CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01005 (1179)

Formula CH₄N₂O₂

MW 76.05

InChIKey VSNHCAURESNICA-DTXNPOPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 0.1351

PSA 75.35

MR 13.7486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.76622

PM7_Total_Energy_ev -1138.72609

PM7_Electronic_Energy_ev -3546.70635

PM7_Dipole_Debye 4.06234

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev 0.343

PM7_COSMO_Area_square_ang 99.75

PM7_COSMO_Volue_cubic_ang 82.03

PM7_Electron_Affinity_ev -0.343

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 9.844

PM7_Global_Hardness_ev 4.922

PM7_Global_Softness_ev 0.2031694433157253

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.2305

PM7_Electrophilicity_ev 2.1299513409183257

OPENEYE_Name hydroxyurea

SMILES C(=O)(N)NO

Canonical_SMILES NC(=O)NO

InChI 1/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/f/h3H,2H2

InChI_3D 1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:9nCNNOOHHHH/rB:s1;s1;d1;s3;s2;s2;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;0,1.7321,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;

Duplicates DB01005

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01005.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01005.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01005.sdf

Formula	CH₄N₂O₂
MW	76.05
InChIKey	VSNHCAURESNICA-DTXNPOPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	0.1351
PSA	75.35
MR	13.7486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.76622
PM7_Total_Energy_ev	-1138.72609
PM7_Electronic_Energy_ev	-3546.70635
PM7_Dipole_Debye	4.06234
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	0.343
PM7_COSMO_Area_square_ang	99.75
PM7_COSMO_Volue_cubic_ang	82.03
PM7_Electron_Affinity_ev	-0.343
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	9.844
PM7_Global_Hardness_ev	4.922
PM7_Global_Softness_ev	0.2031694433157253
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.2305
PM7_Electrophilicity_ev	2.1299513409183257
OPENEYE_Name	hydroxyurea
SMILES	C(=O)(N)NO
Canonical_SMILES	NC(=O)NO
InChI	1/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/f/h3H,2H2
InChI_3D	1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:9nCNNOOHHHH/rB:s1;s1;d1;s3;s2;s2;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;0,1.7321,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;
Duplicates	DB01005
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01005.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01005.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01005.sdf