CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110935 (11840)

Formula C₁₇H₂₂N₂O₃

MW 302.37

InChIKey HWQDSUMYRLFRNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

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 3.19

logP 3.2816

PSA 55.45

MR 86.328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.77179

PM7_Total_Energy_ev -3642.11901

PM7_Electronic_Energy_ev -27444.89041

PM7_Dipole_Debye 2.42433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 335.31

PM7_COSMO_Volue_cubic_ang 378.94

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.8008065847286545

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

SMILES c1cc(ccc1C)CN(C(=O)n2c(c(c(=O)o2)C(C)C)C)C

Canonical_SMILES Cc1ccc(cc1)CN(C(=O)n1oc(=O)c(c1C)C(C)C)C

InChI 1/C17H22N2O3/c1-11(2)15-13(4)19(22-16(15)20)17(21)18(5)10-14-8-6-12(3)7-9-14/h6-9,11H,10H2,1-5H3

InChI_3D 1S/C17H22N2O3/c1-11(2)15-13(4)19(22-16(15)20)17(21)18(5)10-14-8-6-12(3)7-9-14/h6-9,11H,10H2,1-5H3

AuxInfo 1/0/N:13,14,11,12,15,1,2,3,4,16,17,5,8,6,7,9,10,19,18,20,21,22/E:(1,2)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;s8;;;;s6;s7s13s14;s8s10;s10s15s16;d9;d10;s9s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:5.5496,4.1436,0;6.0835,2.4928,0;4.5932,3.8343,0;5.127,2.1835,0;6.2899,3.4713,0;4.377,2.8527,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;7.2414,3.779,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;1.7319,2.9075,0;3.4256,2.545,0;-.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;5.655,4.6324,0;6.4551,2.1582,0;4.2231,4.1705,0;5.0238,1.6943,0;7.3953,3.3032,0;7.0876,4.2547,0;7.7172,3.9328,0;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;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;

Duplicates CHEMBL110935

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110935.sdf

Formula	C₁₇H₂₂N₂O₃
MW	302.37
InChIKey	HWQDSUMYRLFRNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
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	3.19
logP	3.2816
PSA	55.45
MR	86.328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.77179
PM7_Total_Energy_ev	-3642.11901
PM7_Electronic_Energy_ev	-27444.89041
PM7_Dipole_Debye	2.42433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	335.31
PM7_COSMO_Volue_cubic_ang	378.94
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.8008065847286545
OPENEYE_Name	4-isopropyl-~{N},3-dimethyl-5-oxo-~{N}-(p-tolylmethyl)isoxazole-2-carboxamide
SMILES	c1cc(ccc1C)CN(C(=O)n2c(c(c(=O)o2)C(C)C)C)C
Canonical_SMILES	Cc1ccc(cc1)CN(C(=O)n1oc(=O)c(c1C)C(C)C)C
InChI	1/C17H22N2O3/c1-11(2)15-13(4)19(22-16(15)20)17(21)18(5)10-14-8-6-12(3)7-9-14/h6-9,11H,10H2,1-5H3
InChI_3D	1S/C17H22N2O3/c1-11(2)15-13(4)19(22-16(15)20)17(21)18(5)10-14-8-6-12(3)7-9-14/h6-9,11H,10H2,1-5H3
AuxInfo	1/0/N:13,14,11,12,15,1,2,3,4,16,17,5,8,6,7,9,10,19,18,20,21,22/E:(1,2)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;s8;;;;s6;s7s13s14;s8s10;s10s15s16;d9;d10;s9s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:5.5496,4.1436,0;6.0835,2.4928,0;4.5932,3.8343,0;5.127,2.1835,0;6.2899,3.4713,0;4.377,2.8527,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;7.2414,3.779,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;1.7319,2.9075,0;3.4256,2.545,0;-.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;5.655,4.6324,0;6.4551,2.1582,0;4.2231,4.1705,0;5.0238,1.6943,0;7.3953,3.3032,0;7.0876,4.2547,0;7.7172,3.9328,0;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;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;
Duplicates	CHEMBL110935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110935.sdf