CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187017_t0 (2528896)

Formula C₁₉H₂₁N₇O₂S

MW 411.48

InChIKey SHUVGHWEFNNJBT-UDFIBAKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.8314

PSA 126.83

MR 110.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.13654

PM7_Total_Energy_ev -4685.30441

PM7_Electronic_Energy_ev -37678.82222

PM7_Dipole_Debye 8.27654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 420.63

PM7_COSMO_Volue_cubic_ang 468.29

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 3.1477538306713413

OPENEYE_Name 3-isopropyl-5-methylsulfonyl-~{N}-[(4-pyrazol-1-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

SMILES c1cc(ccc1CNc2c3c(c([nH]n3)C(C)C)nc(n2)S(=O)(=O)C)n4cccn4

Canonical_SMILES CC(c1[nH]nc2c1nc(nc2NCc1ccc(cc1)n1cccn1)S(=O)(=O)C)C

InChI 1/C19H21N7O2S/c1-12(2)15-16-17(25-24-15)18(23-19(22-16)29(3,27)28)20-11-13-5-7-14(8-6-13)26-10-4-9-21-26/h4-10,12H,11H2,1-3H3,(H,24,25)(H,20,22,23)/f/h20,24H

InChI_3D 1S/C19H21N7O2S/c1-12(2)15-16-17(25-24-15)18(23-19(22-16)29(3,27)28)20-11-13-5-7-14(8-6-13)26-10-4-9-21-26/h4-10,12H,11H2,1-3H3,(H,24,25)(H,20,22,23)

AuxInfo 1/1/N:15,16,17,5,1,2,3,4,6,7,18,19,8,11,12,9,10,13,14,26,20,21,23,24,22,25,27,28,29/E:(1,2)(5,6)(7,8)(27,28)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;;s9;s3d4;d9;s10;;;;;s8;s12s15s16;d6;s9d14;d10;d13s14;s12s22;s7s11s20;s13s18;;;s14s17d27d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;s26;/rC:-2.5966,1.4975,0;-1.7291,3,0;-3.4672,2.0001,0;-2.5997,3.5026,0;-5.9257,3.8421,0;-5.4247,4.7074,0;-5.2545,3.0988,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-3.4731,3.0052,0;1.8258,-1.8263,0;;-.868,-1.5137,0;3.0858,-2.4684,0;1.1837,-3.0863,0;-2.5986,-2.5161,0;-.866,1.5,0;2.1348,-2.7774,0;-4.4452,4.5042,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;2.4178,-1.0115,0;-4.3391,3.5052,0;0,1,0;-2.2345,-1.1496,0;-1.2321,-2.8802,0;-1.7333,-2.0149,0;-2.5959,.9975,0;-1.2958,3.2494,0;-3.8995,1.7488,0;-2.5982,4.0026,0;-6.423,3.7898,0;-5.6289,5.1638,0;-5.3584,2.6097,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-2.8493,-2.0835,0;-3.0313,-2.7667,0;-2.348,-2.9488,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;2.9178,-1.0115,0;.433,1.25,0;

Duplicates CHEMBL5187017_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187017_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187017_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187017_t0.sdf

Formula	C₁₉H₂₁N₇O₂S
MW	411.48
InChIKey	SHUVGHWEFNNJBT-UDFIBAKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.8314
PSA	126.83
MR	110.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.13654
PM7_Total_Energy_ev	-4685.30441
PM7_Electronic_Energy_ev	-37678.82222
PM7_Dipole_Debye	8.27654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	420.63
PM7_COSMO_Volue_cubic_ang	468.29
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	3.1477538306713413
OPENEYE_Name	3-isopropyl-5-methylsulfonyl-~{N}-[(4-pyrazol-1-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
SMILES	c1cc(ccc1CNc2c3c(c([nH]n3)C(C)C)nc(n2)S(=O)(=O)C)n4cccn4
Canonical_SMILES	CC(c1[nH]nc2c1nc(nc2NCc1ccc(cc1)n1cccn1)S(=O)(=O)C)C
InChI	1/C19H21N7O2S/c1-12(2)15-16-17(25-24-15)18(23-19(22-16)29(3,27)28)20-11-13-5-7-14(8-6-13)26-10-4-9-21-26/h4-10,12H,11H2,1-3H3,(H,24,25)(H,20,22,23)/f/h20,24H
InChI_3D	1S/C19H21N7O2S/c1-12(2)15-16-17(25-24-15)18(23-19(22-16)29(3,27)28)20-11-13-5-7-14(8-6-13)26-10-4-9-21-26/h4-10,12H,11H2,1-3H3,(H,24,25)(H,20,22,23)
AuxInfo	1/1/N:15,16,17,5,1,2,3,4,6,7,18,19,8,11,12,9,10,13,14,26,20,21,23,24,22,25,27,28,29/E:(1,2)(5,6)(7,8)(27,28)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;;s9;s3d4;d9;s10;;;;;s8;s12s15s16;d6;s9d14;d10;d13s14;s12s22;s7s11s20;s13s18;;;s14s17d27d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;s26;/rC:-2.5966,1.4975,0;-1.7291,3,0;-3.4672,2.0001,0;-2.5997,3.5026,0;-5.9257,3.8421,0;-5.4247,4.7074,0;-5.2545,3.0988,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-3.4731,3.0052,0;1.8258,-1.8263,0;;-.868,-1.5137,0;3.0858,-2.4684,0;1.1837,-3.0863,0;-2.5986,-2.5161,0;-.866,1.5,0;2.1348,-2.7774,0;-4.4452,4.5042,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;2.4178,-1.0115,0;-4.3391,3.5052,0;0,1,0;-2.2345,-1.1496,0;-1.2321,-2.8802,0;-1.7333,-2.0149,0;-2.5959,.9975,0;-1.2958,3.2494,0;-3.8995,1.7488,0;-2.5982,4.0026,0;-6.423,3.7898,0;-5.6289,5.1638,0;-5.3584,2.6097,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-2.8493,-2.0835,0;-3.0313,-2.7667,0;-2.348,-2.9488,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;2.9178,-1.0115,0;.433,1.25,0;
Duplicates	CHEMBL5187017_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187017_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187017_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187017_t0.sdf