CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198059_t0 (2540967)

Formula C₃₅H₄₁BrN₄O₅S₂

MW 741.76

InChIKey PVLZTLUGIHAGCY-JGQOHXQGNA-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 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.18

logP 7.677

PSA 187.54

MR 192.335

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.98269

PM7_Total_Energy_ev -7648.10048

PM7_Electronic_Energy_ev -95602.93595

PM7_Dipole_Debye 7.1031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 542.19

PM7_COSMO_Volue_cubic_ang 836.02

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 3.2082876563349645

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-[(2~{E})-2-[(3-bromo-4-hydroxy-phenyl)methylene]hydrazino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

SMILES c1cc(c(cc1C=NNc2c3ccsc3nc(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=C/c3ccc(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/h6-8,11,14-15,17,19-20,26,28-29,41,44H,1,9-10,12-13,16,18H2,2-5H3,(H,38,39,40)/f/h40H

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/h6-8,11,14-15,17,19-20,26,28-29,41,44H,1,9-10,12-13,16,18H2,2-5H3,(H,38,39,40)/b37-17+/t19-,20+,26-,28+,29+,33-,34+,35+/m1/s1

AuxInfo 1/1/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/F:m/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;w15;s10s38;d13;d17;s8;s27;s17s26;s5s11;s12s35;s9;s1;s2;s3;s4;s5;s14;s14;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;s39;s42;s43;/rC:-1.7321,-2.9977,0;-2.6006,-3.4935,0;2.6938,-.3125,0;-.8676,-4.5021,0;3.2858,.5023,0;1.736,-.0012,0;-.8656,-3.4969,0;-2.6026,-4.4987,0;-1.7361,-5.0081,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;2.9793,5.3774,0;-2.2995,8.743,0;.0007,-2.9973,0;-1.8664,7.8417,0;-.8734,3.5032,0;3.7396,6.1061,0;3.2815,7.0542,0;.4699,7.1971,0;1.4652,7.5553,0;-.4733,6.7123,0;2.0515,5.8754,0;.2859,6.1609,0;1.8354,7.8269,0;-.014,5.7558,0;.8367,8.1737,0;-.1215,7.7093,0;2.2383,6.9118,0;1.0563,5.5171,0;-.5876,4.6445,0;1.9832,9.5707,0;-.3082,8.6917,0;1.1666,3.7706,0;-.8705,2.5032,0;;.868,1.5138,0;.0012,-1.9973,0;.8675,-1.4978,0;3.1146,4.3866,0;-1.7409,4.0007,0;-3.4711,-4.9944,0;-.3081,9.4973,0;-.0089,4.0058,0;2.6938,1.3169,0;-.8675,1.5032,0;-1.7381,-6.0081,0;-1.7311,-2.4977,0;-3.0328,-3.242,0;2.8483,-.788,0;-.4343,-4.7517,0;3.7858,.5023,0;-2.7981,8.7809,0;-2.0174,9.1559,0;.4336,-3.2476,0;-2.1485,7.4288,0;4.1646,6.3694,0;4.046,5.7109,0;3.1625,7.5398,0;3.752,7.2234,0;-.0301,7.1981,0;.3844,7.6897,0;1.2157,7.9886,0;1.8478,7.8773,0;-.8528,6.3868,0;-.8858,6.9949,0;1.6696,6.1982,0;-.1839,6.3319,0;2.3286,7.9091,0;-.5014,5.6441,0;1.1173,8.5875,0;-.1544,4.3949,0;-1.0209,4.8941,0;-.8372,4.2113,0;1.485,9.6129,0;2.4814,9.5284,0;2.0255,10.0689,0;-.7994,8.5983,0;.183,8.785,0;-.4015,9.1829,0;1.6656,3.8021,0;.6676,3.7391,0;1.1981,3.2716,0;-1.3704,2.5018,0;-.3705,2.5047,0;1.3004,-1.748,0;-3.9028,-4.7423,0;-.1442,9.9697,0;

Duplicates CHEMBL5198059_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t0.sdf

