CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188158 (2530106)

Formula C₁₉H₂₁N₃O₄S

MW 387.45

InChIKey ATBYZCHSSUKBCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.7401

PSA 125.93

MR 102.597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.12658

PM7_Total_Energy_ev -4532.65768

PM7_Electronic_Energy_ev -38145.51834

PM7_Dipole_Debye 6.48439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 359.18

PM7_COSMO_Volue_cubic_ang 447.53

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.494079051873914

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

SMILES c1ccc(c(c1)c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O)SC

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccccc1SC

InChI 1/C19H21N3O4S/c1-10-15-12(11-5-3-4-6-14(11)27-2)7-22(18(15)21-9-20-10)19-17(25)16(24)13(8-23)26-19/h3-7,9,13,16-17,19,23-25H,8H2,1-2H3

InChI_3D 1S/C19H21N3O4S/c1-10-15-12(11-5-3-4-6-14(11)27-2)7-22(18(15)21-9-20-10)19-17(25)16(24)13(8-23)26-19/h3-7,9,13,16-17,19,23-25H,8H2,1-2H3/t13-,16-,17-,19-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,19,6,11,8,9,15,10,7,13,14,12,16,20,21,22,26,24,25,23,27/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7s8;d4s8;d7;s7;;s13;s13;s14;s11;;s15;d6s11;s6d12;s5s12s16;s15s16;s13;s14;s19;s10s18;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;s26;/rC:.1751,3.3605,0;1.152,3.5741,0;-.1339,2.4094,0;1.8268,2.829,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.5246,1.8704,0;-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;3.1735,1.34,0;-2.4863,-3.4256,0;-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;2.1959,1.1292,0;-.1606,3.7311,0;1.3044,4.0503,0;-.6229,2.3047,0;2.3153,2.9359,0;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;3.2789,.8512,0;3.0681,1.8287,0;3.6622,1.4453,0;-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 CHEMBL5188158

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188158.sdf

Formula	C₁₉H₂₁N₃O₄S
MW	387.45
InChIKey	ATBYZCHSSUKBCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.7401
PSA	125.93
MR	102.597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.12658
PM7_Total_Energy_ev	-4532.65768
PM7_Electronic_Energy_ev	-38145.51834
PM7_Dipole_Debye	6.48439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	359.18
PM7_COSMO_Volue_cubic_ang	447.53
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.494079051873914
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-(2-methylsulfanylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
SMILES	c1ccc(c(c1)c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O)SC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccccc1SC
InChI	1/C19H21N3O4S/c1-10-15-12(11-5-3-4-6-14(11)27-2)7-22(18(15)21-9-20-10)19-17(25)16(24)13(8-23)26-19/h3-7,9,13,16-17,19,23-25H,8H2,1-2H3
InChI_3D	1S/C19H21N3O4S/c1-10-15-12(11-5-3-4-6-14(11)27-2)7-22(18(15)21-9-20-10)19-17(25)16(24)13(8-23)26-19/h3-7,9,13,16-17,19,23-25H,8H2,1-2H3/t13-,16-,17-,19-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,19,6,11,8,9,15,10,7,13,14,12,16,20,21,22,26,24,25,23,27/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s7s8;d4s8;d7;s7;;s13;s13;s14;s11;;s15;d6s11;s6d12;s5s12s16;s15s16;s13;s14;s19;s10s18;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;s26;/rC:.1751,3.3605,0;1.152,3.5741,0;-.1339,2.4094,0;1.8268,2.829,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.5246,1.8704,0;-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;3.1735,1.34,0;-2.4863,-3.4256,0;-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;2.1959,1.1292,0;-.1606,3.7311,0;1.3044,4.0503,0;-.6229,2.3047,0;2.3153,2.9359,0;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;3.2789,.8512,0;3.0681,1.8287,0;3.6622,1.4453,0;-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	CHEMBL5188158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188158.sdf