CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196530_t0 (2539327)

Formula C₃₅H₄₁FN₄O₄S₂

MW 664.85

InChIKey JIQIZNSZKGELJU-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.4

logP 7.348

PSA 167.31

MR 182.57

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.36831

PM7_Total_Energy_ev -7596.06799

PM7_Electronic_Energy_ev -91934.55258

PM7_Dipole_Debye 5.17601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 536.27

PM7_COSMO_Volue_cubic_ang 806.22

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 3.2553580787508487

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-[(4-fluorophenyl)methylene]hydrazino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

SMILES c1cc(ccc1C=NNc2c3ccsc3nc(n2)SCC(=O)OC4CC(C(C(C56CCC(=O)C5C4(C(CC6)C)C)C)O)(C=C)C)F

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccc(cc3)F)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/C35H41FN4O4S2/c1-6-33(4)17-26(34(5)20(2)11-14-35(21(3)29(33)43)15-12-25(41)28(34)35)44-27(42)19-46-32-38-30(24-13-16-45-31(24)39-32)40-37-18-22-7-9-23(36)10-8-22/h6-10,13,16,18,20-21,26,28-29,43H,1,11-12,14-15,17,19H2,2-5H3,(H,38,39,40)/f/h40H

InChI_3D 1S/C35H41FN4O4S2/c1-6-33(4)17-26(34(5)20(2)11-14-35(21(3)29(33)43)15-12-25(41)28(34)35)44-27(42)19-46-32-38-30(24-13-16-45-31(24)39-32)40-37-18-22-7-9-23(36)10-8-22/h6-10,13,16,18,20-21,26,28-29,43H,1,11-12,14-15,17,19H2,2-5H3,(H,38,39,40)/b37-18+/t20-,21+,26-,28+,29+,33-,34+,35+/m1/s1

AuxInfo 1/1/N:14,31,32,33,34,16,1,2,3,4,20,18,5,21,19,6,22,15,35,24,25,8,9,7,13,26,17,23,27,10,11,12,28,30,29,44,38,36,37,39,40,41,42,43,45,46/E:(7,8)(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;s8;d14;;s13;s18;;s20;;s13;s20;;s22;s25;s16s22s27;s19s21s23s25;s23s24s26;s24;s25;s28;s30;s17;s10d12;d11s12;w15;s10s38;d13;d17;s27;s17s26;s9;s6s11;s12s35;s1;s2;s3;s4;s5;s6;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;/rC:-.8632,-4.4969,0;-1.7299,-2.9939,0;-1.734,-4.9991,0;-2.6007,-3.4961,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-.8656,-3.4969,0;-2.6072,-4.5012,0;.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;-.3081,9.4973,0;-.0089,4.0058,0;-3.4735,-5.0007,0;2.6938,1.3169,0;-.8675,1.5032,0;-.43,-4.7465,0;-1.729,-2.4939,0;-1.7328,-5.4991,0;-3.0329,-3.2446,0;2.8483,-.788,0;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;-.1442,9.9697,0;

Duplicates CHEMBL5196530_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196530_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196530_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196530_t0.sdf

Formula	C₃₅H₄₁FN₄O₄S₂
MW	664.85
InChIKey	JIQIZNSZKGELJU-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.4
logP	7.348
PSA	167.31
MR	182.57
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.36831
PM7_Total_Energy_ev	-7596.06799
PM7_Electronic_Energy_ev	-91934.55258
PM7_Dipole_Debye	5.17601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	536.27
PM7_COSMO_Volue_cubic_ang	806.22
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	3.2553580787508487
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-[(4-fluorophenyl)methylene]hydrazino]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILES	c1cc(ccc1C=NNc2c3ccsc3nc(n2)SCC(=O)OC4CC(C(C(C56CCC(=O)C5C4(C(CC6)C)C)C)O)(C=C)C)F
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccc(cc3)F)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/C35H41FN4O4S2/c1-6-33(4)17-26(34(5)20(2)11-14-35(21(3)29(33)43)15-12-25(41)28(34)35)44-27(42)19-46-32-38-30(24-13-16-45-31(24)39-32)40-37-18-22-7-9-23(36)10-8-22/h6-10,13,16,18,20-21,26,28-29,43H,1,11-12,14-15,17,19H2,2-5H3,(H,38,39,40)/f/h40H
InChI_3D	1S/C35H41FN4O4S2/c1-6-33(4)17-26(34(5)20(2)11-14-35(21(3)29(33)43)15-12-25(41)28(34)35)44-27(42)19-46-32-38-30(24-13-16-45-31(24)39-32)40-37-18-22-7-9-23(36)10-8-22/h6-10,13,16,18,20-21,26,28-29,43H,1,11-12,14-15,17,19H2,2-5H3,(H,38,39,40)/b37-18+/t20-,21+,26-,28+,29+,33-,34+,35+/m1/s1
AuxInfo	1/1/N:14,31,32,33,34,16,1,2,3,4,20,18,5,21,19,6,22,15,35,24,25,8,9,7,13,26,17,23,27,10,11,12,28,30,29,44,38,36,37,39,40,41,42,43,45,46/E:(7,8)(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;;;;s8;d14;;s13;s18;;s20;;s13;s20;;s22;s25;s16s22s27;s19s21s23s25;s23s24s26;s24;s25;s28;s30;s17;s10d12;d11s12;w15;s10s38;d13;d17;s27;s17s26;s9;s6s11;s12s35;s1;s2;s3;s4;s5;s6;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;/rC:-.8632,-4.4969,0;-1.7299,-2.9939,0;-1.734,-4.9991,0;-2.6007,-3.4961,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;-.8656,-3.4969,0;-2.6072,-4.5012,0;.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;-.3081,9.4973,0;-.0089,4.0058,0;-3.4735,-5.0007,0;2.6938,1.3169,0;-.8675,1.5032,0;-.43,-4.7465,0;-1.729,-2.4939,0;-1.7328,-5.4991,0;-3.0329,-3.2446,0;2.8483,-.788,0;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;-.1442,9.9697,0;
Duplicates	CHEMBL5196530_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196530_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196530_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196530_t0.sdf