CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104379 (4551)

Formula C₁₇H₂₀N₄O₂S

MW 344.43

InChIKey LLLLRNWQWTZFCF-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

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 2.58

logP 4.2106

PSA 124.52

MR 98.2748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.15561

PM7_Total_Energy_ev -3869.65888

PM7_Electronic_Energy_ev -29819.93706

PM7_Dipole_Debye 4.63293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 348.68

PM7_COSMO_Volue_cubic_ang 414.09

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.2040199382638277

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

SMILES c1cc(c(cc1OC)CCCc2csc3c2c(nc(n3)N)N)OC

Canonical_SMILES COc1ccc(cc1CCCc1csc2c1c(N)nc(n2)N)OC

InChI 1/C17H20N4O2S/c1-22-12-6-7-13(23-2)10(8-12)4-3-5-11-9-24-16-14(11)15(18)20-17(19)21-16/h6-9H,3-5H2,1-2H3,(H4,18,19,20,21)/f/h18-19H2

InChI_3D 1S/C17H20N4O2S/c1-22-12-6-7-13(23-2)10(8-12)4-3-5-11-9-24-16-14(11)15(18)20-17(19)21-16/h6-9H,3-5H2,1-2H3,(H4,18,19,20,21)

AuxInfo 1/1/N:13,14,17,15,16,1,2,3,4,6,7,8,9,5,10,11,12,20,21,18,19,22,23,24/F:m/rA:44nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;d5;s5;;;;s6;s7;s15s16;s10d12;d11s12;s10;s12;s8s13;s9s14;s4s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;/rC:4.5577,-6.0211,0;3.5739,-5.8149,0;4.9135,-4.3229,0;3.2858,.5023,0;1.736,-.0012,0;3.9297,-4.1168,0;2.6938,-.3125,0;5.2225,-5.274,0;3.2549,-4.8617,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;6.8683,-4.734,0;1.6092,-5.4017,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;6.2013,-5.4791,0;2.2761,-4.6567,0;2.6938,1.3169,0;4.7143,-6.4959,0;3.2415,-6.1884,0;5.2475,-3.9509,0;3.7858,.5023,0;6.4957,-4.4005,0;7.2408,-5.0675,0;7.2017,-4.3615,0;1.9817,-5.7352,0;1.2366,-5.0683,0;1.2757,-5.7743,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;

Duplicates CHEMBL104379

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104379.sdf

Formula	C₁₇H₂₀N₄O₂S
MW	344.43
InChIKey	LLLLRNWQWTZFCF-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
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	2.58
logP	4.2106
PSA	124.52
MR	98.2748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.15561
PM7_Total_Energy_ev	-3869.65888
PM7_Electronic_Energy_ev	-29819.93706
PM7_Dipole_Debye	4.63293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	348.68
PM7_COSMO_Volue_cubic_ang	414.09
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.2040199382638277
OPENEYE_Name	5-[3-(2,5-dimethoxyphenyl)propyl]thieno[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1OC)CCCc2csc3c2c(nc(n3)N)N)OC
Canonical_SMILES	COc1ccc(cc1CCCc1csc2c1c(N)nc(n2)N)OC
InChI	1/C17H20N4O2S/c1-22-12-6-7-13(23-2)10(8-12)4-3-5-11-9-24-16-14(11)15(18)20-17(19)21-16/h6-9H,3-5H2,1-2H3,(H4,18,19,20,21)/f/h18-19H2
InChI_3D	1S/C17H20N4O2S/c1-22-12-6-7-13(23-2)10(8-12)4-3-5-11-9-24-16-14(11)15(18)20-17(19)21-16/h6-9H,3-5H2,1-2H3,(H4,18,19,20,21)
AuxInfo	1/1/N:13,14,17,15,16,1,2,3,4,6,7,8,9,5,10,11,12,20,21,18,19,22,23,24/F:m/rA:44nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s2d6;d5;s5;;;;s6;s7;s15s16;s10d12;d11s12;s10;s12;s8s13;s9s14;s4s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;/rC:4.5577,-6.0211,0;3.5739,-5.8149,0;4.9135,-4.3229,0;3.2858,.5023,0;1.736,-.0012,0;3.9297,-4.1168,0;2.6938,-.3125,0;5.2225,-5.274,0;3.2549,-4.8617,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;6.8683,-4.734,0;1.6092,-5.4017,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;6.2013,-5.4791,0;2.2761,-4.6567,0;2.6938,1.3169,0;4.7143,-6.4959,0;3.2415,-6.1884,0;5.2475,-3.9509,0;3.7858,.5023,0;6.4957,-4.4005,0;7.2408,-5.0675,0;7.2017,-4.3615,0;1.9817,-5.7352,0;1.2366,-5.0683,0;1.2757,-5.7743,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;
Duplicates	CHEMBL104379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104379.sdf