CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102420 (2569)

Formula C₁₄H₁₃N₃S

MW 255.34

InChIKey PKUUIPIUCXLTDX-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

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 3.39

logP 3.9374

PSA 66.05

MR 76.0147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.15515

PM7_Total_Energy_ev -2629.76238

PM7_Electronic_Energy_ev -17577.15397

PM7_Dipole_Debye 4.80605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 278.17

PM7_COSMO_Volue_cubic_ang 301.54

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 2.7281665397308963

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

SMILES c1ccc(cc1)C(C)Nc2c3ccsc3ncn2

Canonical_SMILES C[C@@H](c1ccccc1)Nc1ncnc2c1ccs2

InChI 1/C14H13N3S/c1-10(11-5-3-2-4-6-11)17-13-12-7-8-18-14(12)16-9-15-13/h2-10H,1H3,(H,15,16,17)/f/h17H

InChI_3D 1S/C14H13N3S/c1-10(11-5-3-2-4-6-11)17-13-12-7-8-18-14(12)16-9-15-13/h2-10H,1H3,(H,15,16,17)/t10-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,14,10,9,11,12,15,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:31cCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s6;d4s5;d9;s9;;s10s13;d8s11;s8d12;s11s14;s7s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s17;/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;2.6938,-.3125,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;-1.5148,-2.8716,0;.868,-.4978,0;1.736,1.0058,0;.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;2.8483,-.788,0;3.7858,.5023,0;-.4337,1.2545,0;.0676,-3.1134,0;.9339,-2.6139,0;.7505,-3.2968,0;-.2486,-1.5642,0;1.3004,-1.748,0;

Duplicates CHEMBL102420;CHEMBL1302130_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102420.sdf

Formula	C₁₄H₁₃N₃S
MW	255.34
InChIKey	PKUUIPIUCXLTDX-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
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	3.39
logP	3.9374
PSA	66.05
MR	76.0147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.15515
PM7_Total_Energy_ev	-2629.76238
PM7_Electronic_Energy_ev	-17577.15397
PM7_Dipole_Debye	4.80605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	278.17
PM7_COSMO_Volue_cubic_ang	301.54
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	2.7281665397308963
OPENEYE_Name	~{N}-[(1~{S})-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c3ccsc3ncn2
Canonical_SMILES	C[C@@H](c1ccccc1)Nc1ncnc2c1ccs2
InChI	1/C14H13N3S/c1-10(11-5-3-2-4-6-11)17-13-12-7-8-18-14(12)16-9-15-13/h2-10H,1H3,(H,15,16,17)/f/h17H
InChI_3D	1S/C14H13N3S/c1-10(11-5-3-2-4-6-11)17-13-12-7-8-18-14(12)16-9-15-13/h2-10H,1H3,(H,15,16,17)/t10-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,14,10,9,11,12,15,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:31cCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s6;d4s5;d9;s9;;s10s13;d8s11;s8d12;s11s14;s7s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s17;/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;2.6938,-.3125,0;3.2858,.5023,0;0,1.0058,0;1.736,-.0012,0;-1.5148,-2.8716,0;.868,-.4978,0;1.736,1.0058,0;.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;2.8483,-.788,0;3.7858,.5023,0;-.4337,1.2545,0;.0676,-3.1134,0;.9339,-2.6139,0;.7505,-3.2968,0;-.2486,-1.5642,0;1.3004,-1.748,0;
Duplicates	CHEMBL102420;CHEMBL1302130_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102420.sdf