CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192666_p0 (106233)

Formula C₁₀H₁₅N₃O₃

MW 225.25

InChIKey YZQJRRXKLFSWRT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 0.2646

PSA 67.6

MR 60.7917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.31732

PM7_Total_Energy_ev -2873.25856

PM7_Electronic_Energy_ev -17428.89428

PM7_Dipole_Debye 1.1403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 254.05

PM7_COSMO_Volue_cubic_ang 264.54

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.416468427976321

OPENEYE_Name ~{N}-(5-methylisoxazol-3-yl)-2-morpholino-acetamide

SMILES c1c(onc1NC(=O)CN2CCOCC2)C

Canonical_SMILES O=C(Nc1noc(c1)C)CN1CCOCC1

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)/f/h11H

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)

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:31nCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/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;/rC:2.5445,-4.5852,0;2.2341,-5.5357,0;1.7335,-3.9975,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.8232,-6.3438,0;.8675,-1.4975,0;.9225,-4.5852,0;.8675,-.4975,0;1.7335,-2.9975,0;.0015,-2.9975,0;1.2337,-5.5404,0;.8675,1.5129,0;3.02,-4.4307,0;-.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;3.2273,-6.0493,0;2.4192,-6.6384,0;3.1178,-6.7478,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.1665,-2.7475,0;

Duplicates ChEBI192666_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p0.sdf

Formula	C₁₀H₁₅N₃O₃
MW	225.25
InChIKey	YZQJRRXKLFSWRT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	0.2646
PSA	67.6
MR	60.7917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.31732
PM7_Total_Energy_ev	-2873.25856
PM7_Electronic_Energy_ev	-17428.89428
PM7_Dipole_Debye	1.1403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	254.05
PM7_COSMO_Volue_cubic_ang	264.54
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.416468427976321
OPENEYE_Name	~{N}-(5-methylisoxazol-3-yl)-2-morpholino-acetamide
SMILES	c1c(onc1NC(=O)CN2CCOCC2)C
Canonical_SMILES	O=C(Nc1noc(c1)C)CN1CCOCC1
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)/f/h11H
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)
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:31nCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/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;/rC:2.5445,-4.5852,0;2.2341,-5.5357,0;1.7335,-3.9975,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.8232,-6.3438,0;.8675,-1.4975,0;.9225,-4.5852,0;.8675,-.4975,0;1.7335,-2.9975,0;.0015,-2.9975,0;1.2337,-5.5404,0;.8675,1.5129,0;3.02,-4.4307,0;-.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;3.2273,-6.0493,0;2.4192,-6.6384,0;3.1178,-6.7478,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.1665,-2.7475,0;
Duplicates	ChEBI192666_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192666_p0.sdf