CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109163 (9822)

Formula C₁₁H₁₇N₃O₄

MW 255.27

InChIKey BKBIOZMPPUYSAD-GAJRPKRDNA-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 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.9586

PSA 98.54

MR 64.5894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.35883

PM7_Total_Energy_ev -3319.60935

PM7_Electronic_Energy_ev -21997.97112

PM7_Dipole_Debye 3.39847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 274.88

PM7_COSMO_Volue_cubic_ang 302.37

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.2757814364113576

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

SMILES c1(c(n(oc1=O)C(=O)N(C)CC(=O)N)C)C(C)C

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

InChI 1/C11H17N3O4/c1-6(2)9-7(3)14(18-10(9)16)11(17)13(4)5-8(12)15/h6H,5H2,1-4H3,(H2,12,15)/f/h12H2

InChI_3D 1S/C11H17N3O4/c1-6(2)9-7(3)14(18-10(9)16)11(17)13(4)5-8(12)15/h6H,5H2,1-4H3,(H2,12,15)

AuxInfo 1/1/N:7,8,6,9,10,11,2,4,1,3,5,13,14,12,16,15,17,18/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;;s4;s1s7s8;s2s5;s4;s5s9s10;d3;d4;d5;s3s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;/rC:;1.0015,0,0;-.3065,.9518,0;4.377,2.8527,0;2.2648,1.2595,0;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;4.5863,3.8306,0;2.4741,2.2373,0;-1.2577,1.2604,0;5.1193,2.1825,0;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;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;4.2152,4.1656,0;5.0621,3.9844,0;

Duplicates CHEMBL109163

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109163.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109163.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109163.sdf

Formula	C₁₁H₁₇N₃O₄
MW	255.27
InChIKey	BKBIOZMPPUYSAD-GAJRPKRDNA-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	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.9586
PSA	98.54
MR	64.5894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.35883
PM7_Total_Energy_ev	-3319.60935
PM7_Electronic_Energy_ev	-21997.97112
PM7_Dipole_Debye	3.39847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	274.88
PM7_COSMO_Volue_cubic_ang	302.37
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.2757814364113576
OPENEYE_Name	~{N}-(2-amino-2-oxo-ethyl)-4-isopropyl-~{N},3-dimethyl-5-oxo-isoxazole-2-carboxamide
SMILES	c1(c(n(oc1=O)C(=O)N(C)CC(=O)N)C)C(C)C
Canonical_SMILES	NC(=O)CN(C(=O)n1oc(=O)c(c1C)C(C)C)C
InChI	1/C11H17N3O4/c1-6(2)9-7(3)14(18-10(9)16)11(17)13(4)5-8(12)15/h6H,5H2,1-4H3,(H2,12,15)/f/h12H2
InChI_3D	1S/C11H17N3O4/c1-6(2)9-7(3)14(18-10(9)16)11(17)13(4)5-8(12)15/h6H,5H2,1-4H3,(H2,12,15)
AuxInfo	1/1/N:7,8,6,9,10,11,2,4,1,3,5,13,14,12,16,15,17,18/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;;s4;s1s7s8;s2s5;s4;s5s9s10;d3;d4;d5;s3s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s13;/rC:;1.0015,0,0;-.3065,.9518,0;4.377,2.8527,0;2.2648,1.2595,0;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;4.5863,3.8306,0;2.4741,2.2373,0;-1.2577,1.2604,0;5.1193,2.1825,0;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;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;4.2152,4.1656,0;5.0621,3.9844,0;
Duplicates	CHEMBL109163
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109163.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109163.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109163.sdf