CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101750 (1885)

Formula C₁₅H₁₅N₃S

MW 269.36

InChIKey LCFHPSURWAMLTO-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 3.68

logP 4.2458

PSA 66.05

MR 80.9807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.51546

PM7_Total_Energy_ev -2779.8846

PM7_Electronic_Energy_ev -19596.73291

PM7_Dipole_Debye 5.43753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 288.32

PM7_COSMO_Volue_cubic_ang 324.5

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.4965

PM7_Electronigativity_ev 4.4965

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 2.5924493204256955

OPENEYE_Name 5-methyl-~{N}-[(1~{S})-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)C(C)Nc2c3c(csc3ncn2)C

Canonical_SMILES C[C@@H](c1ccccc1)Nc1ncnc2c1c(C)cs2

InChI 1/C15H15N3S/c1-10-8-19-15-13(10)14(16-9-17-15)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/c1-10-8-19-15-13(10)14(16-9-17-15)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:13,14,1,2,3,4,5,6,7,10,15,9,8,11,12,16,17,18,19/E:(4,5)(6,7)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;d8;s8;s10;;s9s14;d7s11;s7d12;s11s15;s6s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s18;/rC:-3.2564,-3.8759,0;-2.3921,-4.3788,0;-3.2588,-2.8758,0;-1.5213,-3.8767,0;-2.388,-2.3737,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;-1.5148,-2.8716,0;2.6938,-.3125,0;.868,-.4978,0;1.736,1.0058,0;3.0028,-1.2636,0;.5007,-2.8636,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;-3.6895,-4.1256,0;-2.393,-4.8788,0;-3.692,-2.6262,0;-1.0891,-4.1282,0;-2.3892,-1.8737,0;3.7858,.5023,0;-.4337,1.2545,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;.0676,-3.1134,0;.9339,-2.6139,0;.7505,-3.2968,0;-.2486,-1.5642,0;1.3004,-1.748,0;

Duplicates CHEMBL101750

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101750.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101750.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101750.sdf

Formula	C₁₅H₁₅N₃S
MW	269.36
InChIKey	LCFHPSURWAMLTO-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	3.68
logP	4.2458
PSA	66.05
MR	80.9807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.51546
PM7_Total_Energy_ev	-2779.8846
PM7_Electronic_Energy_ev	-19596.73291
PM7_Dipole_Debye	5.43753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	288.32
PM7_COSMO_Volue_cubic_ang	324.5
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.4965
PM7_Electronigativity_ev	4.4965
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	2.5924493204256955
OPENEYE_Name	5-methyl-~{N}-[(1~{S})-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c3c(csc3ncn2)C
Canonical_SMILES	C[C@@H](c1ccccc1)Nc1ncnc2c1c(C)cs2
InChI	1/C15H15N3S/c1-10-8-19-15-13(10)14(16-9-17-15)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/c1-10-8-19-15-13(10)14(16-9-17-15)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:13,14,1,2,3,4,5,6,7,10,15,9,8,11,12,16,17,18,19/E:(4,5)(6,7)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;d8;s8;s10;;s9s14;d7s11;s7d12;s11s15;s6s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s18;/rC:-3.2564,-3.8759,0;-2.3921,-4.3788,0;-3.2588,-2.8758,0;-1.5213,-3.8767,0;-2.388,-2.3737,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;-1.5148,-2.8716,0;2.6938,-.3125,0;.868,-.4978,0;1.736,1.0058,0;3.0028,-1.2636,0;.5007,-2.8636,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;2.6938,1.3169,0;-3.6895,-4.1256,0;-2.393,-4.8788,0;-3.692,-2.6262,0;-1.0891,-4.1282,0;-2.3892,-1.8737,0;3.7858,.5023,0;-.4337,1.2545,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;.0676,-3.1134,0;.9339,-2.6139,0;.7505,-3.2968,0;-.2486,-1.5642,0;1.3004,-1.748,0;
Duplicates	CHEMBL101750
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101750.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101750.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101750.sdf