CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193311_p0 (2535801)

Formula C₂₄H₁₈N₄O₄S₂

MW 490.55

InChIKey BRMOIYPXUZLQBU-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 73.11786

PM7_Total_Energy_ev -5465.11596

PM7_Electronic_Energy_ev -44341.91337

PM7_Dipole_Debye 7.13174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 479.8

PM7_COSMO_Volue_cubic_ang 535.41

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 6.899

PM7_Global_Hardness_ev 3.4495

PM7_Global_Softness_ev 0.2898970865342803

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.862375

PM7_Electrophilicity_ev 3.4922992100304393

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

SMILES c1ccc(cc1)c2ncc(s2)COc3cc(cc4c3cc(o4)c5cn6c(n5)sc(n6)OC)OC

Canonical_SMILES COc1cc(OCc2cnc(s2)c2ccccc2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC

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

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

AuxInfo 1/0/N:22,23,1,2,3,4,5,8,7,6,9,10,24,12,14,18,11,16,15,13,17,19,20,21,25,26,27,28,30,32,31,29,33,34/E:(4,5)(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;s6;d4s5;d7s11;s7d8;s8d11;d10;d6s16;d9;s12;;;;;s18;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:-9.7158,3.0682,0;-9.3065,3.9807,0;-9.1349,2.2542,0;-8.3062,4.0801,0;-8.1347,2.3536,0;-1.5883,.822,0;-3.4223,-.9961,0;-4.2835,.5216,0;-5.235,4.0176,0;.5842,-.8118,0;-2.5475,.515,0;-7.7152,3.267,0;-2.552,-.492,0;-4.288,-.4842,0;-3.4133,1.0155,0;;-1,.0045,0;-5.1374,3.0223,0;-6.7201,3.3659,0;1.5413,.493,0;3.0782,-.0149,0;-6.02,-.4714,0;4.5825,.8436,0;-4.2734,2.5189,0;-6.2136,4.23,0;.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;-6.0515,2.6163,0;2.4944,.797,0;-10.2133,3.0188,0;-9.5987,4.3864,0;-9.3415,1.7989,0;-8.1016,4.5363,0;-7.8443,1.9466,0;-1.4317,1.2968,0;-3.4245,-1.4961,0;-4.715,.7741,0;-4.8615,4.35,0;.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;-4.0216,2.9509,0;-4.5251,2.0869,0;

Duplicates CHEMBL5193311_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193311_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193311_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193311_p0.sdf

Formula	C₂₄H₁₈N₄O₄S₂
MW	490.55
InChIKey	BRMOIYPXUZLQBU-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	73.11786
PM7_Total_Energy_ev	-5465.11596
PM7_Electronic_Energy_ev	-44341.91337
PM7_Dipole_Debye	7.13174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	479.8
PM7_COSMO_Volue_cubic_ang	535.41
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	6.899
PM7_Global_Hardness_ev	3.4495
PM7_Global_Softness_ev	0.2898970865342803
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.862375
PM7_Electrophilicity_ev	3.4922992100304393
OPENEYE_Name	2-methoxy-6-[6-methoxy-4-[(2-phenylthiazol-5-yl)methoxy]benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILES	c1ccc(cc1)c2ncc(s2)COc3cc(cc4c3cc(o4)c5cn6c(n5)sc(n6)OC)OC
Canonical_SMILES	COc1cc(OCc2cnc(s2)c2ccccc2)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
InChI	1/C24H18N4O4S2/c1-29-15-8-19(31-13-16-11-25-22(33-16)14-6-4-3-5-7-14)17-10-21(32-20(17)9-15)18-12-28-23(26-18)34-24(27-28)30-2/h3-12H,13H2,1-2H3
InChI_3D	1S/C24H18N4O4S2/c1-29-15-8-19(31-13-16-11-25-22(33-16)14-6-4-3-5-7-14)17-10-21(32-20(17)9-15)18-12-28-23(26-18)34-24(27-28)30-2/h3-12H,13H2,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,4,5,8,7,6,9,10,24,12,14,18,11,16,15,13,17,19,20,21,25,26,27,28,30,32,31,29,33,34/E:(4,5)(6,7)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;s6;d4s5;d7s11;s7d8;s8d11;d10;d6s16;d9;s12;;;;;s18;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:-9.7158,3.0682,0;-9.3065,3.9807,0;-9.1349,2.2542,0;-8.3062,4.0801,0;-8.1347,2.3536,0;-1.5883,.822,0;-3.4223,-.9961,0;-4.2835,.5216,0;-5.235,4.0176,0;.5842,-.8118,0;-2.5475,.515,0;-7.7152,3.267,0;-2.552,-.492,0;-4.288,-.4842,0;-3.4133,1.0155,0;;-1,.0045,0;-5.1374,3.0223,0;-6.7201,3.3659,0;1.5413,.493,0;3.0782,-.0149,0;-6.02,-.4714,0;4.5825,.8436,0;-4.2734,2.5189,0;-6.2136,4.23,0;.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;-6.0515,2.6163,0;2.4944,.797,0;-10.2133,3.0188,0;-9.5987,4.3864,0;-9.3415,1.7989,0;-8.1016,4.5363,0;-7.8443,1.9466,0;-1.4317,1.2968,0;-3.4245,-1.4961,0;-4.715,.7741,0;-4.8615,4.35,0;.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;-4.0216,2.9509,0;-4.5251,2.0869,0;
Duplicates	CHEMBL5193311_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193311_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193311_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193311_p0.sdf