CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193000 (2535453)

Formula C₄₄H₃₄ClN₅O₈S

MW 828.29

InChIKey UBNGMFLHJCUHRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 59

Number_Rings 9

Number_Bonds 101

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 10.71

logP 10.5546

PSA 166.39

MR 224.563

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.40647

PM7_Total_Energy_ev -9591.78098

PM7_Electronic_Energy_ev -99006.65594

PM7_Dipole_Debye 3.59243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 777.1

PM7_COSMO_Volue_cubic_ang 914.98

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.279

PM7_Global_Hardness_ev 3.6395

PM7_Global_Softness_ev 0.27476301689792554

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -0.909875

PM7_Electrophilicity_ev 3.7283816801758483

OPENEYE_Name 5-[9-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbazol-3-yl]-3-[3,5-dimethoxy-4-[[3-(3,4,5-trimethoxyphenyl)isoxazol-5-yl]methoxy]phenyl]isoxazole

SMILES c1ccc2c(c1)c3cc(ccc3n2c4nc(ns4)c5ccc(cc5)Cl)c6cc(no6)c7cc(c(c(c7)OC)OCc8cc(no8)c9cc(c(c(c9)OC)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OCc1onc(c1)c1cc(OC)c(c(c1)OC)OC)OC)c1noc(c1)c1ccc2c(c1)c1ccccc1n2c1snc(n1)c1ccc(cc1)Cl

InChI 1/C44H34ClN5O8S/c1-51-37-17-26(18-38(52-2)41(37)55-5)32-21-29(57-47-32)23-56-42-39(53-3)19-27(20-40(42)54-4)33-22-36(58-48-33)25-12-15-35-31(16-25)30-8-6-7-9-34(30)50(35)44-46-43(49-59-44)24-10-13-28(45)14-11-24/h6-22H,23H2,1-5H3

InChI_3D 1S/C44H34ClN5O8S/c1-51-37-17-26(18-38(52-2)41(37)55-5)32-21-29(57-47-32)23-56-42-39(53-3)19-27(20-40(42)54-4)33-22-36(58-48-33)25-12-15-35-31(16-25)30-8-6-7-9-34(30)50(35)44-46-43(49-59-44)24-10-13-28(45)14-11-24/h6-22H,23H2,1-5H3

