CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07888 (7393)

Formula C₁₂H₁₃NO₄

MW 235.24

InChIKey AIXMJTYHQHQJLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 0.8839

PSA 68.12

MR 64.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.98688

PM7_Total_Energy_ev -3015.25803

PM7_Electronic_Energy_ev -17833.82734

PM7_Dipole_Debye 4.59303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 261.33

PM7_COSMO_Volue_cubic_ang 272.5

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.801176313961565

OPENEYE_Name methyl 2-[(5~{R})-3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl]acetate

SMILES c1cc(ccc1C2=NOC(C2)CC(=O)OC)O

Canonical_SMILES COC(=O)C[C@@H]1ON=C(C1)c1ccc(cc1)O

InChI 1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3

InChI_3D 1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,9,12,5,6,10,7,8,13,16,14,17,15/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;;s8s10;d7;d8;s10s13;s6;s8s11;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s16;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;2.768,-2.4376,0;1.0015,0,0;-1.309,2.6824,0;;-.3065,.9518,0;-2.8102,3.5463,0;-.8077,1.8171,0;1.3133,.9518,0;-.8102,3.5492,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.309,2.681,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-3.2429,3.2957,0;-2.3775,3.7969,0;-3.0608,3.979,0;-.3751,2.0677,0;-1.2404,1.5665,0;3.8522,-3.1957,0;

Duplicates DB07888

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07888.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07888.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07888.sdf

Formula	C₁₂H₁₃NO₄
MW	235.24
InChIKey	AIXMJTYHQHQJLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	0.8839
PSA	68.12
MR	64.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.98688
PM7_Total_Energy_ev	-3015.25803
PM7_Electronic_Energy_ev	-17833.82734
PM7_Dipole_Debye	4.59303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	261.33
PM7_COSMO_Volue_cubic_ang	272.5
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.801176313961565
OPENEYE_Name	methyl 2-[(5~{R})-3-(4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl]acetate
SMILES	c1cc(ccc1C2=NOC(C2)CC(=O)OC)O
Canonical_SMILES	COC(=O)C[C@@H]1ON=C(C1)c1ccc(cc1)O
InChI	1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3
InChI_3D	1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,9,12,5,6,10,7,8,13,16,14,17,15/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;;s8s10;d7;d8;s10s13;s6;s8s11;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s16;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;2.768,-2.4376,0;1.0015,0,0;-1.309,2.6824,0;;-.3065,.9518,0;-2.8102,3.5463,0;-.8077,1.8171,0;1.3133,.9518,0;-.8102,3.5492,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.309,2.681,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-3.2429,3.2957,0;-2.3775,3.7969,0;-3.0608,3.979,0;-.3751,2.0677,0;-1.2404,1.5665,0;3.8522,-3.1957,0;
Duplicates	DB07888
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07888.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07888.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07888.sdf