CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110210_p0_t0 (11028)

Formula C₈H₁₂N₂O₂

MW 168.2

InChIKey TZNZXQTWTDSGLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.176

PSA 58.29

MR 47.3227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.42044

PM7_Total_Energy_ev -2105.74281

PM7_Electronic_Energy_ev -11433.56916

PM7_Dipole_Debye 3.99879

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 195.72

PM7_COSMO_Volue_cubic_ang 202.59

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 9.26

PM7_Global_Hardness_ev 4.63

PM7_Global_Softness_ev 0.2159827213822894

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.1575

PM7_Electrophilicity_ev 2.305010799136069

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

SMILES c1c(noc1O)C2CCNCC2

Canonical_SMILES Oc1onc(c1)C1CCNCC1

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

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

AuxInfo 1/0/N:4,5,6,7,1,8,2,3,10,9,12,11/E:(1,2)(3,4)/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;d1;;;s4;s5;s2s4s5;d2;s6s7;s3s9;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s12;/rC:.8792,-2.3129,0;1.1236,-1.3417,0;1.7274,-2.8424,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1227,-1.2716,0;0,2.0104,0;2.4974,-2.2037,0;1.7946,-3.8401,0;.4154,-2.4998,0;-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;0,2.5104,0;1.3793,-4.1187,0;

Duplicates CHEMBL110210_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t0.sdf

Formula	C₈H₁₂N₂O₂
MW	168.2
InChIKey	TZNZXQTWTDSGLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.176
PSA	58.29
MR	47.3227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.42044
PM7_Total_Energy_ev	-2105.74281
PM7_Electronic_Energy_ev	-11433.56916
PM7_Dipole_Debye	3.99879
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	195.72
PM7_COSMO_Volue_cubic_ang	202.59
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	9.26
PM7_Global_Hardness_ev	4.63
PM7_Global_Softness_ev	0.2159827213822894
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.1575
PM7_Electrophilicity_ev	2.305010799136069
OPENEYE_Name	3-(4-piperidyl)isoxazol-5-ol
SMILES	c1c(noc1O)C2CCNCC2
Canonical_SMILES	Oc1onc(c1)C1CCNCC1
InChI	1/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9,11H,1-4H2
InChI_3D	1S/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9,11H,1-4H2
AuxInfo	1/0/N:4,5,6,7,1,8,2,3,10,9,12,11/E:(1,2)(3,4)/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;d1;;;s4;s5;s2s4s5;d2;s6s7;s3s9;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s12;/rC:.8792,-2.3129,0;1.1236,-1.3417,0;1.7274,-2.8424,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.1227,-1.2716,0;0,2.0104,0;2.4974,-2.2037,0;1.7946,-3.8401,0;.4154,-2.4998,0;-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;0,2.5104,0;1.3793,-4.1187,0;
Duplicates	CHEMBL110210_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t0.sdf