CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191957 (2534312)

Formula C₂₈H₁₃Cl₃F₆N₂O₄S₂

MW 725.9

InChIKey YRQBESOYEYRTSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.87

logP 9.8891

PSA 148.86

MR 157.391

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.55894

PM7_Total_Energy_ev -9115.59864

PM7_Electronic_Energy_ev -84421.24661

PM7_Dipole_Debye 4.59473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -2.061

PM7_COSMO_Area_square_ang 506.48

PM7_COSMO_Volue_cubic_ang 712.8

PM7_Electron_Affinity_ev 2.061

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -5.5755

PM7_Electronigativity_ev 5.5755

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 4.4225637003841225

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

SMILES c1cc(sc1)Sc2c(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(c1Sc1cccs1)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F

InChI 1/C28H13Cl3F6N2O4S2/c29-15-10-16(23(42)13-5-3-11(8-17(13)40)27(32,33)34)39(26(15)45-19-2-1-7-44-19)22-20(30)25(31)38-21(22)24(43)14-6-4-12(9-18(14)41)28(35,36)37/h1-10,38,40-41H

InChI_3D 1S/C28H13Cl3F6N2O4S2/c29-15-10-16(23(42)13-5-3-11(8-17(13)40)27(32,33)34)39(26(15)45-19-2-1-7-44-19)22-20(30)25(31)38-21(22)24(43)14-6-4-12(9-18(14)41)28(35,36)37/h1-10,38,40-41H

AuxInfo 1/0/N:1,6,4,5,2,3,10,7,8,9,13,14,11,12,18,20,16,17,24,19,21,15,25,26,23,22,27,28,43,44,45,35,36,37,38,39,40,29,30,33,34,31,32,41,42/E:(32,33,34)(35,36,37)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFSSClClClHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;;d1;s2;s3;s4d7;s5d8;;s7d11;s8d12;s9;s15;d9;d15;d18;d19;d6;s11s20;s12s21;s13;s14;s21s23;s15s20s22;d25;d26;s16;s17;s27;s27;s27;s28;s28;s28;s10s24;s22s24;s18;s19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s33;s34;/rC:4.5293,-.5859,0;-1.7883,-.3915,0;2.788,5.2251,0;-2.5311,-1.061,0;3.5313,5.8941,0;3.6155,-.176,0;-3.6964,.2246,0;4.6958,4.6078,0;;5.1985,.1571,0;-2.0006,.591,0;2.9997,4.2424,0;-3.4841,-.758,0;4.4841,5.5905,0;.4981,3.2926,0;-2.9557,.904,0;3.9547,3.9288,0;1.0015,0,0;-.3122,3.8811,0;-.3065,.9518,0;1.3054,3.8826,0;1.3133,.9518,0;-.0052,4.8344,0;3.7206,.8201,0;-1.2577,1.2604,0;2.2564,3.5734,0;-4.224,-1.4307,0;5.2244,6.2627,0;.9994,4.8351,0;.5008,1.5426,0;-1.466,2.2385,0;2.4641,2.5952,0;-3.1669,1.8815,0;4.1653,2.9512,0;-4.8967,-.6908,0;-3.5513,-2.1706,0;-4.964,-2.1034,0;5.8966,5.5224,0;4.5521,7.0031,0;5.9647,6.935,0;4.7037,1.0266,0;2.9784,1.4902,0;1.5883,-.8097,0;-1.2628,3.5707,0;-.5943,5.6425,0;4.6325,-1.0751,0;-1.3124,-.5451,0;2.3123,5.379,0;-2.4255,-1.5498,0;3.4259,6.3829,0;3.1821,-.4253,0;-4.1729,.3761,0;5.1722,4.456,0;-.2944,-.4041,0;5.6956,.1032,0;1.2938,5.2392,0;-2.7965,2.2173,0;4.6412,2.798,0;

Duplicates CHEMBL5191957

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191957.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191957.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191957.sdf

