CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02111_t0 (2368)

Formula C₄H₃NO₄

MW 129.07

InChIKey JLPHBZYAQYOJND-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP 0.0784

PSA 83.56

MR 25.4853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.20931

PM7_Total_Energy_ev -1897.10723

PM7_Electronic_Energy_ev -7429.16277

PM7_Dipole_Debye 0.56495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.955

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 138.35

PM7_COSMO_Volue_cubic_ang 129.18

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 10.955

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev -6.064

PM7_Electronigativity_ev 6.064

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 3.7591592721324885

OPENEYE_Name 3-hydroxyisoxazole-4-carboxylic acid

SMILES c1c(c(no1)O)C(=O)O

Canonical_SMILES OC(=O)c1conc1O

InChI 1/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)/f/h6-7H

InChI_3D 1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7/E:(7,8)/F:1,2,3,4,5,8,9,6,7/rA:12nCCCCNOOOOHHH/rB:d1;s2;s2;d3;d4;s1s5;s3;s4;s1;s8;s9;/rC:-.3065,.9518,0;;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;-.7821,1.1061,0;2.0856,-.7581,0;-.4777,-2.1264,0;

Duplicates DB02111_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t0.sdf

Formula	C₄H₃NO₄
MW	129.07
InChIKey	JLPHBZYAQYOJND-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	0.0784
PSA	83.56
MR	25.4853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.20931
PM7_Total_Energy_ev	-1897.10723
PM7_Electronic_Energy_ev	-7429.16277
PM7_Dipole_Debye	0.56495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.955
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	138.35
PM7_COSMO_Volue_cubic_ang	129.18
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	10.955
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	-6.064
PM7_Electronigativity_ev	6.064
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	3.7591592721324885
OPENEYE_Name	3-hydroxyisoxazole-4-carboxylic acid
SMILES	c1c(c(no1)O)C(=O)O
Canonical_SMILES	OC(=O)c1conc1O
InChI	1/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)/f/h6-7H
InChI_3D	1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7/E:(7,8)/F:1,2,3,4,5,8,9,6,7/rA:12nCCCCNOOOOHHH/rB:d1;s2;s2;d3;d4;s1s5;s3;s4;s1;s8;s9;/rC:-.3065,.9518,0;;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;-.7821,1.1061,0;2.0856,-.7581,0;-.4777,-2.1264,0;
Duplicates	DB02111_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02111_t0.sdf