CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110680 (11555)

Formula C₁₃H₁₆N₂O₃

MW 248.28

InChIKey WYPROZBIPFHSTH-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

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 1.52

logP 1.1164

PSA 70.92

MR 70.1222

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.69069

PM7_Total_Energy_ev -3069.51301

PM7_Electronic_Energy_ev -19392.21939

PM7_Dipole_Debye 4.45479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 283.03

PM7_COSMO_Volue_cubic_ang 298.11

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.9800333333333335

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

SMILES c1cc(ccc1C2=NC(CO2)C(=O)NO)CCC

Canonical_SMILES CCCc1ccc(cc1)C1=N[C@H](CO1)C(=O)NO

InChI 1/C13H16N2O3/c1-2-3-9-4-6-10(7-5-9)13-14-11(8-18-13)12(16)15-17/h4-7,11,17H,2-3,8H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H16N2O3/c1-2-3-9-4-6-10(7-5-9)13-14-11(8-18-13)12(16)15-17/h4-7,11,17H,2-3,8H2,1H3,(H,15,16)/t11-/m1/s1

AuxInfo 1/1/N:11,13,12,3,4,1,2,9,6,5,10,8,7,14,15,16,18,17/E:(4,5)(6,7)/F:m/E:m/rA:34cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;s6;s11s12;d7s10;s8;d8;s7s9;s15;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s15;s18;/rC:3.7185,.8182,0;3.1845,2.469,0;4.6749,1.1275,0;4.141,2.7783,0;2.9782,1.4905,0;4.891,2.1092,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;7.7454,3.0324,0;5.8425,2.4169,0;6.7939,2.7247,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;3.6132,.3294,0;2.8129,2.8035,0;5.045,.7914,0;4.2441,3.2676,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;7.8993,2.5567,0;7.5915,3.5082,0;8.2211,3.1863,0;5.9963,1.9412,0;5.6886,2.8927,0;6.64,3.2004,0;6.9478,2.249,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL110680

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110680.sdf

Formula	C₁₃H₁₆N₂O₃
MW	248.28
InChIKey	WYPROZBIPFHSTH-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
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	1.52
logP	1.1164
PSA	70.92
MR	70.1222
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.69069
PM7_Total_Energy_ev	-3069.51301
PM7_Electronic_Energy_ev	-19392.21939
PM7_Dipole_Debye	4.45479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	283.03
PM7_COSMO_Volue_cubic_ang	298.11
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.9800333333333335
OPENEYE_Name	(4~{R})-2-(4-propylphenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)CCC
Canonical_SMILES	CCCc1ccc(cc1)C1=N[C@H](CO1)C(=O)NO
InChI	1/C13H16N2O3/c1-2-3-9-4-6-10(7-5-9)13-14-11(8-18-13)12(16)15-17/h4-7,11,17H,2-3,8H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H16N2O3/c1-2-3-9-4-6-10(7-5-9)13-14-11(8-18-13)12(16)15-17/h4-7,11,17H,2-3,8H2,1H3,(H,15,16)/t11-/m1/s1
AuxInfo	1/1/N:11,13,12,3,4,1,2,9,6,5,10,8,7,14,15,16,18,17/E:(4,5)(6,7)/F:m/E:m/rA:34cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;s6;s11s12;d7s10;s8;d8;s7s9;s15;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s15;s18;/rC:3.7185,.8182,0;3.1845,2.469,0;4.6749,1.1275,0;4.141,2.7783,0;2.9782,1.4905,0;4.891,2.1092,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;7.7454,3.0324,0;5.8425,2.4169,0;6.7939,2.7247,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;3.6132,.3294,0;2.8129,2.8035,0;5.045,.7914,0;4.2441,3.2676,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;7.8993,2.5567,0;7.5915,3.5082,0;8.2211,3.1863,0;5.9963,1.9412,0;5.6886,2.8927,0;6.64,3.2004,0;6.9478,2.249,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL110680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110680.sdf