CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110535_s0 (11394)

Formula C₉H₉N₃O₃

MW 207.19

InChIKey RBFCDKVVIJZHCW-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -0.4411

PSA 83.81

MR 53.3372

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.46757

PM7_Total_Energy_ev -2669.10694

PM7_Electronic_Energy_ev -14810.56157

PM7_Dipole_Debye 1.95704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 221.31

PM7_COSMO_Volue_cubic_ang 226.35

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.5672131147540984

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

SMILES c1cnccc1C2=NC(CO2)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccncc1

InChI 1/C9H9N3O3/c13-8(12-14)7-5-15-9(11-7)6-1-3-10-4-2-6/h1-4,7,14H,5H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H9N3O3/c13-8(12-14)7-5-15-9(11-7)6-1-3-10-4-2-6/h1-4,7,14H,5H2,(H,12,13)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,9,7,6,10,11,12,13,15,14/E:(1,2)(3,4)/F:m/E:m/rA:24cCCCCCCCCCNNNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s5;;;s7s8;s3d4;d6s9;s7;d7;s6s8;s12;s1;s2;s3;s4;s8;s8;s9;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;1.4798,-2.7498,0;-.4984,-2.541,0;.5016,-2.5423,0;0,2.0104,0;.8098,-1.5895,0;2.1486,-2.0064,0;1.7893,-3.7007,0;-.8121,-1.5912,0;3.1269,-2.2138,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4458,-3.0382,0;-.9872,-2.6463,0;.4491,-3.0396,0;1.9939,-1.5309,0;3.4613,-1.8421,0;

Duplicates CHEMBL110535_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110535_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110535_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110535_s0.sdf

Formula	C₉H₉N₃O₃
MW	207.19
InChIKey	RBFCDKVVIJZHCW-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-0.4411
PSA	83.81
MR	53.3372
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.46757
PM7_Total_Energy_ev	-2669.10694
PM7_Electronic_Energy_ev	-14810.56157
PM7_Dipole_Debye	1.95704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	221.31
PM7_COSMO_Volue_cubic_ang	226.35
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.5672131147540984
OPENEYE_Name	(4~{R})-2-(4-pyridyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cnccc1C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccncc1
InChI	1/C9H9N3O3/c13-8(12-14)7-5-15-9(11-7)6-1-3-10-4-2-6/h1-4,7,14H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H9N3O3/c13-8(12-14)7-5-15-9(11-7)6-1-3-10-4-2-6/h1-4,7,14H,5H2,(H,12,13)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,9,7,6,10,11,12,13,15,14/E:(1,2)(3,4)/F:m/E:m/rA:24cCCCCCCCCCNNNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s5;;;s7s8;s3d4;d6s9;s7;d7;s6s8;s12;s1;s2;s3;s4;s8;s8;s9;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;1.4798,-2.7498,0;-.4984,-2.541,0;.5016,-2.5423,0;0,2.0104,0;.8098,-1.5895,0;2.1486,-2.0064,0;1.7893,-3.7007,0;-.8121,-1.5912,0;3.1269,-2.2138,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4458,-3.0382,0;-.9872,-2.6463,0;.4491,-3.0396,0;1.9939,-1.5309,0;3.4613,-1.8421,0;
Duplicates	CHEMBL110535_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110535_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110535_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110535_s0.sdf