CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198619 (2541544)

Formula C₁₀H₁₃FN₂O₄S

MW 276.28

InChIKey DHNDZZLQJXEVLC-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP -0.768

PSA 120.62

MR 64.5093

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.9974

PM7_Total_Energy_ev -3600.49021

PM7_Electronic_Energy_ev -22634.16727

PM7_Dipole_Debye 4.33646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 253.47

PM7_COSMO_Volue_cubic_ang 293.14

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -5.253

PM7_Electronigativity_ev 5.253

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 3.2243525356391682

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrothiophen-2-yl]pyrimidine-2,4-dione

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(S2)CO)O)(C)F

Canonical_SMILES OC[C@H]1S[C@H]([C@]([C@@H]1O)(C)F)n1ccc(=O)[nH]c1=O

InChI 1/C10H13FN2O4S/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/f/h12H

InChI_3D 1S/C10H13FN2O4S/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7-,8-,10-/m1/s1

AuxInfo 1/1/N:9,1,2,10,6,3,5,7,4,8,17,11,12,16,13,15,14,18/F:m/rA:31cCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s8;s6;s3s4;s2s4s7;d3;d4;s5;s10;s8;s6s7;s1;s2;s5;s6;s7;s9;s9;s9;s10;s10;s11;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,4.7442,0;-.5345,4.074,0;.8674,3.2626,0;1.0743,4.2426,0;2.739,3.7027,0;-2.0522,3.2028,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.2364,6.1598,0;-2.9195,2.7049,0;1.4813,5.156,0;-.1318,3.1583,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,5.0785,0;-.8282,4.4786,0;1.3647,3.2107,0;2.8932,4.1783,0;2.5847,3.2271,0;3.2146,3.5484,0;-2.3012,3.6364,0;-1.8033,2.7691,0;2.1675,-.2506,0;1.0331,6.6166,0;-3.3519,2.956,0;

Duplicates CHEMBL5198619;CHEMBL5203940

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198619.sdf

Formula	C₁₀H₁₃FN₂O₄S
MW	276.28
InChIKey	DHNDZZLQJXEVLC-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	-0.768
PSA	120.62
MR	64.5093
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.9974
PM7_Total_Energy_ev	-3600.49021
PM7_Electronic_Energy_ev	-22634.16727
PM7_Dipole_Debye	4.33646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	253.47
PM7_COSMO_Volue_cubic_ang	293.14
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-5.253
PM7_Electronigativity_ev	5.253
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	3.2243525356391682
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrothiophen-2-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(S2)CO)O)(C)F
Canonical_SMILES	OC[C@H]1S[C@H]([C@]([C@@H]1O)(C)F)n1ccc(=O)[nH]c1=O
InChI	1/C10H13FN2O4S/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/f/h12H
InChI_3D	1S/C10H13FN2O4S/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7-,8-,10-/m1/s1
AuxInfo	1/1/N:9,1,2,10,6,3,5,7,4,8,17,11,12,16,13,15,14,18/F:m/rA:31cCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s5s7;s8;s6;s3s4;s2s4s7;d3;d4;s5;s10;s8;s6s7;s1;s2;s5;s6;s7;s9;s9;s9;s10;s10;s11;s15;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,4.7442,0;-.5345,4.074,0;.8674,3.2626,0;1.0743,4.2426,0;2.739,3.7027,0;-2.0522,3.2028,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.2364,6.1598,0;-2.9195,2.7049,0;1.4813,5.156,0;-.1318,3.1583,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,5.0785,0;-.8282,4.4786,0;1.3647,3.2107,0;2.8932,4.1783,0;2.5847,3.2271,0;3.2146,3.5484,0;-2.3012,3.6364,0;-1.8033,2.7691,0;2.1675,-.2506,0;1.0331,6.6166,0;-3.3519,2.956,0;
Duplicates	CHEMBL5198619;CHEMBL5203940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198619.sdf