CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194086 (2536657)

Formula C₁₇H₁₇ClN₄O₄

MW 376.8

InChIKey BVUSIFOXTPBTBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.0666

PSA 113.52

MR 93.6814

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.3722

PM7_Total_Energy_ev -4509.12179

PM7_Electronic_Energy_ev -35460.28319

PM7_Dipole_Debye 6.7466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 350.95

PM7_COSMO_Volue_cubic_ang 409.05

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.9419327844679284

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[5-(6-chloro-2-pyridyl)-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1cc(nc(c1)Cl)c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1cccc(n1)Cl

InChI 1/C17H17ClN4O4/c1-8-13-9(10-3-2-4-12(18)21-10)5-22(16(13)20-7-19-8)17-15(25)14(24)11(6-23)26-17/h2-5,7,11,14-15,17,23-25H,6H2,1H3

InChI_3D 1S/C17H17ClN4O4/c1-8-13-9(10-3-2-4-12(18)21-10)5-22(16(13)20-7-19-8)17-15(25)14(24)11(6-23)26-17/h2-5,7,11,14-15,17,23-25H,6H2,1H3/t11-,14-,15-,17-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,17,5,9,7,8,14,11,6,12,13,10,15,26,18,19,20,21,25,23,24,22/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s6;s2s7;d6;s6;d3;;s12;s12;s13;s9;s14;d5s9;s5d10;d8s11;s4s10s15;s14s15;s12;s13;s17;s11;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s23;s24;s25;/rC:1.602,2.1082,0;1.2929,1.1571,0;.9372,2.8553,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;.309,.951,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.0466,2.6492,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-.3657,1.696,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;-.7113,3.3963,0;2.0914,2.2107,0;1.6269,.785,0;1.0939,3.3301,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5194086

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194086.sdf

Formula	C₁₇H₁₇ClN₄O₄
MW	376.8
InChIKey	BVUSIFOXTPBTBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.0666
PSA	113.52
MR	93.6814
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.3722
PM7_Total_Energy_ev	-4509.12179
PM7_Electronic_Energy_ev	-35460.28319
PM7_Dipole_Debye	6.7466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	350.95
PM7_COSMO_Volue_cubic_ang	409.05
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.9419327844679284
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[5-(6-chloro-2-pyridyl)-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cc(nc(c1)Cl)c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1cccc(n1)Cl
InChI	1/C17H17ClN4O4/c1-8-13-9(10-3-2-4-12(18)21-10)5-22(16(13)20-7-19-8)17-15(25)14(24)11(6-23)26-17/h2-5,7,11,14-15,17,23-25H,6H2,1H3
InChI_3D	1S/C17H17ClN4O4/c1-8-13-9(10-3-2-4-12(18)21-10)5-22(16(13)20-7-19-8)17-15(25)14(24)11(6-23)26-17/h2-5,7,11,14-15,17,23-25H,6H2,1H3/t11-,14-,15-,17-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,17,5,9,7,8,14,11,6,12,13,10,15,26,18,19,20,21,25,23,24,22/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s6;s2s7;d6;s6;d3;;s12;s12;s13;s9;s14;d5s9;s5d10;d8s11;s4s10s15;s14s15;s12;s13;s17;s11;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s23;s24;s25;/rC:1.602,2.1082,0;1.2929,1.1571,0;.9372,2.8553,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;.309,.951,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.0466,2.6492,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-.3657,1.696,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;-.7113,3.3963,0;2.0914,2.2107,0;1.6269,.785,0;1.0939,3.3301,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5194086
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194086.sdf