CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189522_p0 (2531612)

Formula C₂₃H₂₂N₆O₅S

MW 494.52

InChIKey WLOBWWBBWDMGKK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 62

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 1

XLogP3 0

XLogP 2.06

logP 3.4918

PSA 137.51

MR 131.352

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.72423

PM7_Total_Energy_ev -5887.16205

PM7_Electronic_Energy_ev -54212.47897

PM7_Dipole_Debye 4.95664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 438.3

PM7_COSMO_Volue_cubic_ang 541.83

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 6.916

PM7_Global_Hardness_ev 3.458

PM7_Global_Softness_ev 0.2891844997108155

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.8645

PM7_Electrophilicity_ev 3.314769230769231

OPENEYE_Name 4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-yl]oxymethyl]pyrimidin-2-yl]morpholine

SMILES c1cnc(nc1COc2cc(cc3c2cc(o3)c4cn5c(n4)sc(n5)OC)OC)N6CCOCC6

Canonical_SMILES COc1cc(OCc2ccnc(n2)N2CCOCC2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC

InChI 1/C23H22N6O5S/c1-30-15-9-18(33-13-14-3-4-24-21(25-14)28-5-7-32-8-6-28)16-11-20(34-19(16)10-15)17-12-29-22(26-17)35-23(27-29)31-2/h3-4,9-12H,5-8,13H2,1-2H3

InChI_3D 1S/C23H22N6O5S/c1-30-15-9-18(33-13-14-3-4-24-21(25-14)28-5-7-32-8-6-28)16-11-20(34-19(16)10-15)17-12-29-22(26-17)35-23(27-29)31-2/h3-4,9-12H,5-8,13H2,1-2H3

AuxInfo 1/0/N:21,22,1,5,17,18,19,20,4,3,2,6,23,13,9,7,11,10,8,12,14,15,16,24,26,25,27,29,28,32,34,31,33,30,35/E:(5,6)(7,8)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s2;d3s7;s3d4;s4d7;d6;d2s11;s1;;;;;;s17;s18;;;s13;s5d14;s11d15;d13s14;d16;s6s15s27;s14s17s18;s8s12;s19s20;s9s21;s10s23;s16s22;s15s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-6.004,2.5233,0;-1.5883,.822,0;-3.4223,-.9961,0;-4.2835,.5216,0;-6.8725,3.0293,0;.5842,-.8118,0;-2.5475,.515,0;-2.552,-.492,0;-4.288,-.4842,0;-3.4133,1.0155,0;;-1,.0045,0;-5.1374,3.0223,0;-5.9991,4.5283,0;1.5413,.493,0;3.0782,-.0149,0;-6.8563,6.0317,0;-5.1214,6.0198,0;-6.8495,7.0369,0;-5.1145,7.025,0;-6.02,-.4714,0;4.5825,.8436,0;-4.2734,2.5189,0;-6.8743,4.0343,0;.5915,.8064,0;-5.1307,4.0223,0;2.4863,-.821,0;1.5367,-.5071,0;-5.9923,5.5283,0;-1.5956,-.8074,0;-5.9785,7.5386,0;-5.1577,-.9778,0;-3.4093,2.0155,0;4.0782,-.0199,0;2.4944,.797,0;-6.0053,2.0233,0;-1.4317,1.2968,0;-3.4245,-1.4961,0;-4.715,.7741,0;-7.3057,2.7798,0;.4275,-1.2866,0;-7.0297,5.5627,0;-7.3482,6.1214,0;-4.6283,6.1028,0;-4.9545,5.5485,0;-7.3423,6.9524,0;-7.0191,7.5072,0;-4.9384,7.4929,0;-4.6229,6.9338,0;-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;-4.0216,2.9509,0;-4.5251,2.0869,0;

Duplicates CHEMBL5189522_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189522_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189522_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189522_p0.sdf

Formula	C₂₃H₂₂N₆O₅S
MW	494.52
InChIKey	WLOBWWBBWDMGKK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	62
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	1
XLogP3	0
XLogP	2.06
logP	3.4918
PSA	137.51
MR	131.352
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.72423
PM7_Total_Energy_ev	-5887.16205
PM7_Electronic_Energy_ev	-54212.47897
PM7_Dipole_Debye	4.95664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	438.3
PM7_COSMO_Volue_cubic_ang	541.83
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	6.916
PM7_Global_Hardness_ev	3.458
PM7_Global_Softness_ev	0.2891844997108155
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.8645
PM7_Electrophilicity_ev	3.314769230769231
OPENEYE_Name	4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-yl]oxymethyl]pyrimidin-2-yl]morpholine
SMILES	c1cnc(nc1COc2cc(cc3c2cc(o3)c4cn5c(n4)sc(n5)OC)OC)N6CCOCC6
Canonical_SMILES	COc1cc(OCc2ccnc(n2)N2CCOCC2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
InChI	1/C23H22N6O5S/c1-30-15-9-18(33-13-14-3-4-24-21(25-14)28-5-7-32-8-6-28)16-11-20(34-19(16)10-15)17-12-29-22(26-17)35-23(27-29)31-2/h3-4,9-12H,5-8,13H2,1-2H3
InChI_3D	1S/C23H22N6O5S/c1-30-15-9-18(33-13-14-3-4-24-21(25-14)28-5-7-32-8-6-28)16-11-20(34-19(16)10-15)17-12-29-22(26-17)35-23(27-29)31-2/h3-4,9-12H,5-8,13H2,1-2H3
AuxInfo	1/0/N:21,22,1,5,17,18,19,20,4,3,2,6,23,13,9,7,11,10,8,12,14,15,16,24,26,25,27,29,28,32,34,31,33,30,35/E:(5,6)(7,8)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s2;d3s7;s3d4;s4d7;d6;d2s11;s1;;;;;;s17;s18;;;s13;s5d14;s11d15;d13s14;d16;s6s15s27;s14s17s18;s8s12;s19s20;s9s21;s10s23;s16s22;s15s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:-6.004,2.5233,0;-1.5883,.822,0;-3.4223,-.9961,0;-4.2835,.5216,0;-6.8725,3.0293,0;.5842,-.8118,0;-2.5475,.515,0;-2.552,-.492,0;-4.288,-.4842,0;-3.4133,1.0155,0;;-1,.0045,0;-5.1374,3.0223,0;-5.9991,4.5283,0;1.5413,.493,0;3.0782,-.0149,0;-6.8563,6.0317,0;-5.1214,6.0198,0;-6.8495,7.0369,0;-5.1145,7.025,0;-6.02,-.4714,0;4.5825,.8436,0;-4.2734,2.5189,0;-6.8743,4.0343,0;.5915,.8064,0;-5.1307,4.0223,0;2.4863,-.821,0;1.5367,-.5071,0;-5.9923,5.5283,0;-1.5956,-.8074,0;-5.9785,7.5386,0;-5.1577,-.9778,0;-3.4093,2.0155,0;4.0782,-.0199,0;2.4944,.797,0;-6.0053,2.0233,0;-1.4317,1.2968,0;-3.4245,-1.4961,0;-4.715,.7741,0;-7.3057,2.7798,0;.4275,-1.2866,0;-7.0297,5.5627,0;-7.3482,6.1214,0;-4.6283,6.1028,0;-4.9545,5.5485,0;-7.3423,6.9524,0;-7.0191,7.5072,0;-4.9384,7.4929,0;-4.6229,6.9338,0;-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;-4.0216,2.9509,0;-4.5251,2.0869,0;
Duplicates	CHEMBL5189522_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189522_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189522_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189522_p0.sdf