Formula	C₃₅H₄₁BrN₄O₅S₂
MW	741.76
InChIKey	PVLZTLUGIHAGCY-JGQOHXQGNA-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	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.18
logP	7.677
PSA	187.54
MR	192.335
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.98269
PM7_Total_Energy_ev	-7648.10048
PM7_Electronic_Energy_ev	-95602.93595
PM7_Dipole_Debye	7.1031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	542.19
PM7_COSMO_Volue_cubic_ang	836.02
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	3.2082876563349645
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-[(2~{E})-2-[(3-bromo-4-hydroxy-phenyl)methylene]hydrazino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILES	c1cc(c(cc1C=NNc2c3ccsc3nc(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=C/c3ccc(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/h6-8,11,14-15,17,19-20,26,28-29,41,44H,1,9-10,12-13,16,18H2,2-5H3,(H,38,39,40)/f/h40H
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/h6-8,11,14-15,17,19-20,26,28-29,41,44H,1,9-10,12-13,16,18H2,2-5H3,(H,38,39,40)/b37-17+/t19-,20+,26-,28+,29+,33-,34+,35+/m1/s1
AuxInfo	1/1/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/F:m/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;w15;s10s38;d13;d17;s8;s27;s17s26;s5s11;s12s35;s9;s1;s2;s3;s4;s5;s14;s14;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;s39;s42;s43;/rC:-1.7321,-2.9977,0;-2.6006,-3.4935,0;2.6938,-.3125,0;-.8676,-4.5021,0;3.2858,.5023,0;1.736,-.0012,0;-.8656,-3.4969,0;-2.6026,-4.4987,0;-1.7361,-5.0081,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;2.9793,5.3774,0;-2.2995,8.743,0;.0007,-2.9973,0;-1.8664,7.8417,0;-.8734,3.5032,0;3.7396,6.1061,0;3.2815,7.0542,0;.4699,7.1971,0;1.4652,7.5553,0;-.4733,6.7123,0;2.0515,5.8754,0;.2859,6.1609,0;1.8354,7.8269,0;-.014,5.7558,0;.8367,8.1737,0;-.1215,7.7093,0;2.2383,6.9118,0;1.0563,5.5171,0;-.5876,4.6445,0;1.9832,9.5707,0;-.3082,8.6917,0;1.1666,3.7706,0;-.8705,2.5032,0;;.868,1.5138,0;.0012,-1.9973,0;.8675,-1.4978,0;3.1146,4.3866,0;-1.7409,4.0007,0;-3.4711,-4.9944,0;-.3081,9.4973,0;-.0089,4.0058,0;2.6938,1.3169,0;-.8675,1.5032,0;-1.7381,-6.0081,0;-1.7311,-2.4977,0;-3.0328,-3.242,0;2.8483,-.788,0;-.4343,-4.7517,0;3.7858,.5023,0;-2.7981,8.7809,0;-2.0174,9.1559,0;.4336,-3.2476,0;-2.1485,7.4288,0;4.1646,6.3694,0;4.046,5.7109,0;3.1625,7.5398,0;3.752,7.2234,0;-.0301,7.1981,0;.3844,7.6897,0;1.2157,7.9886,0;1.8478,7.8773,0;-.8528,6.3868,0;-.8858,6.9949,0;1.6696,6.1982,0;-.1839,6.3319,0;2.3286,7.9091,0;-.5014,5.6441,0;1.1173,8.5875,0;-.1544,4.3949,0;-1.0209,4.8941,0;-.8372,4.2113,0;1.485,9.6129,0;2.4814,9.5284,0;2.0255,10.0689,0;-.7994,8.5983,0;.183,8.785,0;-.4015,9.1829,0;1.6656,3.8021,0;.6676,3.7391,0;1.1981,3.2716,0;-1.3704,2.5018,0;-.3705,2.5047,0;1.3004,-1.748,0;-3.9028,-4.7423,0;-.1442,9.9697,0;
Duplicates	CHEMBL5198059_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198059_t0.sdf