CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198910 (2541864)

Formula C₂₉H₁₆BrF₂N₅OS

MW 600.44

InChIKey BOHOSIXKWOEKRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.49

logP 8.2747

PSA 97.87

MR 151.389

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.25279

PM7_Total_Energy_ev -6330.98615

PM7_Electronic_Energy_ev -53277.00236

PM7_Dipole_Debye 6.66732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -1.817

PM7_COSMO_Area_square_ang 524.8

PM7_COSMO_Volue_cubic_ang 595.95

PM7_Electron_Affinity_ev 1.817

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -5.515

PM7_Electronigativity_ev 5.515

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 4.112388453217956

OPENEYE_Name 2-[2-(5-bromo-2-thienyl)-1-methyl-benzimidazol-5-yl]-5-[2-(3,5-difluorophenyl)-4-quinolyl]-1,3,4-oxadiazole

SMILES c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)F)F)c4nnc(o4)c5ccc6c(c5)nc(n6C)c7ccc(s7)Br

Canonical_SMILES Fc1cc(F)cc(c1)c1nc2ccccc2c(c1)c1nnc(o1)c1ccc2c(c1)nc(n2C)c1ccc(s1)Br

InChI 1/C29H16BrF2N5OS/c1-37-24-7-6-15(12-23(24)34-27(37)25-8-9-26(30)39-25)28-35-36-29(38-28)20-14-22(16-10-17(31)13-18(32)11-16)33-21-5-3-2-4-19(20)21/h2-14H,1H3

InChI_3D 1S/C29H16BrF2N5OS/c1-37-24-7-6-15(12-23(24)34-27(37)25-8-9-26(30)39-25)28-35-36-29(38-28)20-14-22(16-10-17(31)13-18(32)11-16)33-21-5-3-2-4-19(20)21/h2-14H,1H3

AuxInfo 1/0/N:29,1,2,3,5,4,6,7,8,10,11,9,13,12,15,16,21,22,14,17,18,23,19,20,24,25,26,27,28,39,36,37,30,31,32,33,34,35,38/E:(10,11)(17,18)(31,32)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFSBrHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;;;;;;d3;s4d9;d10s11;d12s14;d5s14;s9;s6d19;s10d13;d11s13;s12s16;d7;d8;s24;s15;s17;;s18d23;s19d26;d27;d28s32;s20s26s29;s27s28;s21;s22;s24s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s29;/rC:;0,1.0089,0;.8707,-.4993,0;3.2568,-4.7785,0;.8707,1.5185,0;3.8383,-5.599,0;8.2366,-5.589,0;8.9771,-6.2633,0;4.6675,-3.7663,0;5.2176,.9934,0;4.3603,2.502,0;3.4805,-.0073,0;6.0953,2.4902,0;1.7371,0,0;3.6714,-3.8621,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;5.2536,-4.5765,0;4.8385,-5.4941,0;6.0884,1.485,0;5.2312,3.0038,0;3.4848,1.0014,0;7.3692,-6.0863,0;8.5668,-7.1769,0;6.4581,-5.6741,0;3.0896,-3.0488,0;2.5983,-1.5053,0;5.4725,-7.1661,0;2.6125,1.5125,0;6.2546,-4.6877,0;2.0881,-3.0404,0;1.7843,-2.086,0;5.583,-6.1722,0;3.4062,-2.0954,0;6.9503,.9779,0;5.238,4.0037,0;7.5683,-7.0667,0;9.0631,-8.0451,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.7591,-4.8263,0;.8707,2.0185,0;3.6322,-6.0546,0;8.291,-5.0919,0;9.4666,-6.1615,0;4.8733,-3.3106,0;5.2142,.4934,0;3.9282,2.7536,0;3.9121,-.2597,0;6.5307,2.736,0;4.9756,-7.1109,0;5.9694,-7.2213,0;5.4173,-7.663,0;

Duplicates CHEMBL5198910

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198910.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198910.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198910.sdf

