CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195123 (2537798)

Formula C₉H₁₄N₂O₂

MW 182.22

InChIKey LAMUDNULUYKBGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.7976

PSA 57.37

MR 49.4194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.48421

PM7_Total_Energy_ev -2255.83857

PM7_Electronic_Energy_ev -12991.45245

PM7_Dipole_Debye 2.81979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 219.36

PM7_COSMO_Volue_cubic_ang 230.03

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 9.423

PM7_Global_Hardness_ev 4.7115

PM7_Global_Softness_ev 0.21224663058473947

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.177875

PM7_Electrophilicity_ev 2.592412846227316

OPENEYE_Name ~{O}-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]hydroxylamine

SMILES c1c(c(c(c(n1)CON)C)OC)C

Canonical_SMILES NOCc1ncc(c(c1C)OC)C

InChI 1/C9H14N2O2/c1-6-4-11-8(5-13-10)7(2)9(6)12-3/h4H,5,10H2,1-3H3

InChI_3D 1S/C9H14N2O2/c1-6-4-11-8(5-13-10)7(2)9(6)12-3/h4H,5,10H2,1-3H3

AuxInfo 1/0/N:6,7,8,1,9,2,3,5,4,11,10,12,13/rA:27nCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;s2;s3;;s5;s1d5;;s4s8;s9s11;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;.866,-1.5,0;1.735,2.0001,0;0,2.0104,0;3.467,1.995,0;0,-1,0;2.6025,2.4976,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.4863,2.4339,0;1.9837,1.5664,0;3.4656,1.495,0;3.9008,2.2438,0;

Duplicates CHEMBL5195123

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195123.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195123.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195123.sdf

Formula	C₉H₁₄N₂O₂
MW	182.22
InChIKey	LAMUDNULUYKBGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.7976
PSA	57.37
MR	49.4194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.48421
PM7_Total_Energy_ev	-2255.83857
PM7_Electronic_Energy_ev	-12991.45245
PM7_Dipole_Debye	2.81979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	219.36
PM7_COSMO_Volue_cubic_ang	230.03
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	9.423
PM7_Global_Hardness_ev	4.7115
PM7_Global_Softness_ev	0.21224663058473947
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.177875
PM7_Electrophilicity_ev	2.592412846227316
OPENEYE_Name	~{O}-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]hydroxylamine
SMILES	c1c(c(c(c(n1)CON)C)OC)C
Canonical_SMILES	NOCc1ncc(c(c1C)OC)C
InChI	1/C9H14N2O2/c1-6-4-11-8(5-13-10)7(2)9(6)12-3/h4H,5,10H2,1-3H3
InChI_3D	1S/C9H14N2O2/c1-6-4-11-8(5-13-10)7(2)9(6)12-3/h4H,5,10H2,1-3H3
AuxInfo	1/0/N:6,7,8,1,9,2,3,5,4,11,10,12,13/rA:27nCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;s2;s3;;s5;s1d5;;s4s8;s9s11;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;.866,-1.5,0;1.735,2.0001,0;0,2.0104,0;3.467,1.995,0;0,-1,0;2.6025,2.4976,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.4863,2.4339,0;1.9837,1.5664,0;3.4656,1.495,0;3.9008,2.2438,0;
Duplicates	CHEMBL5195123
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195123.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195123.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195123.sdf