CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199692_t0 (2542681)

Formula C₁₉H₁₉N₇S

MW 377.47

InChIKey SSSSDMAWWISSGW-DQRKQCMMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.9071

PSA 131.07

MR 108.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.87962

PM7_Total_Energy_ev -4068.39603

PM7_Electronic_Energy_ev -31698.22014

PM7_Dipole_Debye 3.93224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 400.35

PM7_COSMO_Volue_cubic_ang 441.32

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 3.329665912571349

OPENEYE_Name 3-isopropyl-7-[(4-pyrazin-2-ylphenyl)methylamino]-1~{H}-pyrazolo[4,3-d]pyrimidine-5-thiol

SMILES c1cc(ccc1c2cnccn2)CNc3c4c(c(n[nH]4)C(C)C)nc(n3)S

Canonical_SMILES Sc1nc(NCc2ccc(cc2)c2cnccn2)c2c(n1)c(n[nH]2)C(C)C

InChI 1/C19H19N7S/c1-11(2)15-16-17(26-25-15)18(24-19(27)23-16)22-9-12-3-5-13(6-4-12)14-10-20-7-8-21-14/h3-8,10-11H,9H2,1-2H3,(H,25,26)(H2,22,23,24,27)/f/h22,26-27H

InChI_3D 1S/C19H19N7S/c1-11(2)15-16-17(26-25-15)18(24-19(27)23-16)22-9-12-3-5-13(6-4-12)14-10-20-7-8-21-14/h3-8,10-11H,9H2,1-2H3,(H,25,26)(H2,22,23,24,27)

AuxInfo 1/1/N:16,17,3,4,1,2,5,6,18,7,19,9,8,12,13,10,11,14,15,20,21,26,22,24,23,25,27/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;;d10;s7s8;s10;s11;;;;s9;s13s16s17;s5d7;s6d12;s10d15;d13;d14s15;s11s23;s14s18;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s25;s26;s27;/rC:-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-6.0799,4.5,0;-5.2109,5.0051,0;-5.2081,3.0001,0;-3.4731,3.0052,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-4.3391,3.5052,0;1.8258,-1.8263,0;;-.868,-1.5137,0;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;2.1348,-2.7774,0;-6.0742,3.5,0;-4.3362,4.5102,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-6.5139,4.7482,0;-5.2138,5.5051,0;-5.2074,2.5001,0;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;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5199692_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199692_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199692_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199692_t0.sdf

Formula	C₁₉H₁₉N₇S
MW	377.47
InChIKey	SSSSDMAWWISSGW-DQRKQCMMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.9071
PSA	131.07
MR	108.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.87962
PM7_Total_Energy_ev	-4068.39603
PM7_Electronic_Energy_ev	-31698.22014
PM7_Dipole_Debye	3.93224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	400.35
PM7_COSMO_Volue_cubic_ang	441.32
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	3.329665912571349
OPENEYE_Name	3-isopropyl-7-[(4-pyrazin-2-ylphenyl)methylamino]-1~{H}-pyrazolo[4,3-d]pyrimidine-5-thiol
SMILES	c1cc(ccc1c2cnccn2)CNc3c4c(c(n[nH]4)C(C)C)nc(n3)S
Canonical_SMILES	Sc1nc(NCc2ccc(cc2)c2cnccn2)c2c(n1)c(n[nH]2)C(C)C
InChI	1/C19H19N7S/c1-11(2)15-16-17(26-25-15)18(24-19(27)23-16)22-9-12-3-5-13(6-4-12)14-10-20-7-8-21-14/h3-8,10-11H,9H2,1-2H3,(H,25,26)(H2,22,23,24,27)/f/h22,26-27H
InChI_3D	1S/C19H19N7S/c1-11(2)15-16-17(26-25-15)18(24-19(27)23-16)22-9-12-3-5-13(6-4-12)14-10-20-7-8-21-14/h3-8,10-11H,9H2,1-2H3,(H,25,26)(H2,22,23,24,27)
AuxInfo	1/1/N:16,17,3,4,1,2,5,6,18,7,19,9,8,12,13,10,11,14,15,20,21,26,22,24,23,25,27/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;;d10;s7s8;s10;s11;;;;s9;s13s16s17;s5d7;s6d12;s10d15;d13;d14s15;s11s23;s14s18;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s25;s26;s27;/rC:-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-6.0799,4.5,0;-5.2109,5.0051,0;-5.2081,3.0001,0;-3.4731,3.0052,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-4.3391,3.5052,0;1.8258,-1.8263,0;;-.868,-1.5137,0;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;2.1348,-2.7774,0;-6.0742,3.5,0;-4.3362,4.5102,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;-1.7333,-2.0149,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-6.5139,4.7482,0;-5.2138,5.5051,0;-5.2074,2.5001,0;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;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5199692_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199692_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199692_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199692_t0.sdf