CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00709 (786)

Formula C₈H₁₁N₃O₃S

MW 229.25

InChIKey JTEGQNOMFQHVDC-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

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 -1.05

logP -0.0129

PSA 115.67

MR 56.3082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.33196

PM7_Total_Energy_ev -2751.90198

PM7_Electronic_Energy_ev -16212.43579

PM7_Dipole_Debye 7.06613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 229.6

PM7_COSMO_Volue_cubic_ang 247.57

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.710139102026136

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

SMILES c1cn(c(=O)nc1N)C2CSC(O2)CO

Canonical_SMILES Nc1ccn(c(=O)n1)[C@@H]1CS[C@@H](O1)CO

InChI 1/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/f/h9H2

InChI_3D 1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1

AuxInfo 1/1/N:1,2,8,5,3,6,7,4,11,9,10,14,12,13,15/F:m/rA:26cCCCCCCCCNNNOOOSHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;d3s4;s2s4s6;s3;d4;s6s7;s8;s5s7;s1;s2;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;1.5221,3.9918,0;-.4327,-.2506,0;-.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 DB00709

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00709.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00709.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00709.sdf

Formula	C₈H₁₁N₃O₃S
MW	229.25
InChIKey	JTEGQNOMFQHVDC-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
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	-1.05
logP	-0.0129
PSA	115.67
MR	56.3082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.33196
PM7_Total_Energy_ev	-2751.90198
PM7_Electronic_Energy_ev	-16212.43579
PM7_Dipole_Debye	7.06613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	229.6
PM7_COSMO_Volue_cubic_ang	247.57
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.710139102026136
OPENEYE_Name	4-amino-1-[(2~{R},5~{S})-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)C2CSC(O2)CO
Canonical_SMILES	Nc1ccn(c(=O)n1)[C@@H]1CS[C@@H](O1)CO
InChI	1/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/f/h9H2
InChI_3D	1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
AuxInfo	1/1/N:1,2,8,5,3,6,7,4,11,9,10,14,12,13,15/F:m/rA:26cCCCCCCCCNNNOOOSHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;d3s4;s2s4s6;s3;d4;s6s7;s8;s5s7;s1;s2;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;1.5221,3.9918,0;-.4327,-.2506,0;-.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	DB00709
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00709.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00709.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00709.sdf