CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104787 (4982)

Formula C₁₆H₁₈N₄O₂S

MW 330.4

InChIKey WVIZZYJRTWDOHO-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 4

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 2.24

logP 3.9345

PSA 124.52

MR 93.6268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.66793

PM7_Total_Energy_ev -3719.81804

PM7_Electronic_Energy_ev -27884.2334

PM7_Dipole_Debye 3.37255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.099

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 333.63

PM7_COSMO_Volue_cubic_ang 381.97

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 8.099

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.1375

PM7_Electronigativity_ev 4.1375

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 2.1606596301905845

OPENEYE_Name 6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-thieno[2,3-d]pyrimidine-2,4-diamine

SMILES c1cc(c(cc1OC)Cc2c(c3c(nc(nc3s2)N)N)C)OC

Canonical_SMILES COc1ccc(cc1Cc1sc2c(c1C)c(N)nc(n2)N)OC

InChI 1/C16H18N4O2S/c1-8-12(23-15-13(8)14(17)19-16(18)20-15)7-9-6-10(21-2)4-5-11(9)22-3/h4-6H,7H2,1-3H3,(H4,17,18,19,20)/f/h17-18H2

InChI_3D 1S/C16H18N4O2S/c1-8-12(23-15-13(8)14(17)19-16(18)20-15)7-9-6-10(21-2)4-5-11(9)22-3/h4-6H,7H2,1-3H3,(H4,17,18,19,20)

AuxInfo 1/1/N:13,14,15,1,2,3,16,6,5,7,8,9,4,10,11,12,19,20,17,18,21,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s1d3;s2d5;d6;d4;s4;;s6;;;s5s9;s10d12;d11s12;s10;s12;s7s14;s8s15;s9s11;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;/rC:7.2909,.4936,0;6.7909,1.3656,0;5.7859,-.3696,0;1.736,-.0012,0;5.2858,.5024,0;2.6938,-.3125,0;6.7859,-.3696,0;5.7858,1.3744,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;6.7809,-2.1016,0;5.7908,3.1064,0;4.2858,.5024,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;7.2834,-1.237,0;5.2883,2.2419,0;2.6938,1.3169,0;7.7909,.4914,0;7.0434,1.7971,0;5.5353,-.8022,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;6.3486,-1.8503,0;7.2132,-2.3528,0;6.5296,-2.5339,0;6.223,2.8552,0;5.3585,3.3577,0;6.042,3.5387,0;4.2858,1.0024,0;4.2858,.0024,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;

Duplicates CHEMBL104787

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104787.sdf

Formula	C₁₆H₁₈N₄O₂S
MW	330.4
InChIKey	WVIZZYJRTWDOHO-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	4
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	2.24
logP	3.9345
PSA	124.52
MR	93.6268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.66793
PM7_Total_Energy_ev	-3719.81804
PM7_Electronic_Energy_ev	-27884.2334
PM7_Dipole_Debye	3.37255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.099
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	333.63
PM7_COSMO_Volue_cubic_ang	381.97
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	8.099
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.1375
PM7_Electronigativity_ev	4.1375
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	2.1606596301905845
OPENEYE_Name	6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-thieno[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1OC)Cc2c(c3c(nc(nc3s2)N)N)C)OC
Canonical_SMILES	COc1ccc(cc1Cc1sc2c(c1C)c(N)nc(n2)N)OC
InChI	1/C16H18N4O2S/c1-8-12(23-15-13(8)14(17)19-16(18)20-15)7-9-6-10(21-2)4-5-11(9)22-3/h4-6H,7H2,1-3H3,(H4,17,18,19,20)/f/h17-18H2
InChI_3D	1S/C16H18N4O2S/c1-8-12(23-15-13(8)14(17)19-16(18)20-15)7-9-6-10(21-2)4-5-11(9)22-3/h4-6H,7H2,1-3H3,(H4,17,18,19,20)
AuxInfo	1/1/N:13,14,15,1,2,3,16,6,5,7,8,9,4,10,11,12,19,20,17,18,21,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s1d3;s2d5;d6;d4;s4;;s6;;;s5s9;s10d12;d11s12;s10;s12;s7s14;s8s15;s9s11;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s20;/rC:7.2909,.4936,0;6.7909,1.3656,0;5.7859,-.3696,0;1.736,-.0012,0;5.2858,.5024,0;2.6938,-.3125,0;6.7859,-.3696,0;5.7858,1.3744,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;6.7809,-2.1016,0;5.7908,3.1064,0;4.2858,.5024,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;7.2834,-1.237,0;5.2883,2.2419,0;2.6938,1.3169,0;7.7909,.4914,0;7.0434,1.7971,0;5.5353,-.8022,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;6.3486,-1.8503,0;7.2132,-2.3528,0;6.5296,-2.5339,0;6.223,2.8552,0;5.3585,3.3577,0;6.042,3.5387,0;4.2858,1.0024,0;4.2858,.0024,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;
Duplicates	CHEMBL104787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104787.sdf