CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199275 (2542236)

Formula C₁₇H₁₇ClN₄O₄

MW 376.8

InChIKey XKSUVYNFDGJATE-UHFFFAOYNA-N

Entry_Date 2023-10-01

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 0.04

logP 1.0666

PSA 113.52

MR 93.6814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.74563

PM7_Total_Energy_ev -4509.04055

PM7_Electronic_Energy_ev -35119.68665

PM7_Dipole_Debye 6.82818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 355.95

PM7_COSMO_Volue_cubic_ang 410.02

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.940792408506429

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

SMILES c1cc(ncc1Cl)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)c1ccc(cn1)Cl

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

InChI_3D 1S/C17H17ClN4O4/c1-8-13-10(11-3-2-9(18)4-19-11)5-22(16(13)21-7-20-8)17-15(25)14(24)12(6-23)26-17/h2-5,7,12,14-15,17,23-25H,6H2,1H3/t12-,14-,15-,17-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,17,5,10,8,7,9,14,6,12,13,11,15,26,18,19,20,21,25,23,24,22/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;;;;;d4s6;s1d3;s2s7;d6;s6;;s12;s12;s13;s10;s14;s3d9;d5s10;s5d11;s4s11s15;s14s15;s12;s13;s17;s8;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;-.0466,2.6492,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;.9372,2.8553,0;.309,.951,0;-1.8258,.1969,0;-.9578,-1.3181,0;.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;-.3657,1.696,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;1.2505,3.8049,0;2.0914,2.2107,0;1.6269,.785,0;-.379,3.0228,0;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 CHEMBL5199275

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199275.sdf

Formula	C₁₇H₁₇ClN₄O₄
MW	376.8
InChIKey	XKSUVYNFDGJATE-UHFFFAOYNA-N
Entry_Date	2023-10-01
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	0.04
logP	1.0666
PSA	113.52
MR	93.6814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.74563
PM7_Total_Energy_ev	-4509.04055
PM7_Electronic_Energy_ev	-35119.68665
PM7_Dipole_Debye	6.82818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	355.95
PM7_COSMO_Volue_cubic_ang	410.02
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.940792408506429
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[5-(5-chloro-2-pyridyl)-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cc(ncc1Cl)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)c1ccc(cn1)Cl
InChI	1/C17H17ClN4O4/c1-8-13-10(11-3-2-9(18)4-19-11)5-22(16(13)21-7-20-8)17-15(25)14(24)12(6-23)26-17/h2-5,7,12,14-15,17,23-25H,6H2,1H3
InChI_3D	1S/C17H17ClN4O4/c1-8-13-10(11-3-2-9(18)4-19-11)5-22(16(13)21-7-20-8)17-15(25)14(24)12(6-23)26-17/h2-5,7,12,14-15,17,23-25H,6H2,1H3/t12-,14-,15-,17-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,17,5,10,8,7,9,14,6,12,13,11,15,26,18,19,20,21,25,23,24,22/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHH/rB:d1;;;;;d4s6;s1d3;s2s7;d6;s6;;s12;s12;s13;s10;s14;s3d9;d5s10;s5d11;s4s11s15;s14s15;s12;s13;s17;s8;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;-.0466,2.6492,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;.9372,2.8553,0;.309,.951,0;-1.8258,.1969,0;-.9578,-1.3181,0;.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;-.3657,1.696,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;1.2505,3.8049,0;2.0914,2.2107,0;1.6269,.785,0;-.379,3.0228,0;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	CHEMBL5199275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199275.sdf