CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107023 (7456)

Formula C₁₆H₁₈N₄O₂S

MW 330.4

InChIKey XJFDLPAAAIBWID-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.8205

PSA 124.52

MR 93.4678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.09243

PM7_Total_Energy_ev -3719.65523

PM7_Electronic_Energy_ev -28682.50377

PM7_Dipole_Debye 3.52948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 319.24

PM7_COSMO_Volue_cubic_ang 386.12

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.1715

PM7_Electronigativity_ev 4.1715

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.191889690137297

OPENEYE_Name 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine

SMILES c1cc(c(cc1OC)CCc2csc3c2c(nc(n3)N)N)OC

Canonical_SMILES COc1ccc(cc1CCc1csc2c1c(N)nc(n2)N)OC

InChI 1/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)/f/h17-18H2

InChI_3D 1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,6,7,8,9,5,10,11,12,19,20,17,18,21,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;d5;s5;;;;s6;s7s15;s10d12;d11s12;s10;s12;s8s13;s9s14;s4s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;/rC:4.2487,-5.07,0;3.2649,-4.8638,0;4.6045,-3.3719,0;3.2858,.5023,0;1.736,-.0012,0;3.6207,-3.1657,0;2.6938,-.3125,0;4.9136,-4.3229,0;2.9459,-3.9107,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;6.5593,-3.7829,0;1.3002,-4.4507,0;3.3117,-2.2146,0;3.0028,-1.2636,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;5.8923,-4.528,0;1.9672,-3.7056,0;2.6938,1.3169,0;4.4053,-5.5448,0;2.9325,-5.2374,0;4.9386,-2.9998,0;3.7858,.5023,0;6.1868,-3.4494,0;6.9318,-4.1164,0;6.8928,-3.4104,0;1.6727,-4.7842,0;.9276,-4.1172,0;.9667,-4.8232,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;

Duplicates CHEMBL107023

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107023.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107023.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107023.sdf

Formula	C₁₆H₁₈N₄O₂S
MW	330.4
InChIKey	XJFDLPAAAIBWID-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.8205
PSA	124.52
MR	93.4678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.09243
PM7_Total_Energy_ev	-3719.65523
PM7_Electronic_Energy_ev	-28682.50377
PM7_Dipole_Debye	3.52948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	319.24
PM7_COSMO_Volue_cubic_ang	386.12
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.1715
PM7_Electronigativity_ev	4.1715
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.191889690137297
OPENEYE_Name	5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1OC)CCc2csc3c2c(nc(n3)N)N)OC
Canonical_SMILES	COc1ccc(cc1CCc1csc2c1c(N)nc(n2)N)OC
InChI	1/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)/f/h17-18H2
InChI_3D	1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,6,7,8,9,5,10,11,12,19,20,17,18,21,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;d5;s5;;;;s6;s7s15;s10d12;d11s12;s10;s12;s8s13;s9s14;s4s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;/rC:4.2487,-5.07,0;3.2649,-4.8638,0;4.6045,-3.3719,0;3.2858,.5023,0;1.736,-.0012,0;3.6207,-3.1657,0;2.6938,-.3125,0;4.9136,-4.3229,0;2.9459,-3.9107,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;6.5593,-3.7829,0;1.3002,-4.4507,0;3.3117,-2.2146,0;3.0028,-1.2636,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;5.8923,-4.528,0;1.9672,-3.7056,0;2.6938,1.3169,0;4.4053,-5.5448,0;2.9325,-5.2374,0;4.9386,-2.9998,0;3.7858,.5023,0;6.1868,-3.4494,0;6.9318,-4.1164,0;6.8928,-3.4104,0;1.6727,-4.7842,0;.9276,-4.1172,0;.9667,-4.8232,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;
Duplicates	CHEMBL107023
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107023.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107023.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107023.sdf