CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106546 (6914)

Formula C₁₅H₁₅N₃S

MW 269.36

InChIKey TZZBXWCUBUFGEA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.2458

PSA 66.05

MR 80.9807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.07503

PM7_Total_Energy_ev -2779.88298

PM7_Electronic_Energy_ev -19282.99384

PM7_Dipole_Debye 3.45996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 296.39

PM7_COSMO_Volue_cubic_ang 322.77

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 2.7804595452141725

OPENEYE_Name 7-methyl-~{N}-[(1~{S})-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine

SMILES c1ccc(cc1)C(C)Nc2c3c(c(cs3)C)ncn2

Canonical_SMILES C[C@@H](c1ccccc1)Nc1ncnc2c1scc2C

InChI 1/C15H15N3S/c1-10-8-19-14-13(10)16-9-17-15(14)18-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,16,17,18)/f/h18H

InChI_3D 1S/C15H15N3S/c1-10-8-19-14-13(10)16-9-17-15(14)18-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,16,17,18)/t11-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,9,15,8,10,11,12,16,17,18,19/E:(4,5)(6,7)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;d10;s11;s9;;s8s14;d7s10;s7d12;s12s15;s6s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s18;/rC:-3.2546,4.894,0;-2.39,5.3965,0;-3.2575,3.894,0;-1.5195,4.8939,0;-2.387,3.3914,0;3.2858,.5023,0;;-1.5136,3.8888,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.0028,-1.2636,0;-.498,2.1478,0;.002,3.0138,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;2.6938,1.3169,0;-3.6876,5.144,0;-2.3908,5.8965,0;-3.6909,3.6446,0;-1.0872,5.1452,0;-2.3885,2.8914,0;3.7858,.5023,0;-.4327,-.2506,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;-.065,1.8978,0;-.931,2.3978,0;-.748,1.7148,0;.252,3.4468,0;1.301,2.7638,0;

Duplicates CHEMBL106546

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106546.sdf

Formula	C₁₅H₁₅N₃S
MW	269.36
InChIKey	TZZBXWCUBUFGEA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.2458
PSA	66.05
MR	80.9807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.07503
PM7_Total_Energy_ev	-2779.88298
PM7_Electronic_Energy_ev	-19282.99384
PM7_Dipole_Debye	3.45996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	296.39
PM7_COSMO_Volue_cubic_ang	322.77
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	2.7804595452141725
OPENEYE_Name	7-methyl-~{N}-[(1~{S})-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c3c(c(cs3)C)ncn2
Canonical_SMILES	C[C@@H](c1ccccc1)Nc1ncnc2c1scc2C
InChI	1/C15H15N3S/c1-10-8-19-14-13(10)16-9-17-15(14)18-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,16,17,18)/f/h18H
InChI_3D	1S/C15H15N3S/c1-10-8-19-14-13(10)16-9-17-15(14)18-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,16,17,18)/t11-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,9,15,8,10,11,12,16,17,18,19/E:(4,5)(6,7)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;d10;s11;s9;;s8s14;d7s10;s7d12;s12s15;s6s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s18;/rC:-3.2546,4.894,0;-2.39,5.3965,0;-3.2575,3.894,0;-1.5195,4.8939,0;-2.387,3.3914,0;3.2858,.5023,0;;-1.5136,3.8888,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;3.0028,-1.2636,0;-.498,2.1478,0;.002,3.0138,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;2.6938,1.3169,0;-3.6876,5.144,0;-2.3908,5.8965,0;-3.6909,3.6446,0;-1.0872,5.1452,0;-2.3885,2.8914,0;3.7858,.5023,0;-.4327,-.2506,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1573,-1.7391,0;-.065,1.8978,0;-.931,2.3978,0;-.748,1.7148,0;.252,3.4468,0;1.301,2.7638,0;
Duplicates	CHEMBL106546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106546.sdf