CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106879_s0_t0 (7302)

Formula C₁₀H₉N₃O₅

MW 251.2

InChIKey IDOMGBNKIIDCJH-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 0.4867

PSA 120.58

MR 62.7837

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.61676

PM7_Total_Energy_ev -3379.76324

PM7_Electronic_Energy_ev -19418.99972

PM7_Dipole_Debye 3.06585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -2.031

PM7_COSMO_Area_square_ang 254.31

PM7_COSMO_Volue_cubic_ang 264.1

PM7_Electron_Affinity_ev 2.031

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -5.8835

PM7_Electronigativity_ev 5.8835

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 4.4926115833874105

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

SMILES c1cc(ccc1C2=NC(CO2)C(=O)NO)[N+](=O)[O-]

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)[N](=O)O

InChI 1/C10H9N3O5/c14-9(12-15)8-5-18-10(11-8)6-1-3-7(4-2-6)13(16)17/h1-4,8,15H,5H2,(H,12,14)/f/h12H

InChI_3D 1S/C10H10N3O5/c14-9(12-15)8-5-18-10(11-8)6-1-3-7(4-2-6)13(16)17/h1-4,8,15H,5H2,(H,12,14)(H,16,17)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,8,7,11,12,13,15,18,14,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:13.5/rA:27cCCCCCCCCCCNNN+O-OOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;d7s10;s8;s6;s13;d8;d13;s7s9;s12;s1;s2;s3;s4;s9;s9;s10;s12;s18;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;1.0168,-1.4022,0;5.1289,2.1861,0;5.3381,3.164,0;-.7059,-1.5817,0;5.8711,1.516,0;.5007,1.5426,0;1.1205,-2.3968,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL106879_s0_t0;CHEMBL106879_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106879_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106879_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106879_s0_t0.sdf

Formula	C₁₀H₉N₃O₅
MW	251.2
InChIKey	IDOMGBNKIIDCJH-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	0.4867
PSA	120.58
MR	62.7837
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.61676
PM7_Total_Energy_ev	-3379.76324
PM7_Electronic_Energy_ev	-19418.99972
PM7_Dipole_Debye	3.06585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-2.031
PM7_COSMO_Area_square_ang	254.31
PM7_COSMO_Volue_cubic_ang	264.1
PM7_Electron_Affinity_ev	2.031
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-5.8835
PM7_Electronigativity_ev	5.8835
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	4.4926115833874105
OPENEYE_Name	(4~{R})-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)[N+](=O)[O-]
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)[N](=O)O
InChI	1/C10H9N3O5/c14-9(12-15)8-5-18-10(11-8)6-1-3-7(4-2-6)13(16)17/h1-4,8,15H,5H2,(H,12,14)/f/h12H
InChI_3D	1S/C10H10N3O5/c14-9(12-15)8-5-18-10(11-8)6-1-3-7(4-2-6)13(16)17/h1-4,8,15H,5H2,(H,12,14)(H,16,17)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,8,7,11,12,13,15,18,14,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:13.5/rA:27cCCCCCCCCCCNNN+O-OOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;d7s10;s8;s6;s13;d8;d13;s7s9;s12;s1;s2;s3;s4;s9;s9;s10;s12;s18;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;1.0168,-1.4022,0;5.1289,2.1861,0;5.3381,3.164,0;-.7059,-1.5817,0;5.8711,1.516,0;.5007,1.5426,0;1.1205,-2.3968,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL106879_s0_t0;CHEMBL106879_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106879_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106879_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106879_s0_t0.sdf