CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186684 (2528554)

Formula C₃₀H₁₆Cl₃F₆N₃O₄S

MW 734.89

InChIKey TYFPEPAHBVFZFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.61

logP 9.3637

PSA 133.51

MR 162.952

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.56886

PM7_Total_Energy_ev -9411.36964

PM7_Electronic_Energy_ev -90532.23864

PM7_Dipole_Debye 6.14076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -1.943

PM7_COSMO_Area_square_ang 528.93

PM7_COSMO_Volue_cubic_ang 746.66

PM7_Electron_Affinity_ev 1.943

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -5.6415

PM7_Electronigativity_ev 5.6415

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 4.302625692848452

OPENEYE_Name [4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-(2-pyridylmethylsulfanyl)pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone

SMILES c1ccnc(c1)CSc2c(cc(n2c3c(c([nH]c3C(=O)c4ccc(cc4O)C(F)(F)F)Cl)Cl)C(=O)c5ccc(cc5O)C(F)(F)F)Cl

Canonical_SMILES Clc1[nH]c(c(c1Cl)n1c(cc(c1SCc1ccccn1)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F

InChI 1/C30H16Cl3F6N3O4S/c31-18-11-19(25(45)16-6-4-13(9-20(16)43)29(34,35)36)42(28(18)47-12-15-3-1-2-8-40-15)24-22(32)27(33)41-23(24)26(46)17-7-5-14(10-21(17)44)30(37,38)39/h1-11,41,43-44H,12H2

InChI_3D 1S/C30H16Cl3F6N3O4S/c31-18-11-19(25(45)16-6-4-13(9-20(16)43)29(34,35)36)42(28(18)47-12-15-3-1-2-8-40-15)24-22(32)27(33)41-23(24)26(46)17-7-5-14(10-21(17)44)30(37,38)39/h1-11,41,43-44H,12H2

AuxInfo 1/0/N:1,2,7,5,6,3,4,11,8,9,10,28,14,15,23,12,13,19,21,17,18,20,22,16,26,27,25,24,29,30,45,46,47,38,39,40,41,42,43,31,32,33,36,37,34,35,44/E:(34,35,36)(37,38,39)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFFSClClClHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;;;;s2;s3;s4;s5d8;s6d9;;s8d12;s9d13;s10;s16;d10;d16;d7;d19;d20;s12s21;s13s22;s23;s14;s15;d11s23;s22s25;s16s21s24;d26;d27;s17;s18;s29;s29;s29;s30;s30;s30;s24s28;s19;s20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s28;s28;s32;s36;s37;/rC:;-.8675,.4975,0;1.9872,7.5484,0;7.6255,5.8801,0;1.5815,8.4625,0;8.4907,6.3816,0;.8675,.4975,0;3.1653,9.171,0;7.625,7.8853,0;2.1085,5.0415,0;-.8675,1.5027,0;2.9871,7.4452,0;6.7556,6.3838,0;2.1655,9.2743,0;8.4949,7.3816,0;5.0837,3.5457,0;3.5812,8.2559,0;6.7509,7.3889,0;1.7975,4.0895,0;5.3944,2.5936,0;3.1084,5.0373,0;5.8934,4.1323,0;.8675,1.5027,0;2.6054,3.4976,0;6.3959,2.5925,0;3.6971,5.8457,0;5.8904,5.8823,0;1.735,2.0001,0;1.7557,10.1865,0;9.3622,7.8793,0;0,2.0104,0;6.7055,3.5482,0;3.4193,4.0865,0;4.6915,5.74,0;5.0235,6.3809,0;4.5759,8.1532,0;5.8855,7.89,0;2.668,10.5962,0;.8435,9.7768,0;1.346,11.0987,0;8.8646,8.7466,0;9.8599,7.0119,0;10.2296,8.3769,0;2.6025,2.4976,0;.8456,3.7831,0;4.8066,1.7845,0;6.9836,1.7834,0;0,-.5,0;-1.3001,.2469,0;1.6935,7.1438,0;7.6256,5.3801,0;1.0841,8.5138,0;8.9234,6.131,0;1.3001,.2469,0;3.4573,9.5769,0;7.6271,8.3853,0;1.8157,5.4468,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;7.1806,3.704,0;4.8691,8.5583,0;5.4522,7.6406,0;

Duplicates CHEMBL5186684

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186684.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186684.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186684.sdf

