CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194507_p0 (2537122)

Formula C₂₄H₁₈N₄O₄S₂

MW 490.55

InChIKey PCPSEZFHNFVJFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 5.9237

PSA 140.39

MR 131.143

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.02105

PM7_Total_Energy_ev -5465.16438

PM7_Electronic_Energy_ev -44361.81307

PM7_Dipole_Debye 6.7927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 481.17

PM7_COSMO_Volue_cubic_ang 537.51

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 6.923

PM7_Global_Hardness_ev 3.4615

PM7_Global_Softness_ev 0.2888920988010978

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -0.865375

PM7_Electrophilicity_ev 3.505763722374693

OPENEYE_Name 2-methoxy-6-[6-methoxy-4-[(5-phenylthiazol-2-yl)methoxy]benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

SMILES c1ccc(cc1)c2cnc(s2)COc3cc(cc4c3cc(o4)c5cn6c(n5)sc(n6)OC)OC

Canonical_SMILES COc1cc(OCc2ncc(s2)c2ccccc2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC

InChI 1/C24H18N4O4S2/c1-29-15-8-18(31-13-22-25-11-21(33-22)14-6-4-3-5-7-14)16-10-20(32-19(16)9-15)17-12-28-23(26-17)34-24(27-28)30-2/h3-12H,13H2,1-2H3

InChI_3D 1S/C24H18N4O4S2/c1-29-15-8-18(31-13-22-25-11-21(33-22)14-6-4-3-5-7-14)16-10-20(32-19(16)9-15)17-12-28-23(26-17)34-24(27-28)30-2/h3-12H,13H2,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,4,5,8,7,6,9,10,24,12,14,11,16,15,13,17,18,19,20,21,25,26,27,28,30,32,31,29,33,34/E:(4,5)(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;s6;d4s5;d7s11;s7d8;s8d11;d10;d6s16;d9s12;;;;;;s19;s9d19;s16d20;d21;s10s20s27;s13s17;s14s22;s15s24;s21s23;s18s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;/rC:.6568,6.9496,0;-.3386,6.8536,0;1.2423,6.1389,0;-.7527,5.9376,0;.8283,5.223,0;-1.5883,.822,0;-3.4223,-.9961,0;-4.2835,.5216,0;-.0855,3.3391,0;.5842,-.8118,0;-2.5475,.515,0;-.1713,5.1177,0;-2.552,-.492,0;-4.288,-.4842,0;-3.4133,1.0155,0;;-1,.0045,0;-.5833,4.2064,0;-1.6733,3.0086,0;1.5413,.493,0;3.0782,-.0149,0;-6.02,-.4714,0;4.5825,.8436,0;-2.5413,2.512,0;-.7595,2.5984,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;-1.5956,-.8074,0;-5.1577,-.9778,0;-3.4093,2.0155,0;4.0782,-.0199,0;-1.5634,4.007,0;2.4944,.797,0;.8627,7.4052,0;-.6296,7.2602,0;1.7398,6.1891,0;-1.2504,5.8896,0;1.1211,4.8176,0;-1.4317,1.2968,0;-3.4245,-1.4961,0;-4.715,.7741,0;.4115,3.2848,0;.4275,-1.2866,0;-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 CHEMBL5194507_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194507_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194507_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194507_p0.sdf

Formula	C₂₄H₁₈N₄O₄S₂
MW	490.55
InChIKey	PCPSEZFHNFVJFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	5.9237
PSA	140.39
MR	131.143
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.02105
PM7_Total_Energy_ev	-5465.16438
PM7_Electronic_Energy_ev	-44361.81307
PM7_Dipole_Debye	6.7927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	481.17
PM7_COSMO_Volue_cubic_ang	537.51
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	6.923
PM7_Global_Hardness_ev	3.4615
PM7_Global_Softness_ev	0.2888920988010978
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-0.865375
PM7_Electrophilicity_ev	3.505763722374693
OPENEYE_Name	2-methoxy-6-[6-methoxy-4-[(5-phenylthiazol-2-yl)methoxy]benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILES	c1ccc(cc1)c2cnc(s2)COc3cc(cc4c3cc(o4)c5cn6c(n5)sc(n6)OC)OC
Canonical_SMILES	COc1cc(OCc2ncc(s2)c2ccccc2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
InChI	1/C24H18N4O4S2/c1-29-15-8-18(31-13-22-25-11-21(33-22)14-6-4-3-5-7-14)16-10-20(32-19(16)9-15)17-12-28-23(26-17)34-24(27-28)30-2/h3-12H,13H2,1-2H3
InChI_3D	1S/C24H18N4O4S2/c1-29-15-8-18(31-13-22-25-11-21(33-22)14-6-4-3-5-7-14)16-10-20(32-19(16)9-15)17-12-28-23(26-17)34-24(27-28)30-2/h3-12H,13H2,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,4,5,8,7,6,9,10,24,12,14,11,16,15,13,17,18,19,20,21,25,26,27,28,30,32,31,29,33,34/E:(4,5)(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;s6;d4s5;d7s11;s7d8;s8d11;d10;d6s16;d9s12;;;;;;s19;s9d19;s16d20;d21;s10s20s27;s13s17;s14s22;s15s24;s21s23;s18s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;/rC:.6568,6.9496,0;-.3386,6.8536,0;1.2423,6.1389,0;-.7527,5.9376,0;.8283,5.223,0;-1.5883,.822,0;-3.4223,-.9961,0;-4.2835,.5216,0;-.0855,3.3391,0;.5842,-.8118,0;-2.5475,.515,0;-.1713,5.1177,0;-2.552,-.492,0;-4.288,-.4842,0;-3.4133,1.0155,0;;-1,.0045,0;-.5833,4.2064,0;-1.6733,3.0086,0;1.5413,.493,0;3.0782,-.0149,0;-6.02,-.4714,0;4.5825,.8436,0;-2.5413,2.512,0;-.7595,2.5984,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;-1.5956,-.8074,0;-5.1577,-.9778,0;-3.4093,2.0155,0;4.0782,-.0199,0;-1.5634,4.007,0;2.4944,.797,0;.8627,7.4052,0;-.6296,7.2602,0;1.7398,6.1891,0;-1.2504,5.8896,0;1.1211,4.8176,0;-1.4317,1.2968,0;-3.4245,-1.4961,0;-4.715,.7741,0;.4115,3.2848,0;.4275,-1.2866,0;-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	CHEMBL5194507_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194507_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194507_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194507_p0.sdf