CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107235 (7703)

Formula C₁₅H₁₇ClN₂O₃

MW 308.76

InChIKey ARCDQGFDKPSFGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.631

PSA 55.45

MR 83.103

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.03255

PM7_Total_Energy_ev -3595.47191

PM7_Electronic_Energy_ev -25956.67266

PM7_Dipole_Debye 3.59382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 312.95

PM7_COSMO_Volue_cubic_ang 355.63

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.9981639283962727

OPENEYE_Name ~{N}-(4-chlorophenyl)-4-isopropyl-~{N},3-dimethyl-5-oxo-isoxazole-2-carboxamide

SMILES c1cc(ccc1N(C(=O)n2c(c(c(=O)o2)C(C)C)C)C)Cl

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N(c1ccc(cc1)Cl)C)C

InChI 1/C15H17ClN2O3/c1-9(2)13-10(3)18(21-14(13)19)15(20)17(4)12-7-5-11(16)6-8-12/h5-9H,1-4H3

InChI_3D 1S/C15H17ClN2O3/c1-9(2)13-10(3)18(21-14(13)19)15(20)17(4)12-7-5-11(16)6-8-12/h5-9H,1-4H3

AuxInfo 1/0/N:12,13,11,14,3,4,1,2,15,8,6,5,7,9,10,21,17,16,18,19,20/E:(1,2)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;;;s7s12s13;s8s10;s5s10s14;d9;d10;s9s16;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:4.1658,1.8727,0;3.632,3.5235,0;5.1223,2.182,0;4.5884,3.8328,0;3.4256,2.545,0;5.3384,3.1636,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;1.7319,2.9075,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;6.2899,3.4713,0;4.0605,1.3839,0;3.2604,3.8581,0;5.4924,1.8458,0;4.6916,4.322,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;2.067,3.2786,0;1.3968,2.5364,0;1.3608,3.2426,0;-.8833,-1.2124,0;

Duplicates CHEMBL107235

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107235.sdf

Formula	C₁₅H₁₇ClN₂O₃
MW	308.76
InChIKey	ARCDQGFDKPSFGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.631
PSA	55.45
MR	83.103
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.03255
PM7_Total_Energy_ev	-3595.47191
PM7_Electronic_Energy_ev	-25956.67266
PM7_Dipole_Debye	3.59382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	312.95
PM7_COSMO_Volue_cubic_ang	355.63
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.9981639283962727
OPENEYE_Name	~{N}-(4-chlorophenyl)-4-isopropyl-~{N},3-dimethyl-5-oxo-isoxazole-2-carboxamide
SMILES	c1cc(ccc1N(C(=O)n2c(c(c(=O)o2)C(C)C)C)C)Cl
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N(c1ccc(cc1)Cl)C)C
InChI	1/C15H17ClN2O3/c1-9(2)13-10(3)18(21-14(13)19)15(20)17(4)12-7-5-11(16)6-8-12/h5-9H,1-4H3
InChI_3D	1S/C15H17ClN2O3/c1-9(2)13-10(3)18(21-14(13)19)15(20)17(4)12-7-5-11(16)6-8-12/h5-9H,1-4H3
AuxInfo	1/0/N:12,13,11,14,3,4,1,2,15,8,6,5,7,9,10,21,17,16,18,19,20/E:(1,2)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;;;s7s12s13;s8s10;s5s10s14;d9;d10;s9s16;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:4.1658,1.8727,0;3.632,3.5235,0;5.1223,2.182,0;4.5884,3.8328,0;3.4256,2.545,0;5.3384,3.1636,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;1.7319,2.9075,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;6.2899,3.4713,0;4.0605,1.3839,0;3.2604,3.8581,0;5.4924,1.8458,0;4.6916,4.322,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;2.067,3.2786,0;1.3968,2.5364,0;1.3608,3.2426,0;-.8833,-1.2124,0;
Duplicates	CHEMBL107235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107235.sdf