Formula	C₂₉H₁₆BrF₂N₅OS
MW	600.44
InChIKey	BOHOSIXKWOEKRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.49
logP	8.2747
PSA	97.87
MR	151.389
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.25279
PM7_Total_Energy_ev	-6330.98615
PM7_Electronic_Energy_ev	-53277.00236
PM7_Dipole_Debye	6.66732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-1.817
PM7_COSMO_Area_square_ang	524.8
PM7_COSMO_Volue_cubic_ang	595.95
PM7_Electron_Affinity_ev	1.817
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-5.515
PM7_Electronigativity_ev	5.515
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	4.112388453217956
OPENEYE_Name	2-[2-(5-bromo-2-thienyl)-1-methyl-benzimidazol-5-yl]-5-[2-(3,5-difluorophenyl)-4-quinolyl]-1,3,4-oxadiazole
SMILES	c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)F)F)c4nnc(o4)c5ccc6c(c5)nc(n6C)c7ccc(s7)Br
Canonical_SMILES	Fc1cc(F)cc(c1)c1nc2ccccc2c(c1)c1nnc(o1)c1ccc2c(c1)nc(n2C)c1ccc(s1)Br
InChI	1/C29H16BrF2N5OS/c1-37-24-7-6-15(12-23(24)34-27(37)25-8-9-26(30)39-25)28-35-36-29(38-28)20-14-22(16-10-17(31)13-18(32)11-16)33-21-5-3-2-4-19(20)21/h2-14H,1H3
InChI_3D	1S/C29H16BrF2N5OS/c1-37-24-7-6-15(12-23(24)34-27(37)25-8-9-26(30)39-25)28-35-36-29(38-28)20-14-22(16-10-17(31)13-18(32)11-16)33-21-5-3-2-4-19(20)21/h2-14H,1H3
AuxInfo	1/0/N:29,1,2,3,5,4,6,7,8,10,11,9,13,12,15,16,21,22,14,17,18,23,19,20,24,25,26,27,28,39,36,37,30,31,32,33,34,35,38/E:(10,11)(17,18)(31,32)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFSBrHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;;;;;;d3;s4d9;d10s11;d12s14;d5s14;s9;s6d19;s10d13;d11s13;s12s16;d7;d8;s24;s15;s17;;s18d23;s19d26;d27;d28s32;s20s26s29;s27s28;s21;s22;s24s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s29;/rC:;0,1.0089,0;.8707,-.4993,0;3.2568,-4.7785,0;.8707,1.5185,0;3.8383,-5.599,0;8.2366,-5.589,0;8.9771,-6.2633,0;4.6675,-3.7663,0;5.2176,.9934,0;4.3603,2.502,0;3.4805,-.0073,0;6.0953,2.4902,0;1.7371,0,0;3.6714,-3.8621,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;5.2536,-4.5765,0;4.8385,-5.4941,0;6.0884,1.485,0;5.2312,3.0038,0;3.4848,1.0014,0;7.3692,-6.0863,0;8.5668,-7.1769,0;6.4581,-5.6741,0;3.0896,-3.0488,0;2.5983,-1.5053,0;5.4725,-7.1661,0;2.6125,1.5125,0;6.2546,-4.6877,0;2.0881,-3.0404,0;1.7843,-2.086,0;5.583,-6.1722,0;3.4062,-2.0954,0;6.9503,.9779,0;5.238,4.0037,0;7.5683,-7.0667,0;9.0631,-8.0451,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.7591,-4.8263,0;.8707,2.0185,0;3.6322,-6.0546,0;8.291,-5.0919,0;9.4666,-6.1615,0;4.8733,-3.3106,0;5.2142,.4934,0;3.9282,2.7536,0;3.9121,-.2597,0;6.5307,2.736,0;4.9756,-7.1109,0;5.9694,-7.2213,0;5.4173,-7.663,0;
Duplicates	CHEMBL5198910
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198910.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198910.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198910.sdf