CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01099_t1 (1284)

Formula C₄H₄FN₃O

MW 129.1

InChIKey XRECTZIEBJDKEO-BTWXMGOJNA-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 -44.09611

PM7_Total_Energy_ev -1864.34539

PM7_Electronic_Energy_ev -7363.75159

PM7_Dipole_Debye 6.95271

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 140.94

PM7_COSMO_Volue_cubic_ang 131.24

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.9805078054298644

OPENEYE_Name 6-amino-5-fluoro-1~{H}-pyrimidin-2-one

SMILES c1c(c([nH]c(=O)n1)N)F

Canonical_SMILES Nc1c(F)cnc(=O)[nH]1

InChI 1/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/f/h8H,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:s1;d2;;s3s4;d1s4;s3;d4;s2;s1;s5;s7;s7;/rC:.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,-.9976,0;.8674,2.0126,0;-1.2998,1.2513,0;-.8689,2.0026,0;

Duplicates DB01099_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t1.sdf

Formula	C₄H₄FN₃O
MW	129.1
InChIKey	XRECTZIEBJDKEO-BTWXMGOJNA-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	-44.09611
PM7_Total_Energy_ev	-1864.34539
PM7_Electronic_Energy_ev	-7363.75159
PM7_Dipole_Debye	6.95271
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	140.94
PM7_COSMO_Volue_cubic_ang	131.24
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.9805078054298644
OPENEYE_Name	6-amino-5-fluoro-1~{H}-pyrimidin-2-one
SMILES	c1c(c([nH]c(=O)n1)N)F
Canonical_SMILES	Nc1c(F)cnc(=O)[nH]1
InChI	1/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/f/h8H,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:s1;d2;;s3s4;d1s4;s3;d4;s2;s1;s5;s7;s7;/rC:.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,-.9976,0;.8674,2.0126,0;-1.2998,1.2513,0;-.8689,2.0026,0;
Duplicates	DB01099_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01099_t1.sdf