CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192666_p7 (106234)

Formula C₁₀H₁₆N₃O₃

MW 226.25

InChIKey YZQJRRXKLFSWRT-RTVMEVFCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 0.4788

PSA 68.8

MR 61.7544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.88286

PM7_Total_Energy_ev -2880.2806

PM7_Electronic_Energy_ev -17618.57665

PM7_Dipole_Debye 8.2976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.728

PM7_LUMO_Energy_ev -4.418

PM7_COSMO_Area_square_ang 256.95

PM7_COSMO_Volue_cubic_ang 268.22

PM7_Electron_Affinity_ev 4.418

PM7_Ionization_Energy_ev 12.728

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -8.573

PM7_Electronigativity_ev 8.573

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 8.844323586040915

OPENEYE_Name ~{N}-(5-methylisoxazol-3-yl)-2-morpholin-4-ium-4-yl-acetamide

SMILES c1c(onc1NC(=O)C[NH+]2CCOCC2)C

Canonical_SMILES O=C(C[NH+]1CCOCC1)Nc1noc(c1)C

InChI 1/C10H15N3O3/c1-8-6-9(12-16-8)11-10(14)7-13-2-4-15-5-3-13/h6H,2-5,7H2,1H3,(H,11,12,14)/p+1/fC10H16N3O3/h11,13H/q+1

InChI_3D 1S/C10H15N3O3/c1-8-6-9(12-16-8)11-10(14)7-13-2-4-15-5-3-13/h6H,2-5,7H2,1H3,(H,11,12,14)/p+1

AuxInfo 1/1/N:9,5,6,7,8,1,10,2,3,4,13,11,12,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s2;s4;d3;s5s6s10;s3s4;d4;s2s11;s7s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s12;/rC:5.2592,-3.1297,0;5.6316,-4.0577,0;4.2601,-3.1998,0;2.6331,-2.6058,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.602,-4.299,0;1.9911,-1.8392,0;4.0157,-4.1711,0;.8675,-.4975,0;3.6181,-2.4331,0;2.2902,-3.5452,0;4.8676,-4.7036,0;.8675,1.5129,0;5.5246,-2.706,0;-.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;6.7227,-3.8138,0;6.4814,-4.7842,0;7.0872,-4.4196,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.7896,-1.9635,0;.5465,-.8808,0;

Duplicates ChEBI192666_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p7.sdf

Formula	C₁₀H₁₆N₃O₃
MW	226.25
InChIKey	YZQJRRXKLFSWRT-RTVMEVFCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	0.4788
PSA	68.8
MR	61.7544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.88286
PM7_Total_Energy_ev	-2880.2806
PM7_Electronic_Energy_ev	-17618.57665
PM7_Dipole_Debye	8.2976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.728
PM7_LUMO_Energy_ev	-4.418
PM7_COSMO_Area_square_ang	256.95
PM7_COSMO_Volue_cubic_ang	268.22
PM7_Electron_Affinity_ev	4.418
PM7_Ionization_Energy_ev	12.728
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-8.573
PM7_Electronigativity_ev	8.573
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	8.844323586040915
OPENEYE_Name	~{N}-(5-methylisoxazol-3-yl)-2-morpholin-4-ium-4-yl-acetamide
SMILES	c1c(onc1NC(=O)C[NH+]2CCOCC2)C
Canonical_SMILES	O=C(C[NH+]1CCOCC1)Nc1noc(c1)C
InChI	1/C10H15N3O3/c1-8-6-9(12-16-8)11-10(14)7-13-2-4-15-5-3-13/h6H,2-5,7H2,1H3,(H,11,12,14)/p+1/fC10H16N3O3/h11,13H/q+1
InChI_3D	1S/C10H15N3O3/c1-8-6-9(12-16-8)11-10(14)7-13-2-4-15-5-3-13/h6H,2-5,7H2,1H3,(H,11,12,14)/p+1
AuxInfo	1/1/N:9,5,6,7,8,1,10,2,3,4,13,11,12,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s2;s4;d3;s5s6s10;s3s4;d4;s2s11;s7s8;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s13;s12;/rC:5.2592,-3.1297,0;5.6316,-4.0577,0;4.2601,-3.1998,0;2.6331,-2.6058,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.602,-4.299,0;1.9911,-1.8392,0;4.0157,-4.1711,0;.8675,-.4975,0;3.6181,-2.4331,0;2.2902,-3.5452,0;4.8676,-4.7036,0;.8675,1.5129,0;5.5246,-2.706,0;-.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;6.7227,-3.8138,0;6.4814,-4.7842,0;7.0872,-4.4196,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.7896,-1.9635,0;.5465,-.8808,0;
Duplicates	ChEBI192666_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p7.sdf