N2O5/c1-19(18(25)21-26,11-13-5-3-2-4-6-13)17(24)20-12-14-7-9-15(10-8-14)16(22)23/h2-10,26H,11-12H2,1H3,(H,20,24)(H,21,25)(H,22,23)/f/h20-22H
InChI_3D	1S/C19H20N2O5/c1-19(18(25)21-26,11-13-5-3-2-4-6-13)17(24)20-12-14-7-9-15(10-8-14)16(22)23/h2-10,26H,11-12H2,1H3,(H,20,24)(H,21,25)(H,22,23)/t19-/m1/s1
AuxInfo	1/1/N:16,1,2,3,6,7,8,9,4,5,17,18,11,12,10,13,14,15,19,20,21,22,25,23,24,26/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:16,1,2,3,6,7,8,9,4,5,17,18,11,12,10,13,14,15,19,20,21,25,22,23,24,26/E:(3,4)(5,6)(7,8)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s11;s12;s14s15s16s17;s14s18;s15;d13;d14;d15;s13;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s20;s21;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;5.0129,4.0089,0;5.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;4.0077,4.0089,0;4.0077,5.7439,0;5.5104,4.8764,0;0,2.0104,0;3.5,4.8764,0;6.5104,4.8764,0;1,4.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;2.5,4.8764,0;0,4.0104,0;1.5,4.8764,0;-1.5,4.8764,0;7.0104,4.0104,0;1.5,3.1444,0;-1.5,3.1444,0;7.0104,5.7425,0;-1,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.2635,3.5763,0;5.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.759,3.5752,0;3.759,6.1777,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;2.5,4.3764,0;2.5,5.3764,0;1.25,5.3094,0;-2,4.8764,0;7.5104,5.7425,0;-1.25,6.1755,0;
Duplicates	CHEMBL103722_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103722_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103722_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103722_s0.sdf