CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198494_p7 (2541417)

Formula C₁₂H₁₈N₅O₃S

MW 312.37

InChIKey UWXYOVGPULZXFN-XIYXTOOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP -1.5703

PSA 146.06

MR 77.7597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.26932

PM7_Total_Energy_ev -3702.02152

PM7_Electronic_Energy_ev -27110.8076

PM7_Dipole_Debye 10.87542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.476

PM7_LUMO_Energy_ev -4.386

PM7_COSMO_Area_square_ang 313.27

PM7_COSMO_Volue_cubic_ang 348.34

PM7_Electron_Affinity_ev 4.386

PM7_Ionization_Energy_ev 11.476

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -7.931

PM7_Electronigativity_ev 7.931

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 8.87175754583921

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

SMILES c1nc2c(c(n1)SC)[nH]nc2C3C(C(C(O3)CO)O)[NH2+]C

Canonical_SMILES C[NH2+][C@H]1[C@H](O)[C@H](O[C@H]1c1n[nH]c2c1ncnc2SC)CO

InChI 1/C12H17N5O3S/c1-13-9-10(19)5(3-18)20-11(9)7-6-8(17-16-7)12(21-2)15-4-14-6/h4-5,9-11,13,18-19H,3H2,1-2H3,(H,16,17)/p+1/fC12H18N5O3S/h13,17H/q+1

InChI_3D 1S/C12H17N5O3S/c1-13-9-10(19)5(3-18)20-11(9)7-6-8(17-16-7)12(21-2)15-4-14-6/h4-5,9-11,13,18-19H,3H2,1-2H3,(H,16,17)/p+1/t5-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:10,11,12,1,9,2,4,3,7,8,6,5,17,13,14,15,16,20,19,18,21/F:m/rA:39cCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;;;s9;d1s2;s1d5;d4;s3s15;s7s10;s6s9;s8;s12;s5s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;s17;s19;s20;s17;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;5.5036,-1.4653,0;.866,1.5,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;4.6947,-2.0532,0;2.467,-4.486,0;5.3656,-4.8541,0;2.6009,-7.3109,0;0,1,0;-1.3007,-1.7643,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;5.2096,-1.0608,0;5.7976,-1.8697,0;5.9081,-1.1713,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;4.4007,-1.6488,0;5.8222,-4.6503,0;2.1118,-7.415,0;4.9887,-2.4577,0;

Duplicates CHEMBL5198494_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198494_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198494_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198494_p7.sdf

Formula	C₁₂H₁₈N₅O₃S
MW	312.37
InChIKey	UWXYOVGPULZXFN-XIYXTOOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	-1.5703
PSA	146.06
MR	77.7597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.26932
PM7_Total_Energy_ev	-3702.02152
PM7_Electronic_Energy_ev	-27110.8076
PM7_Dipole_Debye	10.87542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.476
PM7_LUMO_Energy_ev	-4.386
PM7_COSMO_Area_square_ang	313.27
PM7_COSMO_Volue_cubic_ang	348.34
PM7_Electron_Affinity_ev	4.386
PM7_Ionization_Energy_ev	11.476
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-7.931
PM7_Electronigativity_ev	7.931
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	8.87175754583921
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)-2-(7-methylsulfanyl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3-yl]-methyl-ammonium
SMILES	c1nc2c(c(n1)SC)[nH]nc2C3C(C(C(O3)CO)O)[NH2+]C
Canonical_SMILES	C[NH2+][C@H]1[C@H](O)[C@H](O[C@H]1c1n[nH]c2c1ncnc2SC)CO
InChI	1/C12H17N5O3S/c1-13-9-10(19)5(3-18)20-11(9)7-6-8(17-16-7)12(21-2)15-4-14-6/h4-5,9-11,13,18-19H,3H2,1-2H3,(H,16,17)/p+1/fC12H18N5O3S/h13,17H/q+1
InChI_3D	1S/C12H17N5O3S/c1-13-9-10(19)5(3-18)20-11(9)7-6-8(17-16-7)12(21-2)15-4-14-6/h4-5,9-11,13,18-19H,3H2,1-2H3,(H,16,17)/p+1/t5-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:10,11,12,1,9,2,4,3,7,8,6,5,17,13,14,15,16,20,19,18,21/F:m/rA:39cCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;;;s9;d1s2;s1d5;d4;s3s15;s7s10;s6s9;s8;s12;s5s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;s17;s19;s20;s17;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;5.5036,-1.4653,0;.866,1.5,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;4.6947,-2.0532,0;2.467,-4.486,0;5.3656,-4.8541,0;2.6009,-7.3109,0;0,1,0;-1.3007,-1.7643,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;5.2096,-1.0608,0;5.7976,-1.8697,0;5.9081,-1.1713,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;4.4007,-1.6488,0;5.8222,-4.6503,0;2.1118,-7.415,0;4.9887,-2.4577,0;
Duplicates	CHEMBL5198494_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198494_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198494_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198494_p7.sdf