CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48595_t1 (14055)

Formula C₁₁H₁₄N₄O₄S

MW 298.32

InChIKey GXYLOXCSJFJFKA-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP -0.8982

PSA 138.56

MR 72.3313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.61695

PM7_Total_Energy_ev -3641.57124

PM7_Electronic_Energy_ev -25037.19123

PM7_Dipole_Debye 5.6776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 284.93

PM7_COSMO_Volue_cubic_ang 322.01

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 3.018780127388535

OPENEYE_Name 9-[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-(methylsulfanylmethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one

SMILES c1nc2c(c(=O)[nH]1)ncn2C3C(C(C(O3)CSC)O)O

Canonical_SMILES CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O

InChI 1/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/f/h13H

InChI_3D 1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,2,8,3,6,7,4,5,9,12,13,14,15,18,19,17,16,20/F:m/rA:34cCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1s5;d2s3;s2s4s9;s8s9;d5;s6;s7;s10s11;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s13;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.2351,-.3355,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.0528,-2.3694,0;0,1,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;6.6058,-.671,0;5.8644,0,0;6.5706,.0352,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI48595_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48595_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48595_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48595_t1.sdf

Formula	C₁₁H₁₄N₄O₄S
MW	298.32
InChIKey	GXYLOXCSJFJFKA-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	-0.8982
PSA	138.56
MR	72.3313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.61695
PM7_Total_Energy_ev	-3641.57124
PM7_Electronic_Energy_ev	-25037.19123
PM7_Dipole_Debye	5.6776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	284.93
PM7_COSMO_Volue_cubic_ang	322.01
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	3.018780127388535
OPENEYE_Name	9-[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-(methylsulfanylmethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(c(=O)[nH]1)ncn2C3C(C(C(O3)CSC)O)O
Canonical_SMILES	CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O
InChI	1/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/f/h13H
InChI_3D	1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,2,8,3,6,7,4,5,9,12,13,14,15,18,19,17,16,20/F:m/rA:34cCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1s5;d2s3;s2s4s9;s8s9;d5;s6;s7;s10s11;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s13;s18;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.2351,-.3355,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;3.0528,-2.3694,0;0,1,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;6.6058,-.671,0;5.8644,0,0;6.5706,.0352,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI48595_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48595_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48595_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48595_t1.sdf