CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02401_t0 (2669)

Formula C₃H₂N₂O₄

MW 130.06

InChIKey IBRWUZLLHSXPKL-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.99

logP -0.5266

PSA 96.45

MR 23.2803

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.41966

PM7_Total_Energy_ev -1945.62004

PM7_Electronic_Energy_ev -7479.69238

PM7_Dipole_Debye 2.55705

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.301

PM7_LUMO_Energy_ev -1.899

PM7_COSMO_Area_square_ang 135.69

PM7_COSMO_Volue_cubic_ang 124.9

PM7_Electron_Affinity_ev 1.899

PM7_Ionization_Energy_ev 11.301

PM7_Energy_Gap_ev 9.402

PM7_Global_Hardness_ev 4.701

PM7_Global_Softness_ev 0.21272069772388855

PM7_Chemical_Potential_ev -6.6

PM7_Electronigativity_ev 6.6

PM7_Back_Donation_Energy_ev -1.17525

PM7_Electrophilicity_ev 4.633056796426292

OPENEYE_Name 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid

SMILES c1(c(non1)O)C(=O)O

Canonical_SMILES OC(=O)c1nonc1O

InChI 1/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/f/h6-7H

InChI_3D 1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(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:11nCCCNNOOOOHH/rB:s1;s1;d1;d2;d3;s4s5;s2;s3;s8;s9;/rC:;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;2.0856,-.7581,0;-.4777,-2.1264,0;

Duplicates DB02401_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t0.sdf

Formula	C₃H₂N₂O₄
MW	130.06
InChIKey	IBRWUZLLHSXPKL-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.99
logP	-0.5266
PSA	96.45
MR	23.2803
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.41966
PM7_Total_Energy_ev	-1945.62004
PM7_Electronic_Energy_ev	-7479.69238
PM7_Dipole_Debye	2.55705
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.301
PM7_LUMO_Energy_ev	-1.899
PM7_COSMO_Area_square_ang	135.69
PM7_COSMO_Volue_cubic_ang	124.9
PM7_Electron_Affinity_ev	1.899
PM7_Ionization_Energy_ev	11.301
PM7_Energy_Gap_ev	9.402
PM7_Global_Hardness_ev	4.701
PM7_Global_Softness_ev	0.21272069772388855
PM7_Chemical_Potential_ev	-6.6
PM7_Electronigativity_ev	6.6
PM7_Back_Donation_Energy_ev	-1.17525
PM7_Electrophilicity_ev	4.633056796426292
OPENEYE_Name	4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
SMILES	c1(c(non1)O)C(=O)O
Canonical_SMILES	OC(=O)c1nonc1O
InChI	1/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/f/h6-7H
InChI_3D	1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(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:11nCCCNNOOOOHH/rB:s1;s1;d1;d2;d3;s4s5;s2;s3;s8;s9;/rC:;1.0015,0,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;-1.5832,-.7024,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;2.0856,-.7581,0;-.4777,-2.1264,0;
Duplicates	DB02401_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02401_t0.sdf