CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191824 (2534163)

Formula C₁₉H₂₁N₃O₆S

MW 419.45

InChIKey FAOUKDFVRCFJDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 1.5025

PSA 143.15

MR 103.97

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.96853

PM7_Total_Energy_ev -5123.24588

PM7_Electronic_Energy_ev -41831.59503

PM7_Dipole_Debye 1.98016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 394.03

PM7_COSMO_Volue_cubic_ang 461.08

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.9559100530695934

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

SMILES c1cc(ccc1c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O)S(=O)(=O)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccc(cc1)S(=O)(=O)C

InChI 1/C19H21N3O6S/c1-10-15-13(11-3-5-12(6-4-11)29(2,26)27)7-22(18(15)21-9-20-10)19-17(25)16(24)14(8-23)28-19/h3-7,9,14,16-17,19,23-25H,8H2,1-2H3

InChI_3D 1S/C19H21N3O6S/c1-10-15-13(11-3-5-12(6-4-11)29(2,26)27)7-22(18(15)21-9-20-10)19-17(25)16(24)14(8-23)28-19/h3-7,9,14,16-17,19,23-25H,8H2,1-2H3/t14-,16-,17-,19-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,19,6,11,8,10,9,15,7,13,14,12,16,20,21,22,28,26,27,23,24,25,29/E:(3,4)(5,6)(26,27)/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;s13;s13;s14;s11;;s15;d6s11;s6d12;s5s12s16;;;s15s16;s13;s14;s19;s10s18d23d24;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s26;s27;s28;/rC:-.1304,2.4056,0;1.5196,1.8694,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1622,3.5763,0;-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;2.654,4.9316,0;-2.4863,-3.4256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;.7519,5.5497,0;2.012,6.1917,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;1.703,5.2406,0;-.6194,2.3009,0;1.8536,1.4973,0;-.1554,3.7322,0;2.3197,2.9279,0;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;2.8086,5.4071,0;2.4995,4.4561,0;3.1296,4.7771,0;-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 CHEMBL5191824

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191824.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191824.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191824.sdf

Formula	C₁₉H₂₁N₃O₆S
MW	419.45
InChIKey	FAOUKDFVRCFJDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	1.5025
PSA	143.15
MR	103.97
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.96853
PM7_Total_Energy_ev	-5123.24588
PM7_Electronic_Energy_ev	-41831.59503
PM7_Dipole_Debye	1.98016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	394.03
PM7_COSMO_Volue_cubic_ang	461.08
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.9559100530695934
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O)S(=O)(=O)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccc(cc1)S(=O)(=O)C
InChI	1/C19H21N3O6S/c1-10-15-13(11-3-5-12(6-4-11)29(2,26)27)7-22(18(15)21-9-20-10)19-17(25)16(24)14(8-23)28-19/h3-7,9,14,16-17,19,23-25H,8H2,1-2H3
InChI_3D	1S/C19H21N3O6S/c1-10-15-13(11-3-5-12(6-4-11)29(2,26)27)7-22(18(15)21-9-20-10)19-17(25)16(24)14(8-23)28-19/h3-7,9,14,16-17,19,23-25H,8H2,1-2H3/t14-,16-,17-,19-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,19,6,11,8,10,9,15,7,13,14,12,16,20,21,22,28,26,27,23,24,25,29/E:(3,4)(5,6)(26,27)/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;s13;s13;s14;s11;;s15;d6s11;s6d12;s5s12s16;;;s15s16;s13;s14;s19;s10s18d23d24;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s26;s27;s28;/rC:-.1304,2.4056,0;1.5196,1.8694,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1622,3.5763,0;-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;2.654,4.9316,0;-2.4863,-3.4256,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;.7519,5.5497,0;2.012,6.1917,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;1.703,5.2406,0;-.6194,2.3009,0;1.8536,1.4973,0;-.1554,3.7322,0;2.3197,2.9279,0;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;2.8086,5.4071,0;2.4995,4.4561,0;3.1296,4.7771,0;-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	CHEMBL5191824
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191824.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191824.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191824.sdf