AuxInfo 1/0/N:39,40,41,42,43,1,2,3,7,5,6,4,9,10,8,11,14,15,12,13,17,16,44,20,21,23,22,32,36,18,19,34,33,24,25,35,26,27,28,29,30,31,37,38,59,47,46,45,48,49,52,53,54,55,56,57,51,50,58/E:(1,2)(3,4)(10,11)(13,14)(17,18)(19,20)(37,38)(39,40)(51,52)(53,54)/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;;;;;;d3;s11s18;s5d6;s4d11;d12s13;d14s15;d7s18;s8d19;s14;d15;s12;d13;d26s27;d28s29;s9d10;s16s22;s17s23;d16s21;d17;s20;;;;;;;s36;d33;d34;s37d38;d37;s24s25s38;s35s45;s36s46;s26s39;s27s40;s28s41;s29s42;s30s43;s31s44;s38s48;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;3.1436,5.3819,0;4.547,4.3618,0;.6786,.7423,0;4.2719,.7349,0;3.7346,6.195,0;5.138,5.1749,0;3.631,-1.1862,0;7.955,-3.7254,0;8.3287,-2.0311,0;12.8337,-8.2272,0;13.862,-6.8297,0;6.2802,-1.6372,0;12.1489,-5.6395,0;1.9631,-.4291,0;2.9631,-.4326,0;3.5527,4.4695,0;4.6229,-.9863,0;7.656,-2.7711,0;12.9471,-7.2336,0;1.6566,.5296,0;3.2835,.528,0;13.6434,-8.8229,0;14.6716,-7.4254,0;8.9366,-3.9418,0;9.3103,-2.2475,0;14.5664,-8.425,0;9.6192,-3.204,0;4.7348,6.0956,0;6.6795,-2.5557,0;12.1416,-6.641,0;5.2851,-1.7356,0;11.1993,-5.3262,0;2.9648,3.6606,0;2.4652,2.122,0;12.6128,-10.215,0;16.3936,-7.6117,0;8.5586,-5.6321,0;10.96,-1.72,0;15.2614,-10.0115,0;10.8975,-4.3728,0;5.9309,-3.2211,0;11.1876,-6.9459,0;3.2752,2.7084,0;1.9632,3.662,0;2.4666,1.122,0;5.0652,-2.7115,0;10.6027,-6.1292,0;13.53,-9.8165,0;15.5864,-7.0215,0;9.2356,-4.8961,0;9.9829,-1.5075,0;15.3719,-9.0177,0;10.5958,-3.4194,0;1.6533,2.7064,0;5.3228,6.9045,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;2.6462,5.4336,0;4.7496,3.9047,0;.527,1.2188,0;4.4295,1.2094,0;3.53,6.6513,0;5.6351,5.121,0;3.4721,-1.6603,0;7.6171,-4.0939,0;8.1771,-1.5546,0;12.3755,-8.4272,0;13.9165,-6.3327,0;6.5335,-1.2061,0;12.5551,-5.348,0;12.4136,-9.7564,0;12.8121,-10.6736,0;12.1543,-10.4143,0;16.0985,-8.0153,0;16.6887,-7.2081,0;16.7972,-7.9068,0;8.1906,-5.2937,0;8.9266,-5.9706,0;8.2202,-6.0002,0;11.0663,-1.2314,0;10.8538,-2.2086,0;11.4486,-1.8263,0;14.7645,-9.9563,0;15.7584,-10.0668,0;15.2062,-10.5085,0;11.3742,-4.2219,0;10.4208,-4.5237,0;

