CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107405_s0 (7901)

Formula C₁₂H₁₄N₂O₃

MW 234.25

InChIKey WDFSOPYMDORCOB-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 0.8624

PSA 70.92

MR 65.3152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.93666

PM7_Total_Energy_ev -2919.81561

PM7_Electronic_Energy_ev -18059.39483

PM7_Dipole_Debye 4.68452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 260.04

PM7_COSMO_Volue_cubic_ang 272.43

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.763356601607348

OPENEYE_Name (4~{R})-2-(p-tolyl)-5,6-dihydro-4~{H}-1,3-oxazine-4-carbohydroxamic acid

SMILES c1cc(ccc1C2=NC(CCO2)C(=O)NO)C

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

InChI 1/C12H14N2O3/c1-8-2-4-9(5-3-8)12-13-10(6-7-17-12)11(15)14-16/h2-5,10,16H,6-7H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H14N2O3/c1-8-2-4-9(5-3-8)12-13-10(6-7-17-12)11(15)14-16/h2-5,10,16H,6-7H2,1H3,(H,14,15)/t10-/m1/s1

AuxInfo 1/1/N:12,3,4,1,2,9,10,6,5,11,8,7,13,14,15,17,16/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s8s9;s6;d7s11;s8;d8;s7s10;s14;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s12;s14;s17;/rC:2.6025,2.5027,0;3.4656,.9976,0;3.4746,3.0027,0;4.3376,1.4976,0;2.6025,1.5026,0;4.3465,2.5027,0;1.735,1.0052,0;1.5095,-1.2642,0;;0,1.0052,0;.8675,-.4975,0;5.214,3.0001,0;1.735,0,0;2.4945,-1.0915,0;1.1666,-2.2035,0;.8675,1.5129,0;3.1366,-1.8581,0;2.1699,2.7533,0;3.4634,.4976,0;3.4746,3.5027,0;4.7691,1.245,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;.5465,-.8808,0;4.9653,3.4339,0;5.4627,2.5664,0;5.6478,3.2489,0;2.666,-.6218,0;3.6291,-1.7718,0;

Duplicates CHEMBL107405_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107405_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107405_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107405_s0.sdf

Formula	C₁₂H₁₄N₂O₃
MW	234.25
InChIKey	WDFSOPYMDORCOB-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	0.8624
PSA	70.92
MR	65.3152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.93666
PM7_Total_Energy_ev	-2919.81561
PM7_Electronic_Energy_ev	-18059.39483
PM7_Dipole_Debye	4.68452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	260.04
PM7_COSMO_Volue_cubic_ang	272.43
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.763356601607348
OPENEYE_Name	(4~{R})-2-(p-tolyl)-5,6-dihydro-4~{H}-1,3-oxazine-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CCO2)C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@H]1CCOC(=N1)c1ccc(cc1)C
InChI	1/C12H14N2O3/c1-8-2-4-9(5-3-8)12-13-10(6-7-17-12)11(15)14-16/h2-5,10,16H,6-7H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H14N2O3/c1-8-2-4-9(5-3-8)12-13-10(6-7-17-12)11(15)14-16/h2-5,10,16H,6-7H2,1H3,(H,14,15)/t10-/m1/s1
AuxInfo	1/1/N:12,3,4,1,2,9,10,6,5,11,8,7,13,14,15,17,16/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;s8s9;s6;d7s11;s8;d8;s7s10;s14;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s12;s14;s17;/rC:2.6025,2.5027,0;3.4656,.9976,0;3.4746,3.0027,0;4.3376,1.4976,0;2.6025,1.5026,0;4.3465,2.5027,0;1.735,1.0052,0;1.5095,-1.2642,0;;0,1.0052,0;.8675,-.4975,0;5.214,3.0001,0;1.735,0,0;2.4945,-1.0915,0;1.1666,-2.2035,0;.8675,1.5129,0;3.1366,-1.8581,0;2.1699,2.7533,0;3.4634,.4976,0;3.4746,3.5027,0;4.7691,1.245,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;.5465,-.8808,0;4.9653,3.4339,0;5.4627,2.5664,0;5.6478,3.2489,0;2.666,-.6218,0;3.6291,-1.7718,0;
Duplicates	CHEMBL107405_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107405_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107405_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107405_s0.sdf