CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197598 (2540475)

Formula C₁₉H₁₅N₃O₇

MW 397.34

InChIKey JECFLAIKLDGRCL-BSXSWZSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.4028

PSA 162.85

MR 98.5343

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.323

PM7_Total_Energy_ev -5160.69756

PM7_Electronic_Energy_ev -36215.97722

PM7_Dipole_Debye 3.50295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 399.12

PM7_COSMO_Volue_cubic_ang 433.15

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -5.66

PM7_Electronigativity_ev 5.66

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 3.807416211076777

OPENEYE_Name 5-[3-[4-(2-carboxyethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-benzoic acid

SMILES c1cc(ccc1c2nc(on2)c3ccc(c(c3)C(=O)O)O)C(=O)NCCC(=O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cc1)c1noc(n1)c1ccc(c(c1)C(=O)O)O

InChI 1/C19H15N3O7/c23-14-6-5-12(9-13(14)19(27)28)18-21-16(22-29-18)10-1-3-11(4-2-10)17(26)20-8-7-15(24)25/h1-6,9,23H,7-8H2,(H,20,26)(H,24,25)(H,27,28)/f/h20,24,27H

InChI_3D 1S/C19H15N3O7/c23-14-6-5-12(9-13(14)19(27)28)18-21-16(22-29-18)10-1-3-11(4-2-10)17(26)20-8-7-15(24)25/h1-6,9,23H,7-8H2,(H,20,26)(H,24,25)(H,27,28)

AuxInfo 1/1/N:1,2,4,5,3,6,18,19,7,8,10,9,11,12,17,13,15,14,16,22,20,21,27,25,29,23,24,28,26/E:(1,2)(3,4)(24,25)(27,28)/F:1,2,4,5,3,6,18,19,7,8,10,9,11,12,17,13,15,14,16,22,20,21,27,29,25,23,28,24,26/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;s9;s10;s11;;s17;s18;s13d14;d13;s15s19;d15;d16;d17;s14s21;s12;s16;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s22;s27;s28;s29;/rC:1.5812,-.7035,0;.1763,-1.7216,0;-3.0001,.5888,0;2.171,-1.5174,0;.7662,-2.5356,0;-3.9563,.899,0;-2.4647,2.2391,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-3.4208,2.5493,0;-4.1714,1.8809,0;;-1.308,.9518,0;2.3533,-3.2473,0;-3.6262,3.528,0;5.1084,-5.5732,0;4.5216,-4.7634,0;3.9348,-3.9537,0;-1.0015,0,0;.3118,.9518,0;3.348,-3.144,0;1.9455,-4.1604,0;-2.8814,4.1953,0;4.7006,-6.4862,0;-.5007,1.5426,0;-5.1226,2.1895,0;-4.5765,3.8395,0;6.1031,-5.4698,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.8953,.0999,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3267,.5632,0;-2.0927,2.5733,0;4.1167,-5.0569,0;4.9265,-4.47,0;3.5299,-4.2471,0;4.3397,-3.6603,0;3.5519,-2.6875,0;-5.4941,1.8548,0;-4.6792,4.3288,0;6.3965,-5.8747,0;

Duplicates CHEMBL5197598

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197598.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197598.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197598.sdf

Formula	C₁₉H₁₅N₃O₇
MW	397.34
InChIKey	JECFLAIKLDGRCL-BSXSWZSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.4028
PSA	162.85
MR	98.5343
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.323
PM7_Total_Energy_ev	-5160.69756
PM7_Electronic_Energy_ev	-36215.97722
PM7_Dipole_Debye	3.50295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	399.12
PM7_COSMO_Volue_cubic_ang	433.15
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-5.66
PM7_Electronigativity_ev	5.66
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	3.807416211076777
OPENEYE_Name	5-[3-[4-(2-carboxyethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1c2nc(on2)c3ccc(c(c3)C(=O)O)O)C(=O)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)c1noc(n1)c1ccc(c(c1)C(=O)O)O
InChI	1/C19H15N3O7/c23-14-6-5-12(9-13(14)19(27)28)18-21-16(22-29-18)10-1-3-11(4-2-10)17(26)20-8-7-15(24)25/h1-6,9,23H,7-8H2,(H,20,26)(H,24,25)(H,27,28)/f/h20,24,27H
InChI_3D	1S/C19H15N3O7/c23-14-6-5-12(9-13(14)19(27)28)18-21-16(22-29-18)10-1-3-11(4-2-10)17(26)20-8-7-15(24)25/h1-6,9,23H,7-8H2,(H,20,26)(H,24,25)(H,27,28)
AuxInfo	1/1/N:1,2,4,5,3,6,18,19,7,8,10,9,11,12,17,13,15,14,16,22,20,21,27,25,29,23,24,28,26/E:(1,2)(3,4)(24,25)(27,28)/F:1,2,4,5,3,6,18,19,7,8,10,9,11,12,17,13,15,14,16,22,20,21,27,29,25,23,28,24,26/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;s9;s10;s11;;s17;s18;s13d14;d13;s15s19;d15;d16;d17;s14s21;s12;s16;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s22;s27;s28;s29;/rC:1.5812,-.7035,0;.1763,-1.7216,0;-3.0001,.5888,0;2.171,-1.5174,0;.7662,-2.5356,0;-3.9563,.899,0;-2.4647,2.2391,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7665,-2.4376,0;-3.4208,2.5493,0;-4.1714,1.8809,0;;-1.308,.9518,0;2.3533,-3.2473,0;-3.6262,3.528,0;5.1084,-5.5732,0;4.5216,-4.7634,0;3.9348,-3.9537,0;-1.0015,0,0;.3118,.9518,0;3.348,-3.144,0;1.9455,-4.1604,0;-2.8814,4.1953,0;4.7006,-6.4862,0;-.5007,1.5426,0;-5.1226,2.1895,0;-4.5765,3.8395,0;6.1031,-5.4698,0;1.7844,-.2467,0;-.3211,-1.7726,0;-2.8953,.0999,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3267,.5632,0;-2.0927,2.5733,0;4.1167,-5.0569,0;4.9265,-4.47,0;3.5299,-4.2471,0;4.3397,-3.6603,0;3.5519,-2.6875,0;-5.4941,1.8548,0;-4.6792,4.3288,0;6.3965,-5.8747,0;
Duplicates	CHEMBL5197598
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197598.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197598.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197598.sdf