CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110221 (11040)

Formula C₈H₈N₂O₄

MW 196.16

InChIKey TYDQMRMSGDRPON-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.2431

PSA 84.06

MR 47.8082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.75376

PM7_Total_Energy_ev -2641.15476

PM7_Electronic_Energy_ev -13908.96609

PM7_Dipole_Debye 3.61318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 209.27

PM7_COSMO_Volue_cubic_ang 209.6

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 3.1149960437514546

OPENEYE_Name (4~{R})-2-(2-furyl)-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1cc(oc1)C2=NC(CO2)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccco1

InChI 1/C8H8N2O4/c11-7(10-12)5-4-14-8(9-5)6-2-1-3-13-6/h1-3,5,12H,4H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8N2O4/c11-7(10-12)5-4-14-8(9-5)6-2-1-3-13-6/h1-3,5,12H,4H2,(H,10,11)/t5-/m1/s1

AuxInfo 1/1/N:1,2,3,7,8,4,6,5,9,10,11,14,12,13/F:m/rA:22cCCCCCCCCNNOOOOHHHHHHHH/rB:s1;d1;d2;s4;;;s6s7;d5s8;s6;d6;s3s4;s5s7;s10;s1;s2;s3;s7;s7;s8;s10;s14;/rC:3.5778,2.2116,0;2.5763,2.2115,0;3.8844,1.2598,0;2.2646,1.2597,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;3.0771,.6689,0;.5007,1.5426,0;1.1205,-2.3968,0;3.8722,2.6157,0;2.2829,2.6163,0;4.36,1.1055,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL110221

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110221.sdf

Formula	C₈H₈N₂O₄
MW	196.16
InChIKey	TYDQMRMSGDRPON-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.2431
PSA	84.06
MR	47.8082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.75376
PM7_Total_Energy_ev	-2641.15476
PM7_Electronic_Energy_ev	-13908.96609
PM7_Dipole_Debye	3.61318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	209.27
PM7_COSMO_Volue_cubic_ang	209.6
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	3.1149960437514546
OPENEYE_Name	(4~{R})-2-(2-furyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(oc1)C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccco1
InChI	1/C8H8N2O4/c11-7(10-12)5-4-14-8(9-5)6-2-1-3-13-6/h1-3,5,12H,4H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8N2O4/c11-7(10-12)5-4-14-8(9-5)6-2-1-3-13-6/h1-3,5,12H,4H2,(H,10,11)/t5-/m1/s1
AuxInfo	1/1/N:1,2,3,7,8,4,6,5,9,10,11,14,12,13/F:m/rA:22cCCCCCCCCNNOOOOHHHHHHHH/rB:s1;d1;d2;s4;;;s6s7;d5s8;s6;d6;s3s4;s5s7;s10;s1;s2;s3;s7;s7;s8;s10;s14;/rC:3.5778,2.2116,0;2.5763,2.2115,0;3.8844,1.2598,0;2.2646,1.2597,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;3.0771,.6689,0;.5007,1.5426,0;1.1205,-2.3968,0;3.8722,2.6157,0;2.2829,2.6163,0;4.36,1.1055,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL110221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110221.sdf