CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196649_t1 (2539464)

Formula C₁₄H₁₉N₅O₄

MW 321.34

InChIKey STNIWYJPNNHKEX-HCKMINDGNA-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 -80.80937

PM7_Total_Energy_ev -4086.57983

PM7_Electronic_Energy_ev -30945.28143

PM7_Dipole_Debye 4.45413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.262

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 310.84

PM7_COSMO_Volue_cubic_ang 358.06

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.262

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 2.57254375245066

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

SMILES c1nc2c(c(n1)N3CCCC3)n[nH]c2C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2N1CCCC1

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/h17H

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:;s2;d2;s3;;s6;s6;s7;s4;s10;s11;s12;s13;d1s2;s1d5;s4;d3s17;s5s8s9;s10s13;s11;s12;s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s17;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;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-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;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;

Duplicates CHEMBL5196649_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t1.sdf

Formula	C₁₄H₁₉N₅O₄
MW	321.34
InChIKey	STNIWYJPNNHKEX-HCKMINDGNA-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	-80.80937
PM7_Total_Energy_ev	-4086.57983
PM7_Electronic_Energy_ev	-30945.28143
PM7_Dipole_Debye	4.45413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.262
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	310.84
PM7_COSMO_Volue_cubic_ang	358.06
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.262
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	2.57254375245066
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(7-pyrrolidin-1-yl-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N3CCCC3)n[nH]c2C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2N1CCCC1
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/h17H
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:;s2;d2;s3;;s6;s6;s7;s4;s10;s11;s12;s13;d1s2;s1d5;s4;d3s17;s5s8s9;s10s13;s11;s12;s14;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s17;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;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;4.893,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-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;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;
Duplicates	CHEMBL5196649_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196649_t1.sdf