CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06554_p7 (5917)

Formula C₆H₉N₂O₂

MW 141.15

InChIKey ZXRVKCBLGJOCEE-DXHLGZJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

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 -0.75

logP 0.1566

PSA 62.61

MR 39.6331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.839

PM7_Total_Energy_ev -1812.25407

PM7_Electronic_Energy_ev -8967.46965

PM7_Dipole_Debye 12.17126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.193

PM7_LUMO_Energy_ev -4.723

PM7_COSMO_Area_square_ang 161.42

PM7_COSMO_Volue_cubic_ang 158.94

PM7_Electron_Affinity_ev 4.723

PM7_Ionization_Energy_ev 13.193

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -8.958

PM7_Electronigativity_ev 8.958

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 9.474116174734357

OPENEYE_Name 4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-6-ium-3-one

SMILES c12c(o[nH]c1=O)C[NH2+]CC2

Canonical_SMILES O=c1[nH]oc2c1CC[NH2+]C2

InChI 1/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1/fC6H9N2O2/h7-8H/q+1

InChI_3D 1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1

AuxInfo 1/1/N:4,6,5,1,2,3,8,7,9,10/F:m/rA:19nCCCCCCNN+OOHHHHHHHHH/rB:d1;s1;s1;s2;s4;s3;s5s6;d3;s2s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;;3.2858,.5023,0;0,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;

Duplicates DB06554_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p7.sdf

Formula	C₆H₉N₂O₂
MW	141.15
InChIKey	ZXRVKCBLGJOCEE-DXHLGZJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
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	-0.75
logP	0.1566
PSA	62.61
MR	39.6331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.839
PM7_Total_Energy_ev	-1812.25407
PM7_Electronic_Energy_ev	-8967.46965
PM7_Dipole_Debye	12.17126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.193
PM7_LUMO_Energy_ev	-4.723
PM7_COSMO_Area_square_ang	161.42
PM7_COSMO_Volue_cubic_ang	158.94
PM7_Electron_Affinity_ev	4.723
PM7_Ionization_Energy_ev	13.193
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-8.958
PM7_Electronigativity_ev	8.958
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	9.474116174734357
OPENEYE_Name	4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-6-ium-3-one
SMILES	c12c(o[nH]c1=O)C[NH2+]CC2
Canonical_SMILES	O=c1[nH]oc2c1CC[NH2+]C2
InChI	1/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1/fC6H9N2O2/h7-8H/q+1
InChI_3D	1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1
AuxInfo	1/1/N:4,6,5,1,2,3,8,7,9,10/F:m/rA:19nCCCCCCNN+OOHHHHHHHHH/rB:d1;s1;s1;s2;s4;s3;s5s6;d3;s2s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;;3.2858,.5023,0;0,1.0058,0;3.0028,-1.2636,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.7858,.5023,0;-.4922,.918,0;-.1729,1.475,0;
Duplicates	DB06554_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p7.sdf