CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31536 (9530)

Formula C₈H₁₀FN₃O₃S

MW 247.25

InChIKey XQSPYNMVSIKCOC-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.1262

PSA 115.67

MR 56.2662

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.38108

PM7_Total_Energy_ev -3203.81248

PM7_Electronic_Energy_ev -18392.77008

PM7_Dipole_Debye 5.89001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 235.45

PM7_COSMO_Volue_cubic_ang 255.52

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.8076643884892087

OPENEYE_Name 4-amino-5-fluoro-1-[(2~{R},5~{S})-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

SMILES c1c(c(nc(=O)n1C2CSC(O2)CO)N)F

Canonical_SMILES Nc1nc(=O)n(cc1F)[C@@H]1CS[C@@H](O1)CO

InChI 1/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/f/h10H2

InChI_3D 1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1

AuxInfo 1/1/N:1,8,5,2,6,7,3,4,15,11,9,10,14,12,13,16/F:m/rA:26cCCCCCCCCNNNOOOFSHHHHHHHHHH/rB:d1;s2;;;s5;;s7;d3s4;s1s4s6;s3;d4;s6s7;s8;s2;s5s7;s1;s5;s5;s6;s7;s8;s8;s11;s11;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.6555,3.4899,0;.8674,2.5126,0;2.2689,3.3244,0;3.2932,4.7433,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.862,2.406,0;3.8785,5.5541,0;-.8653,-.5012,0;1.5221,3.9918,0;-.4337,1.2538,0;.4511,3.9462,0;.1805,3.3339,0;.3702,2.4593,0;2.7025,3.0754,0;3.6986,4.4506,0;2.8878,5.0359,0;.4344,-1.7476,0;1.3004,-1.7476,0;4.3759,5.5033,0;

Duplicates ChEBI31536

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31536.sdf

Formula	C₈H₁₀FN₃O₃S
MW	247.25
InChIKey	XQSPYNMVSIKCOC-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.1262
PSA	115.67
MR	56.2662
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.38108
PM7_Total_Energy_ev	-3203.81248
PM7_Electronic_Energy_ev	-18392.77008
PM7_Dipole_Debye	5.89001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	235.45
PM7_COSMO_Volue_cubic_ang	255.52
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.8076643884892087
OPENEYE_Name	4-amino-5-fluoro-1-[(2~{R},5~{S})-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILES	c1c(c(nc(=O)n1C2CSC(O2)CO)N)F
Canonical_SMILES	Nc1nc(=O)n(cc1F)[C@@H]1CS[C@@H](O1)CO
InChI	1/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/f/h10H2
InChI_3D	1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
AuxInfo	1/1/N:1,8,5,2,6,7,3,4,15,11,9,10,14,12,13,16/F:m/rA:26cCCCCCCCCNNNOOOFSHHHHHHHHHH/rB:d1;s2;;;s5;;s7;d3s4;s1s4s6;s3;d4;s6s7;s8;s2;s5s7;s1;s5;s5;s6;s7;s8;s8;s11;s11;s14;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.6555,3.4899,0;.8674,2.5126,0;2.2689,3.3244,0;3.2932,4.7433,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.862,2.406,0;3.8785,5.5541,0;-.8653,-.5012,0;1.5221,3.9918,0;-.4337,1.2538,0;.4511,3.9462,0;.1805,3.3339,0;.3702,2.4593,0;2.7025,3.0754,0;3.6986,4.4506,0;2.8878,5.0359,0;.4344,-1.7476,0;1.3004,-1.7476,0;4.3759,5.5033,0;
Duplicates	ChEBI31536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31536.sdf