CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04135 (4434)

Formula C₄H₅FN₂O₂

MW 132.1

InChIKey PRVUBDAKZJCBTI-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 0.0861

PSA 61.36

MR 33.9892

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.98291

PM7_Total_Energy_ev -1987.50844

PM7_Electronic_Energy_ev -7994.0714

PM7_Dipole_Debye 2.15983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 141.8

PM7_COSMO_Volue_cubic_ang 133.45

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 2.721971468262449

OPENEYE_Name (4~{S})-5-fluoro-4-hydroxy-3,4-dihydro-1~{H}-pyrimidin-2-one

SMILES C1=C(C(NC(=O)N1)O)F

Canonical_SMILES O=C1NC=C([C@@H](N1)O)F

InChI 1/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/f/h6-7H

InChI_3D 1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1

AuxInfo 1/1/N:1,2,4,3,9,5,6,8,7/F:m/rA:14cCCCCNNOOFHHHHH/rB:d1;;s2;s1s3;s3s4;d3;s4;s2;s1;s4;s5;s6;s8;/rC:0,1.0051,0;;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.5095,-1.2642,0;-.8653,-.5012,0;-.4337,1.2538,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;1.338,-1.7339,0;

Duplicates DB04135

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04135.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04135.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04135.sdf

Formula	C₄H₅FN₂O₂
MW	132.1
InChIKey	PRVUBDAKZJCBTI-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	0.0861
PSA	61.36
MR	33.9892
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.98291
PM7_Total_Energy_ev	-1987.50844
PM7_Electronic_Energy_ev	-7994.0714
PM7_Dipole_Debye	2.15983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	141.8
PM7_COSMO_Volue_cubic_ang	133.45
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	2.721971468262449
OPENEYE_Name	(4~{S})-5-fluoro-4-hydroxy-3,4-dihydro-1~{H}-pyrimidin-2-one
SMILES	C1=C(C(NC(=O)N1)O)F
Canonical_SMILES	O=C1NC=C([C@@H](N1)O)F
InChI	1/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/f/h6-7H
InChI_3D	1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1
AuxInfo	1/1/N:1,2,4,3,9,5,6,8,7/F:m/rA:14cCCCCNNOOFHHHHH/rB:d1;;s2;s1s3;s3s4;d3;s4;s2;s1;s4;s5;s6;s8;/rC:0,1.0051,0;;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.5095,-1.2642,0;-.8653,-.5012,0;-.4337,1.2538,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;1.338,-1.7339,0;
Duplicates	DB04135
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04135.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04135.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04135.sdf