CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192090 (2534460)

Formula C₁₉H₁₉N₃O₄S

MW 385.44

InChIKey DDEAIYBSMAADLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.2232

PSA 102.02

MR 106.601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.83563

PM7_Total_Energy_ev -4503.07409

PM7_Electronic_Energy_ev -36251.28191

PM7_Dipole_Debye 4.38605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 377.01

PM7_COSMO_Volue_cubic_ang 427.11

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 3.275856653340948

OPENEYE_Name [2-(azetidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

SMILES c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)N4CCC4

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)c1nc(nc2c1scc2)N1CCC1

InChI 1/C19H19N3O4S/c1-24-13-9-11(10-14(25-2)17(13)26-3)16(23)15-18-12(5-8-27-18)20-19(21-15)22-6-4-7-22/h5,8-10H,4,6-7H2,1-3H3

InChI_3D 1S/C19H19N3O4S/c1-24-13-9-11(10-14(25-2)17(13)26-3)16(23)15-18-12(5-8-27-18)20-19(21-15)22-6-4-7-22/h5,8-10H,4,6-7H2,1-3H3

AuxInfo 1/0/N:17,18,19,14,1,15,16,4,2,3,5,6,7,8,11,13,9,10,12,20,21,22,23,24,25,26,27/E:(1,2)(6,7)(9,10)(13,14)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;s14;s14;;;;s6d12;d11s12;s12s15s16;d13;s7s17;s8s18;s9s19;s4s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.6938,-.3125,0;.0049,4.0138,0;-.8626,2.5113,0;3.2858,.5023,0;.002,3.0138,0;1.736,-.0012,0;-.8656,4.5164,0;-1.7332,3.0139,0;-1.7391,4.019,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-2.0889,-1.2101,0;-1.1227,-1.4675,0;-1.8315,-.2439,0;.0048,6.0139,0;-2.5947,1.5113,0;-2.6051,5.519,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-.8627,5.5164,0;-2.5977,2.5113,0;-2.6051,4.519,0;2.6938,1.3169,0;2.8483,-.788,0;.4383,4.2632,0;-.8619,2.0113,0;3.7858,.5023,0;-2.5721,-1.0814,0;-2.2176,-1.6932,0;-1.2514,-1.9506,0;-.6396,-1.5962,0;-1.7028,.2393,0;-2.3147,-.1151,0;.2535,5.5801,0;-.2439,6.4476,0;.4385,6.2626,0;-2.0948,1.5128,0;-3.0947,1.5099,0;-2.5933,1.0113,0;-3.1051,5.519,0;-2.1051,5.519,0;-2.6051,6.019,0;

Duplicates CHEMBL5192090

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192090.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192090.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192090.sdf

Formula	C₁₉H₁₉N₃O₄S
MW	385.44
InChIKey	DDEAIYBSMAADLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.2232
PSA	102.02
MR	106.601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.83563
PM7_Total_Energy_ev	-4503.07409
PM7_Electronic_Energy_ev	-36251.28191
PM7_Dipole_Debye	4.38605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	377.01
PM7_COSMO_Volue_cubic_ang	427.11
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	3.275856653340948
OPENEYE_Name	[2-(azetidin-1-yl)thieno[3,2-d]pyrimidin-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1csc2c1nc(nc2C(=O)c3cc(c(c(c3)OC)OC)OC)N4CCC4
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)c1nc(nc2c1scc2)N1CCC1
InChI	1/C19H19N3O4S/c1-24-13-9-11(10-14(25-2)17(13)26-3)16(23)15-18-12(5-8-27-18)20-19(21-15)22-6-4-7-22/h5,8-10H,4,6-7H2,1-3H3
InChI_3D	1S/C19H19N3O4S/c1-24-13-9-11(10-14(25-2)17(13)26-3)16(23)15-18-12(5-8-27-18)20-19(21-15)22-6-4-7-22/h5,8-10H,4,6-7H2,1-3H3
AuxInfo	1/0/N:17,18,19,14,1,15,16,4,2,3,5,6,7,8,11,13,9,10,12,20,21,22,23,24,25,26,27/E:(1,2)(6,7)(9,10)(13,14)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s1;s2;d3;d7s8;d6;s10;;s5s11;;s14;s14;;;;s6d12;d11s12;s12s15s16;d13;s7s17;s8s18;s9s19;s4s10;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.6938,-.3125,0;.0049,4.0138,0;-.8626,2.5113,0;3.2858,.5023,0;.002,3.0138,0;1.736,-.0012,0;-.8656,4.5164,0;-1.7332,3.0139,0;-1.7391,4.019,0;1.736,1.0058,0;.868,1.5138,0;;.868,2.5138,0;-2.0889,-1.2101,0;-1.1227,-1.4675,0;-1.8315,-.2439,0;.0048,6.0139,0;-2.5947,1.5113,0;-2.6051,5.519,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;1.734,3.0138,0;-.8627,5.5164,0;-2.5977,2.5113,0;-2.6051,4.519,0;2.6938,1.3169,0;2.8483,-.788,0;.4383,4.2632,0;-.8619,2.0113,0;3.7858,.5023,0;-2.5721,-1.0814,0;-2.2176,-1.6932,0;-1.2514,-1.9506,0;-.6396,-1.5962,0;-1.7028,.2393,0;-2.3147,-.1151,0;.2535,5.5801,0;-.2439,6.4476,0;.4385,6.2626,0;-2.0948,1.5128,0;-3.0947,1.5099,0;-2.5933,1.0113,0;-3.1051,5.519,0;-2.1051,5.519,0;-2.6051,6.019,0;
Duplicates	CHEMBL5192090
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192090.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192090.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192090.sdf