CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189330 (2531395)

Formula C₁₁H₁₆N₂O₂

MW 208.26

InChIKey MKKFBBPLZRDGFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.6788

PSA 47.72

MR 60.9274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.39243

PM7_Total_Energy_ev -2528.02216

PM7_Electronic_Energy_ev -15464.71078

PM7_Dipole_Debye 0.80536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 247.09

PM7_COSMO_Volue_cubic_ang 257.33

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.0155

PM7_Electronigativity_ev 4.0155

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 1.9461967712733856

OPENEYE_Name ~{O}-[(3-morpholinophenyl)methyl]hydroxylamine

SMILES c1cc(cc(c1)N2CCOCC2)CON

Canonical_SMILES NOCc1cccc(c1)N1CCOCC1

InChI 1/C11H16N2O2/c12-15-9-10-2-1-3-11(8-10)13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2

InChI_3D 1S/C11H16N2O2/c12-15-9-10-2-1-3-11(8-10)13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2

AuxInfo 1/0/N:1,2,3,7,8,9,10,4,11,5,6,13,12,14,15/E:(4,5)(6,7)/rA:31nCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s5;s6s7s8;;s9s10;s11s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:0,-3.0104,0;.8675,-3.5079,0;0,-2.0052,0;1.735,-2.0052,0;1.735,-3.0104,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6003,-3.5117,0;.8675,-.4975,0;4.3323,-3.5142,0;.8675,1.5129,0;3.4656,-4.0129,0;-.4326,-3.261,0;.8675,-4.0079,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.8509,-3.079,0;2.3497,-3.9443,0;4.3331,-3.0142,0;4.765,-3.7648,0;

Duplicates CHEMBL5189330

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189330.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189330.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189330.sdf

Formula	C₁₁H₁₆N₂O₂
MW	208.26
InChIKey	MKKFBBPLZRDGFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.6788
PSA	47.72
MR	60.9274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.39243
PM7_Total_Energy_ev	-2528.02216
PM7_Electronic_Energy_ev	-15464.71078
PM7_Dipole_Debye	0.80536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	247.09
PM7_COSMO_Volue_cubic_ang	257.33
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.0155
PM7_Electronigativity_ev	4.0155
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	1.9461967712733856
OPENEYE_Name	~{O}-[(3-morpholinophenyl)methyl]hydroxylamine
SMILES	c1cc(cc(c1)N2CCOCC2)CON
Canonical_SMILES	NOCc1cccc(c1)N1CCOCC1
InChI	1/C11H16N2O2/c12-15-9-10-2-1-3-11(8-10)13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2
InChI_3D	1S/C11H16N2O2/c12-15-9-10-2-1-3-11(8-10)13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2
AuxInfo	1/0/N:1,2,3,7,8,9,10,4,11,5,6,13,12,14,15/E:(4,5)(6,7)/rA:31nCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;s5;s6s7s8;;s9s10;s11s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:0,-3.0104,0;.8675,-3.5079,0;0,-2.0052,0;1.735,-2.0052,0;1.735,-3.0104,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6003,-3.5117,0;.8675,-.4975,0;4.3323,-3.5142,0;.8675,1.5129,0;3.4656,-4.0129,0;-.4326,-3.261,0;.8675,-4.0079,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.8509,-3.079,0;2.3497,-3.9443,0;4.3331,-3.0142,0;4.765,-3.7648,0;
Duplicates	CHEMBL5189330
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189330.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189330.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189330.sdf