CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198059_t1 (2540968)

Formula C₃₅H₄₁BrN₄O₅S₂

MW 741.76

InChIKey XHCULIGTHDRWCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.86

logP 8.4419

PSA 187.87

MR 189.724

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.63521

PM7_Total_Energy_ev -7647.42422

PM7_Electronic_Energy_ev -96231.23556

PM7_Dipole_Debye 4.50013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 533.86

PM7_COSMO_Volue_cubic_ang 839.44

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 3.75744682968439

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[4-[(~{E})-(3-bromo-4-hydroxy-phenyl)methylazo]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

SMILES c1cc(c(cc1CN=Nc2c3ccsc3nc(n2)SCC(=O)OC4CC(C(C(C56CCC(=O)C5C4(C(CC6)C)C)C)O)(C=C)C)Br)O

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(/N=N/Cc3ccc(c(c3)Br)O)c3c(n2)scc3)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C35H41BrN4O5S2/c1-6-33(4)16-26(34(5)19(2)9-12-35(20(3)29(33)44)13-10-25(42)28(34)35)45-27(43)18-47-32-38-30(22-11-14-46-31(22)39-32)40-37-17-21-7-8-24(41)23(36)15-21/h6-8,11,14-15,19-20,26,28-29,41,44H,1,9-10,12-13,16-18H2,2-5H3

InChI_3D 1S/C35H41BrN4O5S2/c1-6-33(4)16-26(34(5)19(2)9-12-35(20(3)29(33)44)13-10-25(42)28(34)35)45-27(43)18-47-32-38-30(22-11-14-46-31(22)39-32)40-37-17-21-7-8-24(41)23(36)15-21/h6-8,11,14-15,19-20,26,28-29,41,44H,1,9-10,12-13,16-18H2,2-5H3/b40-37+/t19-,20+,26-,28+,29+,33-,34+,35+/m1/s1

AuxInfo 1/0/N:14,31,32,33,34,16,1,2,20,18,3,21,19,5,4,22,15,35,24,25,7,6,9,8,13,26,17,23,27,10,11,12,28,30,29,47,38,36,37,39,42,40,41,43,44,45,46/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;d6;s6;;;;s7;d14;;s13;s18;;s20;;s13;s20;;s22;s25;s16s22s27;s19s21s23s25;s23s24s26;s24;s25;s28;s30;s17;s10d12;d11s12;s15;s10w38;d13;d17;s8;s27;s17s26;s5s11;s12s35;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s42;s43;/rC:2.5973,-4.5,0;2.6011,-5.5,0;2.6938,-.3125,0;.8621,-4.5017,0;3.2858,.5023,0;1.736,-.0012,0;1.7322,-3.9982,0;1.731,-6.0034,0;.8571,-5.5068,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-2.9187,-3.4005,0;-8.4898,-.5447,0;1.7327,-2.9983,0;-7.4931,-.4631,0;-3.2472,.8712,0;-3.1635,-4.4248,0;-4.2132,-4.5084,0;-5.7567,-2.1539,0;-5.5632,-3.1939,0;-5.8148,-1.095,0;-3.8172,-2.8513,0;-4.9553,-1.4718,0;-5.6106,-3.6506,0;-4.7572,-1.0083,0;-6.4143,-2.9638,0;-6.4975,-1.9023,0;-4.6172,-3.536,0;-4.0106,-1.8114,0;-4.0879,.0481,0;-7.0409,-4.6589,0;-7.4396,-2.2373,0;-2.4476,-1.0245,0;-2.3827,1.3738,0;;.868,1.5138,0;1.7332,-1.9983,0;.8675,-1.4978,0;-1.9952,-3.0169,0;-4.1147,1.3687,0;1.7349,-7.0034,0;-8.1349,-2.6443,0;-3.2443,-.1288,0;2.6938,1.3169,0;-1.5181,1.8763,0;-.0084,-6.0076,0;3.03,-4.2496,0;3.0347,-5.749,0;2.8483,-.788,0;.4296,-4.2508,0;3.7858,.5023,0;-8.7743,-.1335,0;-8.7036,-.9966,0;1.2327,-2.998,0;2.2327,-2.9985,0;-7.2793,-.0112,0;-3.1762,-4.9247,0;-2.6677,-4.4896,0;-4.6925,-4.6509,0;-4.1216,-4.9999,0;-6.0101,-1.7229,0;-6.2251,-2.329,0;-6.0632,-3.1974,0;-5.6478,-3.6867,0;-5.7255,-.6031,0;-6.267,-.8818,0;-4.2886,-2.6848,0;-5.3403,-1.1527,0;-5.4324,-4.1177,0;-4.907,-.5312,0;-6.6297,-3.415,0;-3.6536,-.1997,0;-3.84,.4823,0;-4.5221,.296,0;-7.329,-4.2503,0;-6.7528,-5.0676,0;-7.4495,-4.947,0;-7.6072,-1.7662,0;-7.9107,-2.4049,0;-7.2721,-2.7084,0;-2.2227,-1.4711,0;-2.6724,-.5779,0;-2.001,-.7997,0;-2.6339,1.806,0;-2.1314,.9415,0;2.1689,-7.2517,0;-8.4598,-3.0244,0;

Duplicates CHEMBL5198059_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t1.sdf

