CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196649_t0 (2539463)

Formula C₁₄H₁₉N₅O₄

MW 321.34

InChIKey STNIWYJPNNHKEX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP -0.8279

PSA 127.62

MR 82.9761

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.37506

PM7_Total_Energy_ev -4086.41597

PM7_Electronic_Energy_ev -30820.1786

PM7_Dipole_Debye 5.89832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 314.15

PM7_COSMO_Volue_cubic_ang 357.7

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.6631704260651627

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

SMILES c1nc2c(c(n1)N3CCCC3)[nH]nc2C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2N1CCCC1

InChI 1/C14H19N5O4/c20-5-7-11(21)12(22)13(23-7)9-8-10(18-17-9)14(16-6-15-8)19-3-1-2-4-19/h6-7,11-13,20-22H,1-5H2,(H,17,18)/f/h18H

InChI_3D 1S/C14H19N5O4/c20-5-7-11(21)12(22)13(23-7)9-8-10(18-17-9)14(16-6-15-8)19-3-1-2-4-19/h6-7,11-13,20-22H,1-5H2,(H,17,18)/t7-,11-,12-,13+/m1/s1

AuxInfo 1/1/N:6,7,8,9,14,1,13,2,4,3,12,11,10,5,15,16,17,18,19,23,22,21,20/E:(1,2)(3,4)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s6;s6;s7;s4;s10;s11;s12;s13;d1s2;s1d5;d4;s3s17;s5s8s9;s10s13;s11;s12;s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s18;s21;s22;s23;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;.5032,2.5418,0;-.4983,2.5434,0;.8082,1.5896,0;-.8116,1.592,0;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-1.3007,-1.7643,0;.4521,3.0392,0;.9926,2.6442,0;-.9871,2.6489,0;-.4449,3.0405,0;1.2654,1.792,0;1.0582,1.1565,0;-1.0627,1.1597,0;-1.2677,1.7969,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates CHEMBL5196649_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t0.sdf

Formula	C₁₄H₁₉N₅O₄
MW	321.34
InChIKey	STNIWYJPNNHKEX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	-0.8279
PSA	127.62
MR	82.9761
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.37506
PM7_Total_Energy_ev	-4086.41597
PM7_Electronic_Energy_ev	-30820.1786
PM7_Dipole_Debye	5.89832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	314.15
PM7_COSMO_Volue_cubic_ang	357.7
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.6631704260651627
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(7-pyrrolidin-1-yl-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N3CCCC3)[nH]nc2C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2N1CCCC1
InChI	1/C14H19N5O4/c20-5-7-11(21)12(22)13(23-7)9-8-10(18-17-9)14(16-6-15-8)19-3-1-2-4-19/h6-7,11-13,20-22H,1-5H2,(H,17,18)/f/h18H
InChI_3D	1S/C14H19N5O4/c20-5-7-11(21)12(22)13(23-7)9-8-10(18-17-9)14(16-6-15-8)19-3-1-2-4-19/h6-7,11-13,20-22H,1-5H2,(H,17,18)/t7-,11-,12-,13+/m1/s1
AuxInfo	1/1/N:6,7,8,9,14,1,13,2,4,3,12,11,10,5,15,16,17,18,19,23,22,21,20/E:(1,2)(3,4)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;s6;s6;s7;s4;s10;s11;s12;s13;d1s2;s1d5;d4;s3s17;s5s8s9;s10s13;s11;s12;s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s18;s21;s22;s23;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;.5032,2.5418,0;-.4983,2.5434,0;.8082,1.5896,0;-.8116,1.592,0;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-1.3007,-1.7643,0;.4521,3.0392,0;.9926,2.6442,0;-.9871,2.6489,0;-.4449,3.0405,0;1.2654,1.792,0;1.0582,1.1565,0;-1.0627,1.1597,0;-1.2677,1.7969,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	CHEMBL5196649_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t0.sdf