CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194060_t1 (2536631)

Formula C₃₅H₄₀F₂N₄O₄S₂

MW 682.85

InChIKey XCIIYTPHYYVCDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.22

logP 8.252

PSA 167.64

MR 179.917

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.24299

PM7_Total_Energy_ev -8047.45186

PM7_Electronic_Energy_ev -97046.19352

PM7_Dipole_Debye 3.87345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 521.1

PM7_COSMO_Volue_cubic_ang 811.89

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 6.966

PM7_Global_Hardness_ev 3.483

PM7_Global_Softness_ev 0.2871088142405972

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -0.87075

PM7_Electrophilicity_ev 3.8832042779213323

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})-(2,4-difluorophenyl)methylazo]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

SMILES c1cc(cc(c1CN=Nc2c3ccsc3nc(n2)SCC(=O)OC4CC(C(C(C56CCC(=O)C5C4(C(CC6)C)C)C)O)(C=C)C)F)F

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(/N=N/Cc3ccc(cc3F)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/C35H40F2N4O4S2/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)18-47-32-39-30(23-11-14-46-31(23)40-32)41-38-17-21-7-8-22(36)15-24(21)37/h6-8,11,14-15,19-20,26,28-29,44H,1,9-10,12-13,16-18H2,2-5H3

InChI_3D 1S/C35H40F2N4O4S2/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)18-47-32-39-30(23-11-14-46-31(23)40-32)41-38-17-21-7-8-22(36)15-24(21)37/h6-8,11,14-15,19-20,26,28-29,44H,1,9-10,12-13,16-18H2,2-5H3/b41-38+/t19-,20+,26-,28+,29+,33-,34+,35+/m1/s1

AuxInfo 1/0/N:14,31,32,33,34,16,1,2,20,18,3,21,19,5,4,22,15,35,24,25,7,8,6,9,13,26,17,23,27,10,11,12,28,30,29,44,45,38,36,37,39,40,41,42,43,46,47/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2d4;s4d7;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;s27;s17s26;s8;s9;s5s11;s12s35;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;/rC:.8599,-4.4978,0;.8594,-5.4979,0;2.6938,-.3125,0;2.5945,-5.5038,0;3.2858,.5023,0;1.736,-.0012,0;1.7322,-3.9982,0;1.7222,-6.0034,0;2.6039,-4.4987,0;.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;-8.1349,-2.6443,0;-3.2443,-.1288,0;1.7173,-7.0034,0;3.4717,-4.0017,0;2.6938,1.3169,0;-1.5181,1.8763,0;.4274,-4.247,0;.4255,-5.7464,0;2.8483,-.788,0;3.0259,-5.7566,0;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;-8.4598,-3.0244,0;

Duplicates CHEMBL5194060_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194060_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194060_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194060_t1.sdf

Formula	C₃₅H₄₀F₂N₄O₄S₂
MW	682.85
InChIKey	XCIIYTPHYYVCDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.22
logP	8.252
PSA	167.64
MR	179.917
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.24299
PM7_Total_Energy_ev	-8047.45186
PM7_Electronic_Energy_ev	-97046.19352
PM7_Dipole_Debye	3.87345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	521.1
PM7_COSMO_Volue_cubic_ang	811.89
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	6.966
PM7_Global_Hardness_ev	3.483
PM7_Global_Softness_ev	0.2871088142405972
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-0.87075
PM7_Electrophilicity_ev	3.8832042779213323
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})-(2,4-difluorophenyl)methylazo]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILES	c1cc(cc(c1CN=Nc2c3ccsc3nc(n2)SCC(=O)OC4CC(C(C(C56CCC(=O)C5C4(C(CC6)C)C)C)O)(C=C)C)F)F
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(/N=N/Cc3ccc(cc3F)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/C35H40F2N4O4S2/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)18-47-32-39-30(23-11-14-46-31(23)40-32)41-38-17-21-7-8-22(36)15-24(21)37/h6-8,11,14-15,19-20,26,28-29,44H,1,9-10,12-13,16-18H2,2-5H3
InChI_3D	1S/C35H40F2N4O4S2/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)18-47-32-39-30(23-11-14-46-31(23)40-32)41-38-17-21-7-8-22(36)15-24(21)37/h6-8,11,14-15,19-20,26,28-29,44H,1,9-10,12-13,16-18H2,2-5H3/b41-38+/t19-,20+,26-,28+,29+,33-,34+,35+/m1/s1
AuxInfo	1/0/N:14,31,32,33,34,16,1,2,20,18,3,21,19,5,4,22,15,35,24,25,7,8,6,9,13,26,17,23,27,10,11,12,28,30,29,44,45,38,36,37,39,40,41,42,43,46,47/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2d4;s4d7;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;s27;s17s26;s8;s9;s5s11;s12s35;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;/rC:.8599,-4.4978,0;.8594,-5.4979,0;2.6938,-.3125,0;2.5945,-5.5038,0;3.2858,.5023,0;1.736,-.0012,0;1.7322,-3.9982,0;1.7222,-6.0034,0;2.6039,-4.4987,0;.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;-8.1349,-2.6443,0;-3.2443,-.1288,0;1.7173,-7.0034,0;3.4717,-4.0017,0;2.6938,1.3169,0;-1.5181,1.8763,0;.4274,-4.247,0;.4255,-5.7464,0;2.8483,-.788,0;3.0259,-5.7566,0;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;-8.4598,-3.0244,0;
Duplicates	CHEMBL5194060_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194060_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194060_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194060_t1.sdf