CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06554_p0 (5916)

Formula C₆H₈N₂O₂

MW 140.14

InChIKey ZXRVKCBLGJOCEE-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

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 -0.75

logP -0.0576

PSA 58.03

MR 38.6704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.23898

PM7_Total_Energy_ev -1805.65585

PM7_Electronic_Energy_ev -8707.30568

PM7_Dipole_Debye 4.80394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 159.09

PM7_COSMO_Volue_cubic_ang 155.37

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 2.5229622782645866

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

SMILES c12c(o[nH]c1=O)CNCC2

Canonical_SMILES O=c1[nH]oc2c1CCNC2

InChI 1/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:4,6,5,1,2,3,8,7,9,10/F:m/rA:18nCCCCCCNNOOHHHHHHHH/rB:d1;s1;s1;s2;s4;s3;s5s6;d3;s2s7;s4;s4;s5;s5;s6;s6;s7;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;-.4337,1.2545,0;

Duplicates DB06554_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p0.sdf

Formula	C₆H₈N₂O₂
MW	140.14
InChIKey	ZXRVKCBLGJOCEE-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
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	-0.75
logP	-0.0576
PSA	58.03
MR	38.6704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.23898
PM7_Total_Energy_ev	-1805.65585
PM7_Electronic_Energy_ev	-8707.30568
PM7_Dipole_Debye	4.80394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	159.09
PM7_COSMO_Volue_cubic_ang	155.37
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	2.5229622782645866
OPENEYE_Name	4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-one
SMILES	c12c(o[nH]c1=O)CNCC2
Canonical_SMILES	O=c1[nH]oc2c1CCNC2
InChI	1/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
AuxInfo	1/1/N:4,6,5,1,2,3,8,7,9,10/F:m/rA:18nCCCCCCNNOOHHHHHHHH/rB:d1;s1;s1;s2;s4;s3;s5s6;d3;s2s7;s4;s4;s5;s5;s6;s6;s7;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;-.4337,1.2545,0;
Duplicates	DB06554_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06554_p0.sdf