CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199964 (2542959)

Formula C₁₁H₁₄N₄O₃S

MW 282.32

InChIKey QVTRXTFTQRYJBX-YAQRNVERNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.258

PSA 129.45

MR 68.8933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.72392

PM7_Total_Energy_ev -3345.9497

PM7_Electronic_Energy_ev -22679.63809

PM7_Dipole_Debye 4.15086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 274.22

PM7_COSMO_Volue_cubic_ang 306.64

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 3.5380804250852793

OPENEYE_Name (2~{R},3~{S},5~{R})-2-(hydroxymethyl)-5-(7-methylsulfanyl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3-ol

SMILES c1nc2c(c(n1)SC)[nH]nc2C3CC(C(O3)CO)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)c1n[nH]c2c1ncnc2SC

InChI 1/C11H14N4O3S/c1-19-11-10-9(12-4-13-11)8(14-15-10)6-2-5(17)7(3-16)18-6/h4-7,16-17H,2-3H2,1H3,(H,14,15)/f/h15H

InChI_3D 1S/C11H14N4O3S/c1-19-11-10-9(12-4-13-11)8(14-15-10)6-2-5(17)7(3-16)18-6/h4-7,16-17H,2-3H2,1H3,(H,14,15)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:10,6,11,1,8,7,9,4,2,3,5,12,13,14,15,18,17,16,19/F:m/rA:33cCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s4s6;s6;s8;;s9;d1s2;s1d5;d4;s3s14;s7s9;s8;s11;s5s10;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s17;s18;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;1.388,-3.6965,0;2.3665,-3.4907,0;1.2839,-4.6926,0;2.1981,-5.1017,0;.866,1.5,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;0,1,0;-1.3007,-1.7643,0;.888,-3.6964,0;1.3363,-3.1992,0;2.8229,-3.2864,0;.7948,-4.5885,0;1.9476,-5.5344,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;3.9074,-5.7267,0;3.3192,-6.5354,0;1.9803,.2786,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates CHEMBL5199964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199964.sdf

Formula	C₁₁H₁₄N₄O₃S
MW	282.32
InChIKey	QVTRXTFTQRYJBX-YAQRNVERNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.258
PSA	129.45
MR	68.8933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.72392
PM7_Total_Energy_ev	-3345.9497
PM7_Electronic_Energy_ev	-22679.63809
PM7_Dipole_Debye	4.15086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	274.22
PM7_COSMO_Volue_cubic_ang	306.64
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	3.5380804250852793
OPENEYE_Name	(2~{R},3~{S},5~{R})-2-(hydroxymethyl)-5-(7-methylsulfanyl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3-ol
SMILES	c1nc2c(c(n1)SC)[nH]nc2C3CC(C(O3)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)c1n[nH]c2c1ncnc2SC
InChI	1/C11H14N4O3S/c1-19-11-10-9(12-4-13-11)8(14-15-10)6-2-5(17)7(3-16)18-6/h4-7,16-17H,2-3H2,1H3,(H,14,15)/f/h15H
InChI_3D	1S/C11H14N4O3S/c1-19-11-10-9(12-4-13-11)8(14-15-10)6-2-5(17)7(3-16)18-6/h4-7,16-17H,2-3H2,1H3,(H,14,15)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:10,6,11,1,8,7,9,4,2,3,5,12,13,14,15,18,17,16,19/F:m/rA:33cCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s4s6;s6;s8;;s9;d1s2;s1d5;d4;s3s14;s7s9;s8;s11;s5s10;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s17;s18;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;1.388,-3.6965,0;2.3665,-3.4907,0;1.2839,-4.6926,0;2.1981,-5.1017,0;.866,1.5,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;0,1,0;-1.3007,-1.7643,0;.888,-3.6964,0;1.3363,-3.1992,0;2.8229,-3.2864,0;.7948,-4.5885,0;1.9476,-5.5344,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;3.9074,-5.7267,0;3.3192,-6.5354,0;1.9803,.2786,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	CHEMBL5199964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199964.sdf