Formula	C₃₅H₄₁BrN₄O₅S₂
MW	741.76
InChIKey	XHCULIGTHDRWCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.86
logP	8.4419
PSA	187.87
MR	189.724
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.63521
PM7_Total_Energy_ev	-7647.42422
PM7_Electronic_Energy_ev	-96231.23556
PM7_Dipole_Debye	4.50013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	533.86
PM7_COSMO_Volue_cubic_ang	839.44
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	3.75744682968439
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[4-[(~{E})-(3-bromo-4-hydroxy-phenyl)methylazo]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILES	c1cc(c(cc1CN=Nc2c3ccsc3nc(n2)SCC(=O)OC4CC(C(C(C56CCC(=O)C5C4(C(CC6)C)C)C)O)(C=C)C)Br)O
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(/N=N/Cc3ccc(c(c3)Br)O)c3c(n2)scc3)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C35H41BrN4O5S2/c1-6-33(4)16-26(34(5)19(2)9-12-35(20(3)29(33)44)13-10-25(42)28(34)35)45-27(43)18-47-32-38-30(22-11-14-46-31(22)39-32)40-37-17-21-7-8-24(41)23(36)15-21/h6-8,11,14-15,19-20,26,28-29,41,44H,1,9-10,12-13,16-18H2,2-5H3
InChI_3D	1S/C35H41BrN4O5S2/c1-6-33(4)16-26(34(5)19(2)9-12-35(20(3)29(33)44)13-10-25(42)28(34)35)45-27(43)18-47-32-38-30(22-11-14-46-31(22)39-32)40-37-17-21-7-8-24(41)23(36)15-21/h6-8,11,14-15,19-20,26,28-29,41,44H,1,9-10,12-13,16-18H2,2-5H3/b40-37+/t19-,20+,26-,28+,29+,33-,34+,35+/m1/s1
AuxInfo	1/0/N:14,31,32,33,34,16,1,2,20,18,3,21,19,5,4,22,15,35,24,25,7,6,9,8,13,26,17,23,27,10,11,12,28,30,29,47,38,36,37,39,42,40,41,43,44,45,46/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;d6;s6;;;;s7;d14;;s13;s18;;s20;;s13;s20;;s22;s25;s16s22s27;s19s21s23s25;s23s24s26;s24;s25;s28;s30;s17;s10d12;d11s12;s15;s10w38;d13;d17;s8;s27;s17s26;s5s11;s12s35;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s42;s43;/rC:2.5973,-4.5,0;2.6011,-5.5,0;2.6938,-.3125,0;.8621,-4.5017,0;3.2858,.5023,0;1.736,-.0012,0;1.7322,-3.9982,0;1.731,-6.0034,0;.8571,-5.5068,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-2.9187,-3.4005,0;-8.4898,-.5447,0;1.7327,-2.9983,0;-7.4931,-.4631,0;-3.2472,.8712,0;-3.1635,-4.4248,0;-4.2132,-4.5084,0;-5.7567,-2.1539,0;-5.5632,-3.1939,0;-5.8148,-1.095,0;-3.8172,-2.8513,0;-4.9553,-1.4718,0;-5.6106,-3.6506,0;-4.7572,-1.0083,0;-6.4143,-2.9638,0;-6.4975,-1.9023,0;-4.6172,-3.536,0;-4.0106,-1.8114,0;-4.0879,.0481,0;-7.0409,-4.6589,0;-7.4396,-2.2373,0;-2.4476,-1.0245,0;-2.3827,1.3738,0;;.868,1.5138,0;1.7332,-1.9983,0;.8675,-1.4978,0;-1.9952,-3.0169,0;-4.1147,1.3687,0;1.7349,-7.0034,0;-8.1349,-2.6443,0;-3.2443,-.1288,0;2.6938,1.3169,0;-1.5181,1.8763,0;-.0084,-6.0076,0;3.03,-4.2496,0;3.0347,-5.749,0;2.8483,-.788,0;.4296,-4.2508,0;3.7858,.5023,0;-8.7743,-.1335,0;-8.7036,-.9966,0;1.2327,-2.998,0;2.2327,-2.9985,0;-7.2793,-.0112,0;-3.1762,-4.9247,0;-2.6677,-4.4896,0;-4.6925,-4.6509,0;-4.1216,-4.9999,0;-6.0101,-1.7229,0;-6.2251,-2.329,0;-6.0632,-3.1974,0;-5.6478,-3.6867,0;-5.7255,-.6031,0;-6.267,-.8818,0;-4.2886,-2.6848,0;-5.3403,-1.1527,0;-5.4324,-4.1177,0;-4.907,-.5312,0;-6.6297,-3.415,0;-3.6536,-.1997,0;-3.84,.4823,0;-4.5221,.296,0;-7.329,-4.2503,0;-6.7528,-5.0676,0;-7.4495,-4.947,0;-7.6072,-1.7662,0;-7.9107,-2.4049,0;-7.2721,-2.7084,0;-2.2227,-1.4711,0;-2.6724,-.5779,0;-2.001,-.7997,0;-2.6339,1.806,0;-2.1314,.9415,0;2.1689,-7.2517,0;-8.4598,-3.0244,0;
Duplicates	CHEMBL5198059_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t1.sdf