Formula	C₂₈H₁₃Cl₃F₆N₂O₄S₂
MW	725.9
InChIKey	YRQBESOYEYRTSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.87
logP	9.8891
PSA	148.86
MR	157.391
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.55894
PM7_Total_Energy_ev	-9115.59864
PM7_Electronic_Energy_ev	-84421.24661
PM7_Dipole_Debye	4.59473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-2.061
PM7_COSMO_Area_square_ang	506.48
PM7_COSMO_Volue_cubic_ang	712.8
PM7_Electron_Affinity_ev	2.061
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-5.5755
PM7_Electronigativity_ev	5.5755
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	4.4225637003841225
OPENEYE_Name	[4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-(2-thienylsulfanyl)pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
SMILES	c1cc(sc1)Sc2c(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(c1Sc1cccs1)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F
InChI	1/C28H13Cl3F6N2O4S2/c29-15-10-16(23(42)13-5-3-11(8-17(13)40)27(32,33)34)39(26(15)45-19-2-1-7-44-19)22-20(30)25(31)38-21(22)24(43)14-6-4-12(9-18(14)41)28(35,36)37/h1-10,38,40-41H
InChI_3D	1S/C28H13Cl3F6N2O4S2/c29-15-10-16(23(42)13-5-3-11(8-17(13)40)27(32,33)34)39(26(15)45-19-2-1-7-44-19)22-20(30)25(31)38-21(22)24(43)14-6-4-12(9-18(14)41)28(35,36)37/h1-10,38,40-41H
AuxInfo	1/0/N:1,6,4,5,2,3,10,7,8,9,13,14,11,12,18,20,16,17,24,19,21,15,25,26,23,22,27,28,43,44,45,35,36,37,38,39,40,29,30,33,34,31,32,41,42/E:(32,33,34)(35,36,37)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFSSClClClHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;;d1;s2;s3;s4d7;s5d8;;s7d11;s8d12;s9;s15;d9;d15;d18;d19;d6;s11s20;s12s21;s13;s14;s21s23;s15s20s22;d25;d26;s16;s17;s27;s27;s27;s28;s28;s28;s10s24;s22s24;s18;s19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s33;s34;/rC:4.5293,-.5859,0;-1.7883,-.3915,0;2.788,5.2251,0;-2.5311,-1.061,0;3.5313,5.8941,0;3.6155,-.176,0;-3.6964,.2246,0;4.6958,4.6078,0;;5.1985,.1571,0;-2.0006,.591,0;2.9997,4.2424,0;-3.4841,-.758,0;4.4841,5.5905,0;.4981,3.2926,0;-2.9557,.904,0;3.9547,3.9288,0;1.0015,0,0;-.3122,3.8811,0;-.3065,.9518,0;1.3054,3.8826,0;1.3133,.9518,0;-.0052,4.8344,0;3.7206,.8201,0;-1.2577,1.2604,0;2.2564,3.5734,0;-4.224,-1.4307,0;5.2244,6.2627,0;.9994,4.8351,0;.5008,1.5426,0;-1.466,2.2385,0;2.4641,2.5952,0;-3.1669,1.8815,0;4.1653,2.9512,0;-4.8967,-.6908,0;-3.5513,-2.1706,0;-4.964,-2.1034,0;5.8966,5.5224,0;4.5521,7.0031,0;5.9647,6.935,0;4.7037,1.0266,0;2.9784,1.4902,0;1.5883,-.8097,0;-1.2628,3.5707,0;-.5943,5.6425,0;4.6325,-1.0751,0;-1.3124,-.5451,0;2.3123,5.379,0;-2.4255,-1.5498,0;3.4259,6.3829,0;3.1821,-.4253,0;-4.1729,.3761,0;5.1722,4.456,0;-.2944,-.4041,0;5.6956,.1032,0;1.2938,5.2392,0;-2.7965,2.2173,0;4.6412,2.798,0;
Duplicates	CHEMBL5191957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191957.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191957.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191957.sdf