CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110651 (11517)

Formula C₁₂H₁₇N₃O₃

MW 251.28

InChIKey ZXWGZOBPOZUQAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 4

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 0.89

logP 1.68668

PSA 79.24

MR 66.238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.98933

PM7_Total_Energy_ev -3146.19673

PM7_Electronic_Energy_ev -20840.39544

PM7_Dipole_Debye 2.57199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 286.06

PM7_COSMO_Volue_cubic_ang 310.88

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 3.1265306146572103

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

SMILES C(#N)CCN(C(=O)n1c(c(c(=O)o1)C(C)C)C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N(CCC#N)C)C

InChI 1/C12H17N3O3/c1-8(2)10-9(3)15(18-11(10)16)12(17)14(4)7-5-6-13/h8H,5,7H2,1-4H3

InChI_3D 1S/C12H17N3O3/c1-8(2)10-9(3)15(18-11(10)16)12(17)14(4)7-5-6-13/h8H,5,7H2,1-4H3

AuxInfo 1/0/N:7,8,6,9,10,1,11,12,3,2,4,5,13,15,14,16,17,18/E:(1,2)/rA:35nCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;;;;s1;s10;s2s7s8;t1;s3s5;s5s9s11;d4;d5;s4s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:5.3285,3.1604,0;;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;4.377,2.8527,0;3.4256,2.545,0;-.5888,-.8082,0;6.28,3.4681,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;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;4.5309,2.377,0;4.2232,3.3285,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;

Duplicates CHEMBL110651

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110651.sdf

Formula	C₁₂H₁₇N₃O₃
MW	251.28
InChIKey	ZXWGZOBPOZUQAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	4
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	0.89
logP	1.68668
PSA	79.24
MR	66.238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.98933
PM7_Total_Energy_ev	-3146.19673
PM7_Electronic_Energy_ev	-20840.39544
PM7_Dipole_Debye	2.57199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	286.06
PM7_COSMO_Volue_cubic_ang	310.88
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	3.1265306146572103
OPENEYE_Name	~{N}-(2-cyanoethyl)-4-isopropyl-~{N},3-dimethyl-5-oxo-isoxazole-2-carboxamide
SMILES	C(#N)CCN(C(=O)n1c(c(c(=O)o1)C(C)C)C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N(CCC#N)C)C
InChI	1/C12H17N3O3/c1-8(2)10-9(3)15(18-11(10)16)12(17)14(4)7-5-6-13/h8H,5,7H2,1-4H3
InChI_3D	1S/C12H17N3O3/c1-8(2)10-9(3)15(18-11(10)16)12(17)14(4)7-5-6-13/h8H,5,7H2,1-4H3
AuxInfo	1/0/N:7,8,6,9,10,1,11,12,3,2,4,5,13,15,14,16,17,18/E:(1,2)/rA:35nCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;;;;s1;s10;s2s7s8;t1;s3s5;s5s9s11;d4;d5;s4s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:5.3285,3.1604,0;;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;4.377,2.8527,0;3.4256,2.545,0;-.5888,-.8082,0;6.28,3.4681,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;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;4.5309,2.377,0;4.2232,3.3285,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;
Duplicates	CHEMBL110651
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110651.sdf