Formula	C₃₀H₁₆Cl₃F₆N₃O₄S
MW	734.89
InChIKey	TYFPEPAHBVFZFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.61
logP	9.3637
PSA	133.51
MR	162.952
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.56886
PM7_Total_Energy_ev	-9411.36964
PM7_Electronic_Energy_ev	-90532.23864
PM7_Dipole_Debye	6.14076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-1.943
PM7_COSMO_Area_square_ang	528.93
PM7_COSMO_Volue_cubic_ang	746.66
PM7_Electron_Affinity_ev	1.943
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-5.6415
PM7_Electronigativity_ev	5.6415
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	4.302625692848452
OPENEYE_Name	[4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-(2-pyridylmethylsulfanyl)pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
SMILES	c1ccnc(c1)CSc2c(cc(n2c3c(c([nH]c3C(=O)c4ccc(cc4O)C(F)(F)F)Cl)Cl)C(=O)c5ccc(cc5O)C(F)(F)F)Cl
Canonical_SMILES	Clc1[nH]c(c(c1Cl)n1c(cc(c1SCc1ccccn1)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F
InChI	1/C30H16Cl3F6N3O4S/c31-18-11-19(25(45)16-6-4-13(9-20(16)43)29(34,35)36)42(28(18)47-12-15-3-1-2-8-40-15)24-22(32)27(33)41-23(24)26(46)17-7-5-14(10-21(17)44)30(37,38)39/h1-11,41,43-44H,12H2
InChI_3D	1S/C30H16Cl3F6N3O4S/c31-18-11-19(25(45)16-6-4-13(9-20(16)43)29(34,35)36)42(28(18)47-12-15-3-1-2-8-40-15)24-22(32)27(33)41-23(24)26(46)17-7-5-14(10-21(17)44)30(37,38)39/h1-11,41,43-44H,12H2
AuxInfo	1/0/N:1,2,7,5,6,3,4,11,8,9,10,28,14,15,23,12,13,19,21,17,18,20,22,16,26,27,25,24,29,30,45,46,47,38,39,40,41,42,43,31,32,33,36,37,34,35,44/E:(34,35,36)(37,38,39)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFFSClClClHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;;;;s2;s3;s4;s5d8;s6d9;;s8d12;s9d13;s10;s16;d10;d16;d7;d19;d20;s12s21;s13s22;s23;s14;s15;d11s23;s22s25;s16s21s24;d26;d27;s17;s18;s29;s29;s29;s30;s30;s30;s24s28;s19;s20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s28;s28;s32;s36;s37;/rC:;-.8675,.4975,0;1.9872,7.5484,0;7.6255,5.8801,0;1.5815,8.4625,0;8.4907,6.3816,0;.8675,.4975,0;3.1653,9.171,0;7.625,7.8853,0;2.1085,5.0415,0;-.8675,1.5027,0;2.9871,7.4452,0;6.7556,6.3838,0;2.1655,9.2743,0;8.4949,7.3816,0;5.0837,3.5457,0;3.5812,8.2559,0;6.7509,7.3889,0;1.7975,4.0895,0;5.3944,2.5936,0;3.1084,5.0373,0;5.8934,4.1323,0;.8675,1.5027,0;2.6054,3.4976,0;6.3959,2.5925,0;3.6971,5.8457,0;5.8904,5.8823,0;1.735,2.0001,0;1.7557,10.1865,0;9.3622,7.8793,0;0,2.0104,0;6.7055,3.5482,0;3.4193,4.0865,0;4.6915,5.74,0;5.0235,6.3809,0;4.5759,8.1532,0;5.8855,7.89,0;2.668,10.5962,0;.8435,9.7768,0;1.346,11.0987,0;8.8646,8.7466,0;9.8599,7.0119,0;10.2296,8.3769,0;2.6025,2.4976,0;.8456,3.7831,0;4.8066,1.7845,0;6.9836,1.7834,0;0,-.5,0;-1.3001,.2469,0;1.6935,7.1438,0;7.6256,5.3801,0;1.0841,8.5138,0;8.9234,6.131,0;1.3001,.2469,0;3.4573,9.5769,0;7.6271,8.3853,0;1.8157,5.4468,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;7.1806,3.704,0;4.8691,8.5583,0;5.4522,7.6406,0;
Duplicates	CHEMBL5186684
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186684.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186684.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186684.sdf