CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188943_p0 (2530956)

Formula C₂₂H₁₉N₅O₆S₂

MW 513.54

InChIKey UUMSOAPDYDVSCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.28

logP 3.6849

PSA 169.93

MR 131.634

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.02965

PM7_Total_Energy_ev -6009.32183

PM7_Electronic_Energy_ev -55086.39249

PM7_Dipole_Debye 6.86854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.05

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 427.08

PM7_COSMO_Volue_cubic_ang 548.43

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 8.05

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 3.3306049160671463

OPENEYE_Name 4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-yl]oxymethyl]thiazol-2-yl]morpholin-3-one

SMILES c1c2c(cc(cc2OCc3csc(n3)N4C(=O)COCC4)OC)oc1c5cn6c(n5)sc(n6)OC

Canonical_SMILES COc1cc(OCc2csc(n2)N2CCOCC2=O)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC

InChI 1/C22H19N5O6S2/c1-29-13-5-16(32-9-12-11-34-20(23-12)26-3-4-31-10-19(26)28)14-7-18(33-17(14)6-13)15-8-27-21(24-15)35-22(25-27)30-2/h5-8,11H,3-4,9-10H2,1-2H3

InChI_3D 1S/C22H19N5O6S2/c1-29-13-5-16(32-9-12-11-34-20(23-12)26-3-4-31-10-19(26)28)14-7-18(33-17(14)6-13)15-8-27-21(24-15)35-22(25-27)30-2/h5-8,11H,3-4,9-10H2,1-2H3

AuxInfo 1/0/N:20,21,18,19,3,2,1,4,22,17,5,12,8,6,10,9,7,11,15,14,13,16,24,23,25,27,26,28,31,33,30,32,29,34,35/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;d2s6;s2d3;s3d6;d4;d1s10;d5;;;;;s15;;s18;;;s12;s10d13;s12d14;d16;s4s13s25;s14s15s18;d15;s7s11;s17s19;s8s20;s9s22;s16s21;s5s14;s13s16;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-1.5883,.822,0;-3.4223,-.9961,0;-4.2835,.5216,0;.5842,-.8118,0;-.7608,2.5994,0;-2.5475,.515,0;-2.552,-.492,0;-4.288,-.4842,0;-3.4133,1.0155,0;;-1,.0045,0;-1.6733,3.0086,0;1.5413,.493,0;-.583,4.2092,0;.8226,5.2189,0;3.0782,-.0149,0;1.2351,6.1355,0;-.7596,5.9308,0;-.3471,6.8475,0;-6.02,-.4714,0;4.5825,.8436,0;-2.5413,2.512,0;.5915,.8064,0;-1.5634,4.0039,0;2.4863,-.821,0;1.5367,-.5071,0;-.1727,5.1212,0;1.406,4.4067,0;-1.5956,-.8074,0;.6523,6.9545,0;-5.1577,-.9778,0;-3.4093,2.0155,0;4.0782,-.0199,0;-.0851,3.3369,0;2.4944,.797,0;-1.4317,1.2968,0;-3.4245,-1.4961,0;-4.715,.7741,0;.4275,-1.2866,0;-.6596,2.1098,0;1.6479,5.8535,0;1.5852,6.4925,0;-1.1733,6.2117,0;-1.1077,5.5719,0;-.3122,7.3463,0;-.832,6.9694,0;-5.7668,-.0402,0;-6.2732,-.9025,0;-6.4512,-.2181,0;5.0143,.5915,0;4.1507,1.0958,0;4.8346,1.2754,0;-2.7896,2.946,0;-2.293,2.078,0;

Duplicates CHEMBL5188943_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188943_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188943_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188943_p0.sdf

Formula	C₂₂H₁₉N₅O₆S₂
MW	513.54
InChIKey	UUMSOAPDYDVSCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.28
logP	3.6849
PSA	169.93
MR	131.634
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.02965
PM7_Total_Energy_ev	-6009.32183
PM7_Electronic_Energy_ev	-55086.39249
PM7_Dipole_Debye	6.86854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.05
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	427.08
PM7_COSMO_Volue_cubic_ang	548.43
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	8.05
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	3.3306049160671463
OPENEYE_Name	4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-yl]oxymethyl]thiazol-2-yl]morpholin-3-one
SMILES	c1c2c(cc(cc2OCc3csc(n3)N4C(=O)COCC4)OC)oc1c5cn6c(n5)sc(n6)OC
Canonical_SMILES	COc1cc(OCc2csc(n2)N2CCOCC2=O)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
InChI	1/C22H19N5O6S2/c1-29-13-5-16(32-9-12-11-34-20(23-12)26-3-4-31-10-19(26)28)14-7-18(33-17(14)6-13)15-8-27-21(24-15)35-22(25-27)30-2/h5-8,11H,3-4,9-10H2,1-2H3
InChI_3D	1S/C22H19N5O6S2/c1-29-13-5-16(32-9-12-11-34-20(23-12)26-3-4-31-10-19(26)28)14-7-18(33-17(14)6-13)15-8-27-21(24-15)35-22(25-27)30-2/h5-8,11H,3-4,9-10H2,1-2H3
AuxInfo	1/0/N:20,21,18,19,3,2,1,4,22,17,5,12,8,6,10,9,7,11,15,14,13,16,24,23,25,27,26,28,31,33,30,32,29,34,35/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;d2s6;s2d3;s3d6;d4;d1s10;d5;;;;;s15;;s18;;;s12;s10d13;s12d14;d16;s4s13s25;s14s15s18;d15;s7s11;s17s19;s8s20;s9s22;s16s21;s5s14;s13s16;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-1.5883,.822,0;-3.4223,-.9961,0;-4.2835,.5216,0;.5842,-.8118,0;-.7608,2.5994,0;-2.5475,.515,0;-2.552,-.492,0;-4.288,-.4842,0;-3.4133,1.0155,0;;-1,.0045,0;-1.6733,3.0086,0;1.5413,.493,0;-.583,4.2092,0;.8226,5.2189,0;3.0782,-.0149,0;1.2351,6.1355,0;-.7596,5.9308,0;-.3471,6.8475,0;-6.02,-.4714,0;4.5825,.8436,0;-2.5413,2.512,0;.5915,.8064,0;-1.5634,4.0039,0;2.4863,-.821,0;1.5367,-.5071,0;-.1727,5.1212,0;1.406,4.4067,0;-1.5956,-.8074,0;.6523,6.9545,0;-5.1577,-.9778,0;-3.4093,2.0155,0;4.0782,-.0199,0;-.0851,3.3369,0;2.4944,.797,0;-1.4317,1.2968,0;-3.4245,-1.4961,0;-4.715,.7741,0;.4275,-1.2866,0;-.6596,2.1098,0;1.6479,5.8535,0;1.5852,6.4925,0;-1.1733,6.2117,0;-1.1077,5.5719,0;-.3122,7.3463,0;-.832,6.9694,0;-5.7668,-.0402,0;-6.2732,-.9025,0;-6.4512,-.2181,0;5.0143,.5915,0;4.1507,1.0958,0;4.8346,1.2754,0;-2.7896,2.946,0;-2.293,2.078,0;
Duplicates	CHEMBL5188943_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188943_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188943_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188943_p0.sdf