CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI681569 (108802)

Formula C₁₀H₁₁ClFN₅O₃

MW 303.68

InChIKey WDDPHFBMKLOVOX-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.2318

PSA 119.31

MR 66.573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.27773

PM7_Total_Energy_ev -3924.95809

PM7_Electronic_Energy_ev -26150.45473

PM7_Dipole_Debye 4.8249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 266.65

PM7_COSMO_Volue_cubic_ang 306.35

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.9594891611687086

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)F)nc(nc2N)Cl

Canonical_SMILES OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cnc2c1nc(Cl)nc2N

InChI 1/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,7,2,6,4,3,9,5,20,19,15,11,13,12,14,18,17,16/F:m/rA:31cCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s6;s10;s7;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;-1.6392,-3.417,0;3.4437,-3.0582,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;-1.9728,-3.7894,0;

Duplicates ChEBI681569

mol2_Path /CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000681500-0000681749/ChEBI681569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000681500-0000681749/ChEBI681569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000681500-0000681749/ChEBI681569.sdf

Formula	C₁₀H₁₁ClFN₅O₃
MW	303.68
InChIKey	WDDPHFBMKLOVOX-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.2318
PSA	119.31
MR	66.573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.27773
PM7_Total_Energy_ev	-3924.95809
PM7_Electronic_Energy_ev	-26150.45473
PM7_Dipole_Debye	4.8249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	266.65
PM7_COSMO_Volue_cubic_ang	306.35
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.9594891611687086
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)F)nc(nc2N)Cl
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cnc2c1nc(Cl)nc2N
InChI	1/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,7,2,6,4,3,9,5,20,19,15,11,13,12,14,18,17,16/F:m/rA:31cCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s6;s10;s7;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;-1.6392,-3.417,0;3.4437,-3.0582,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;-1.9728,-3.7894,0;
Duplicates	ChEBI681569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000681500-0000681749/ChEBI681569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000681500-0000681749/ChEBI681569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000681500-0000681749/ChEBI681569.sdf