Duplicates CHEMBL5193000

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193000.sdf

Formula	C₄₄H₃₄ClN₅O₈S
MW	828.29
InChIKey	UBNGMFLHJCUHRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	59
Number_Rings	9
Number_Bonds	101
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	10.71
logP	10.5546
PSA	166.39
MR	224.563
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.40647
PM7_Total_Energy_ev	-9591.78098
PM7_Electronic_Energy_ev	-99006.65594
PM7_Dipole_Debye	3.59243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	777.1
PM7_COSMO_Volue_cubic_ang	914.98
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.279
PM7_Global_Hardness_ev	3.6395
PM7_Global_Softness_ev	0.27476301689792554
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-0.909875
PM7_Electrophilicity_ev	3.7283816801758483
OPENEYE_Name	5-[9-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]carbazol-3-yl]-3-[3,5-dimethoxy-4-[[3-(3,4,5-trimethoxyphenyl)isoxazol-5-yl]methoxy]phenyl]isoxazole
SMILES	c1ccc2c(c1)c3cc(ccc3n2c4nc(ns4)c5ccc(cc5)Cl)c6cc(no6)c7cc(c(c(c7)OC)OCc8cc(no8)c9cc(c(c(c9)OC)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OCc1onc(c1)c1cc(OC)c(c(c1)OC)OC)OC)c1noc(c1)c1ccc2c(c1)c1ccccc1n2c1snc(n1)c1ccc(cc1)Cl
InChI	1/C44H34ClN5O8S/c1-51-37-17-26(18-38(52-2)41(37)55-5)32-21-29(57-47-32)23-56-42-39(53-3)19-27(20-40(42)54-4)33-22-36(58-48-33)25-12-15-35-31(16-25)30-8-6-7-9-34(30)50(35)44-46-43(49-59-44)24-10-13-28(45)14-11-24/h6-22H,23H2,1-5H3
InChI_3D	1S/C44H34ClN5O8S/c1-51-37-17-26(18-38(52-2)41(37)55-5)32-21-29(57-47-32)23-56-42-39(53-3)19-27(20-40(42)54-4)33-22-36(58-48-33)25-12-15-35-31(16-25)30-8-6-7-9-34(30)50(35)44-46-43(49-59-44)24-10-13-28(45)14-11-24/h6-22H,23H2,1-5H3
AuxInfo	1/0/N:39,40,41,42,43,1,2,3,7,5,6,4,9,10,8,11,14,15,12,13,17,16,44,20,21,23,22,32,36,18,19,34,33,24,25,35,26,27,28,29,30,31,37,38,59,47,46,45,48,49,52,53,54,55,56,57,51,50,58/E:(1,2)(3,4)(10,11)(13,14)(17,18)(19,20)(37,38)(39,40)(51,52)(53,54)/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;;;;;;d3;s11s18;s5d6;s4d11;d12s13;d14s15;d7s18;s8d19;s14;d15;s12;d13;d26s27;d28s29;s9d10;s16s22;s17s23;d16s21;d17;s20;;;;;;;s36;d33;d34;s37d38;d37;s24s25s38;s35s45;s36s46;s26s39;s27s40;s28s41;s29s42;s30s43;s31s44;s38s48;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;3.1436,5.3819,0;4.547,4.3618,0;.6786,.7423,0;4.2719,.7349,0;3.7346,6.195,0;5.138,5.1749,0;3.631,-1.1862,0;7.955,-3.7254,0;8.3287,-2.0311,0;12.8337,-8.2272,0;13.862,-6.8297,0;6.2802,-1.6372,0;12.1489,-5.6395,0;1.9631,-.4291,0;2.9631,-.4326,0;3.5527,4.4695,0;4.6229,-.9863,0;7.656,-2.7711,0;12.9471,-7.2336,0;1.6566,.5296,0;3.2835,.528,0;13.6434,-8.8229,0;14.6716,-7.4254,0;8.9366,-3.9418,0;9.3103,-2.2475,0;14.5664,-8.425,0;9.6192,-3.204,0;4.7348,6.0956,0;6.6795,-2.5557,0;12.1416,-6.641,0;5.2851,-1.7356,0;11.1993,-5.3262,0;2.9648,3.6606,0;2.4652,2.122,0;12.6128,-10.215,0;16.3936,-7.6117,0;8.5586,-5.6321,0;10.96,-1.72,0;15.2614,-10.0115,0;10.8975,-4.3728,0;5.9309,-3.2211,0;11.1876,-6.9459,0;3.2752,2.7084,0;1.9632,3.662,0;2.4666,1.122,0;5.0652,-2.7115,0;10.6027,-6.1292,0;13.53,-9.8165,0;15.5864,-7.0215,0;9.2356,-4.8961,0;9.9829,-1.5075,0;15.3719,-9.0177,0;10.5958,-3.4194,0;1.6533,2.7064,0;5.3228,6.9045,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;2.6462,5.4336,0;4.7496,3.9047,0;.527,1.2188,0;4.4295,1.2094,0;3.53,6.6513,0;5.6351,5.121,0;3.4721,-1.6603,0;7.6171,-4.0939,0;8.1771,-1.5546,0;12.3755,-8.4272,0;13.9165,-6.3327,0;6.5335,-1.2061,0;12.5551,-5.348,0;12.4136,-9.7564,0;12.8121,-10.6736,0;12.1543,-10.4143,0;16.0985,-8.0153,0;16.6887,-7.2081,0;16.7972,-7.9068,0;8.1906,-5.2937,0;8.9266,-5.9706,0;8.2202,-6.0002,0;11.0663,-1.2314,0;10.8538,-2.2086,0;11.4486,-1.8263,0;14.7645,-9.9563,0;15.7584,-10.0668,0;15.2062,-10.5085,0;11.3742,-4.2219,0;10.4208,-4.5237,0;
Duplicates	CHEMBL5193000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193000.sdf