CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108565_s0 (9176)

Formula C₉H₉N₃O₃

MW 207.19

InChIKey CHWFDPAJBGGXDQ-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 -27.93557

PM7_Total_Energy_ev -2669.17107

PM7_Electronic_Energy_ev -14800.73089

PM7_Dipole_Debye 2.90233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 221.63

PM7_COSMO_Volue_cubic_ang 226.72

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -5.379

PM7_Electronigativity_ev 5.379

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 3.465936871106852

OPENEYE_Name (4~{R})-2-(3-pyridyl)-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1cc(cnc1)C2=NC(CO2)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1cccnc1

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

InChI_3D 1S/C9H9N3O3/c13-8(12-14)7-5-15-9(11-7)6-2-1-3-10-4-6/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/F:m/rA:24cCCCCCCCCCNNNOOOHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7s8;d3s4;d6s9;s7;d7;s6s8;s12;s1;s2;s3;s4;s8;s8;s9;s12;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.9887,.3996,0;2.8164,-1.2075,0;3.3188,-.3428,0;0,2.0104,0;2.6488,.4014,0;3.6806,1.351,0;4.9666,.1907,0;1.8373,-1.0028,0;4.3505,2.0935,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.273,-1.4112,0;2.6625,-1.6832,0;3.7227,-.6375,0;3.1916,1.4555,0;4.1965,2.5692,0;

Duplicates CHEMBL108565_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108565_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108565_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108565_s0.sdf

Formula	C₉H₉N₃O₃
MW	207.19
InChIKey	CHWFDPAJBGGXDQ-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	-27.93557
PM7_Total_Energy_ev	-2669.17107
PM7_Electronic_Energy_ev	-14800.73089
PM7_Dipole_Debye	2.90233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	221.63
PM7_COSMO_Volue_cubic_ang	226.72
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-5.379
PM7_Electronigativity_ev	5.379
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	3.465936871106852
OPENEYE_Name	(4~{R})-2-(3-pyridyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(cnc1)C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1cccnc1
InChI	1/C9H9N3O3/c13-8(12-14)7-5-15-9(11-7)6-2-1-3-10-4-6/h1-4,7,14H,5H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H9N3O3/c13-8(12-14)7-5-15-9(11-7)6-2-1-3-10-4-6/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/F:m/rA:24cCCCCCCCCCNNNOOOHHHHHHHHH/rB:d1;s1;;s2d4;s5;;;s7s8;d3s4;d6s9;s7;d7;s6s8;s12;s1;s2;s3;s4;s8;s8;s9;s12;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.9887,.3996,0;2.8164,-1.2075,0;3.3188,-.3428,0;0,2.0104,0;2.6488,.4014,0;3.6806,1.351,0;4.9666,.1907,0;1.8373,-1.0028,0;4.3505,2.0935,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.273,-1.4112,0;2.6625,-1.6832,0;3.7227,-.6375,0;3.1916,1.4555,0;4.1965,2.5692,0;
Duplicates	CHEMBL108565_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108565_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108565_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108565_s0.sdf