CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194803_t0 (107987)

Formula C₄H₃FN₂OS

MW 146.14

InChIKey SOEINGHMICSQAA-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.1977

PSA 84.55

MR 32.0677

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.9625

PM7_Total_Energy_ev -1841.21184

PM7_Electronic_Energy_ev -7163.02968

PM7_Dipole_Debye 4.62243

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 150.81

PM7_COSMO_Volue_cubic_ang 144.93

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -5.6665

PM7_Electronigativity_ev 5.6665

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 3.9872373339128275

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

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

Canonical_SMILES Fc1cnc(=O)[nH]c1S

InChI 1/C4H3FN2OS/c5-2-1-6-4(8)7-3(2)9/h1H,(H2,6,7,8,9)/f/h7,9H

InChI_3D 1S/C4H3FN2OS/c5-2-1-6-4(8)7-3(2)9/h1H,(H2,6,7,8,9)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9/F:m/rA:12nCCCCNNOFSHHH/rB:s1;d2;;d1s4;s3s4;d4;s2;s3;s1;s6;s9;/rC:.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-.9976,0;.8674,2.0126,0;-1.2998,1.2513,0;

Duplicates ChEBI194803_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194803_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194803_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194803_t0.sdf

Formula	C₄H₃FN₂OS
MW	146.14
InChIKey	SOEINGHMICSQAA-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.1977
PSA	84.55
MR	32.0677
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.9625
PM7_Total_Energy_ev	-1841.21184
PM7_Electronic_Energy_ev	-7163.02968
PM7_Dipole_Debye	4.62243
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	150.81
PM7_COSMO_Volue_cubic_ang	144.93
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-5.6665
PM7_Electronigativity_ev	5.6665
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	3.9872373339128275
OPENEYE_Name	5-fluoro-6-sulfanyl-1~{H}-pyrimidin-2-one
SMILES	c1c(c([nH]c(=O)n1)S)F
Canonical_SMILES	Fc1cnc(=O)[nH]c1S
InChI	1/C4H3FN2OS/c5-2-1-6-4(8)7-3(2)9/h1H,(H2,6,7,8,9)/f/h7,9H
InChI_3D	1S/C4H3FN2OS/c5-2-1-6-4(8)7-3(2)9/h1H,(H2,6,7,8,9)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9/F:m/rA:12nCCCCNNOFSHHH/rB:s1;d2;;d1s4;s3s4;d4;s2;s3;s1;s6;s9;/rC:.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-.9976,0;.8674,2.0126,0;-1.2998,1.2513,0;
Duplicates	ChEBI194803_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194803_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194803_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194803_t0.sdf