CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01099_t0 (1283)

Formula C₄H₄FN₃O

MW 129.1

InChIKey XRECTZIEBJDKEO-KOOMONESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 0.0724

PSA 71.77

MR 29.2201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.16331

PM7_Total_Energy_ev -1864.60812

PM7_Electronic_Energy_ev -7352.04362

PM7_Dipole_Debye 5.17569

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 141.74

PM7_COSMO_Volue_cubic_ang 131.68

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 9.21

PM7_Global_Hardness_ev 4.605

PM7_Global_Softness_ev 0.21715526601520088

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -1.15125

PM7_Electrophilicity_ev 3.083413789359392

OPENEYE_Name 4-amino-5-fluoro-1~{H}-pyrimidin-2-one

SMILES c1c(c(nc(=O)[nH]1)N)F

Canonical_SMILES Nc1nc(=O)[nH]cc1F

InChI 1/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/f/h7H,6H2

InChI_3D 1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,9,7,6,5,8/F:m/rA:13nCCCCNNNOFHHHH/rB:d1;s2;;d3s4;s1s4;s3;d4;s2;s1;s6;s7;s7;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;.4344,-1.7476,0;1.3004,-1.7476,0;

Duplicates DB01099_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t0.sdf

Formula	C₄H₄FN₃O
MW	129.1
InChIKey	XRECTZIEBJDKEO-KOOMONESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	0.0724
PSA	71.77
MR	29.2201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.16331
PM7_Total_Energy_ev	-1864.60812
PM7_Electronic_Energy_ev	-7352.04362
PM7_Dipole_Debye	5.17569
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	141.74
PM7_COSMO_Volue_cubic_ang	131.68
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	9.21
PM7_Global_Hardness_ev	4.605
PM7_Global_Softness_ev	0.21715526601520088
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-1.15125
PM7_Electrophilicity_ev	3.083413789359392
OPENEYE_Name	4-amino-5-fluoro-1~{H}-pyrimidin-2-one
SMILES	c1c(c(nc(=O)[nH]1)N)F
Canonical_SMILES	Nc1nc(=O)[nH]cc1F
InChI	1/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/f/h7H,6H2
InChI_3D	1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,9,7,6,5,8/F:m/rA:13nCCCCNNNOFHHHH/rB:d1;s2;;d3s4;s1s4;s3;d4;s2;s1;s6;s7;s7;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.8653,-.5012,0;-.4337,1.2538,0;.8674,2.0126,0;.4344,-1.7476,0;1.3004,-1.7476,0;
Duplicates	DB01099_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t0.sdf