CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110210_p0_t1 (11029)

Formula C₈H₁₃N₂O₂

MW 169.2

InChIKey OSMZMMPRYUBKJZ-DNFAAFPTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.9779

PSA 62.61

MR 49.0881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.12446

PM7_Total_Energy_ev -2112.27403

PM7_Electronic_Energy_ev -11740.28999

PM7_Dipole_Debye 19.72781

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.93

PM7_LUMO_Energy_ev -4.325

PM7_COSMO_Area_square_ang 195.17

PM7_COSMO_Volue_cubic_ang 203.4

PM7_Electron_Affinity_ev 4.325

PM7_Ionization_Energy_ev 11.93

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -8.1275

PM7_Electronigativity_ev 8.1275

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 8.685898257725182

OPENEYE_Name 3-piperidin-1-ium-4-yl-2~{H}-isoxazol-5-one

SMILES c1c([nH]oc1=O)C2CC[NH2+]CC2

Canonical_SMILES O=c1cc([nH]o1)C1CC[NH2+]CC1

InChI 1/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9-10H,1-4H2/p+1/fC8H13N2O2/h9H/q+1

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

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:25nCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;s2;s6s7;d3;s3s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/rC:2.1226,-1.2716,0;1.1236,-1.3417,0;2.495,-2.1996,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8792,-2.313,0;0,2.0104,0;3.4654,-2.4409,0;1.731,-2.8454,0;2.388,-.8478,0;-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;.4154,-2.4997,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL110210_p0_t1;CHEMBL110210_p7_t1;CHEMBL3287845_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t1.sdf

Formula	C₈H₁₃N₂O₂
MW	169.2
InChIKey	OSMZMMPRYUBKJZ-DNFAAFPTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.9779
PSA	62.61
MR	49.0881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.12446
PM7_Total_Energy_ev	-2112.27403
PM7_Electronic_Energy_ev	-11740.28999
PM7_Dipole_Debye	19.72781
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.93
PM7_LUMO_Energy_ev	-4.325
PM7_COSMO_Area_square_ang	195.17
PM7_COSMO_Volue_cubic_ang	203.4
PM7_Electron_Affinity_ev	4.325
PM7_Ionization_Energy_ev	11.93
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-8.1275
PM7_Electronigativity_ev	8.1275
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	8.685898257725182
OPENEYE_Name	3-piperidin-1-ium-4-yl-2~{H}-isoxazol-5-one
SMILES	c1c([nH]oc1=O)C2CC[NH2+]CC2
Canonical_SMILES	O=c1cc([nH]o1)C1CC[NH2+]CC1
InChI	1/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9-10H,1-4H2/p+1/fC8H13N2O2/h9H/q+1
InChI_3D	1S/C8H12N2O2/c11-8-5-7(10-12-8)6-1-3-9-4-2-6/h5-6,9-10H,1-4H2/p+1
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:25nCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;s2;s6s7;d3;s3s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/rC:2.1226,-1.2716,0;1.1236,-1.3417,0;2.495,-2.1996,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8792,-2.313,0;0,2.0104,0;3.4654,-2.4409,0;1.731,-2.8454,0;2.388,-.8478,0;-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;.4154,-2.4997,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL110210_p0_t1;CHEMBL110210_p7_t1;CHEMBL3287845_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110210_p0_t1.sdf