CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105996 (6275)

Formula C₁₄H₁₇N₃O₃

MW 275.31

InChIKey RPKPFTTVMWHLFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.3726

PSA 68.34

MR 75.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.43618

PM7_Total_Energy_ev -3391.68106

PM7_Electronic_Energy_ev -24220.26282

PM7_Dipole_Debye 2.649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 294.43

PM7_COSMO_Volue_cubic_ang 329.4

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 3.004344299831285

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

SMILES c1ccnc(c1)N(C(=O)n2c(c(c(=O)o2)C(C)C)C)C

Canonical_SMILES CN(C(=O)n1oc(=O)c(c1C)C(C)C)c1ccccn1

InChI 1/C14H17N3O3/c1-9(2)12-10(3)17(20-13(12)18)14(19)16(4)11-7-5-6-8-15-11/h5-9H,1-4H3

InChI_3D 1S/C14H17N3O3/c1-9(2)12-10(3)17(20-13(12)18)14(19)16(4)11-7-5-6-8-15-11/h5-9H,1-4H3

AuxInfo 1/0/N:11,12,10,13,1,2,3,4,14,7,5,6,8,9,15,17,16,18,19,20/E:(1,2)/rA:37nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;;s7;;;;s6s11s12;d4s5;s7s9;s5s9s13;d8;d9;s8s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0546,2.3272,0;4.3812,1.5859,0;4.5561,3.1941,0;2.5995,1.4976,0;4.5861,.6071,0;6.1563,3.2139,0;7.043,2.1121,0;1.7379,3.0001,0;6.0488,2.2197,0;0,2.0104,0;3.467,1.995,0;1.735,2.0001,0;4.9672,4.1056,0;2.5966,.4976,0;3.576,2.9937,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.0755,.7095,0;4.0967,.5047,0;4.6885,.1177,0;6.6534,3.1601,0;5.6592,3.2676,0;6.2101,3.711,0;7.0968,2.6092,0;6.9892,1.615,0;7.5401,2.0583,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;5.995,1.7226,0;

Duplicates CHEMBL105996

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105996.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105996.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105996.sdf

Formula	C₁₄H₁₇N₃O₃
MW	275.31
InChIKey	RPKPFTTVMWHLFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.3726
PSA	68.34
MR	75.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.43618
PM7_Total_Energy_ev	-3391.68106
PM7_Electronic_Energy_ev	-24220.26282
PM7_Dipole_Debye	2.649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	294.43
PM7_COSMO_Volue_cubic_ang	329.4
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	3.004344299831285
OPENEYE_Name	4-isopropyl-~{N},3-dimethyl-5-oxo-~{N}-(2-pyridyl)isoxazole-2-carboxamide
SMILES	c1ccnc(c1)N(C(=O)n2c(c(c(=O)o2)C(C)C)C)C
Canonical_SMILES	CN(C(=O)n1oc(=O)c(c1C)C(C)C)c1ccccn1
InChI	1/C14H17N3O3/c1-9(2)12-10(3)17(20-13(12)18)14(19)16(4)11-7-5-6-8-15-11/h5-9H,1-4H3
InChI_3D	1S/C14H17N3O3/c1-9(2)12-10(3)17(20-13(12)18)14(19)16(4)11-7-5-6-8-15-11/h5-9H,1-4H3
AuxInfo	1/0/N:11,12,10,13,1,2,3,4,14,7,5,6,8,9,15,17,16,18,19,20/E:(1,2)/rA:37nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;;s7;;;;s6s11s12;d4s5;s7s9;s5s9s13;d8;d9;s8s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0546,2.3272,0;4.3812,1.5859,0;4.5561,3.1941,0;2.5995,1.4976,0;4.5861,.6071,0;6.1563,3.2139,0;7.043,2.1121,0;1.7379,3.0001,0;6.0488,2.2197,0;0,2.0104,0;3.467,1.995,0;1.735,2.0001,0;4.9672,4.1056,0;2.5966,.4976,0;3.576,2.9937,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.0755,.7095,0;4.0967,.5047,0;4.6885,.1177,0;6.6534,3.1601,0;5.6592,3.2676,0;6.2101,3.711,0;7.0968,2.6092,0;6.9892,1.615,0;7.5401,2.0583,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;5.995,1.7226,0;
Duplicates	CHEMBL105996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105996.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105996.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105996.sdf