CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34433_p0 (10946)

Formula C₈H₁₂N₂O₂

MW 168.2

InChIKey YYOYGSTYWVHCJR-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.7637

PSA 58.03

MR 48.1254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.95573

PM7_Total_Energy_ev -2105.89539

PM7_Electronic_Energy_ev -11497.6433

PM7_Dipole_Debye 3.51772

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 193.29

PM7_COSMO_Volue_cubic_ang 199.09

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.5229568466730954

OPENEYE_Name 5-(4-piperidyl)isoxazol-3-one

SMILES c1c(o[nH]c1=O)C2CCNCC2

Canonical_SMILES O=c1[nH]oc(c1)C1CCNCC1

InChI 1/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)

AuxInfo 1/1/N:4,5,6,7,1,8,2,3,10,9,11,12/E:(1,2)(3,4)/F:m/E:m/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;s3;s6s7;d3;s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:.8778,-2.3109,0;1.1236,-1.3417,0;1.7264,-2.8428,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4961,-2.2019,0;0,2.0104,0;1.7936,-3.8405,0;2.1214,-1.2698,0;.4137,-2.497,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.9809,-2.3242,0;0,2.5104,0;

Duplicates ChEBI34433_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p0.sdf

Formula	C₈H₁₂N₂O₂
MW	168.2
InChIKey	YYOYGSTYWVHCJR-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.7637
PSA	58.03
MR	48.1254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.95573
PM7_Total_Energy_ev	-2105.89539
PM7_Electronic_Energy_ev	-11497.6433
PM7_Dipole_Debye	3.51772
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	193.29
PM7_COSMO_Volue_cubic_ang	199.09
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.5229568466730954
OPENEYE_Name	5-(4-piperidyl)isoxazol-3-one
SMILES	c1c(o[nH]c1=O)C2CCNCC2
Canonical_SMILES	O=c1[nH]oc(c1)C1CCNCC1
InChI	1/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)
AuxInfo	1/1/N:4,5,6,7,1,8,2,3,10,9,11,12/E:(1,2)(3,4)/F:m/E:m/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;s3;s6s7;d3;s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:.8778,-2.3109,0;1.1236,-1.3417,0;1.7264,-2.8428,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4961,-2.2019,0;0,2.0104,0;1.7936,-3.8405,0;2.1214,-1.2698,0;.4137,-2.497,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.9809,-2.3242,0;0,2.5104,0;
Duplicates	ChEBI34433_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p0.sdf