CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188302 (2530270)

Formula C₂₇H₁₃Cl₃F₆N₄O₄S₂

MW 741.9

InChIKey ZXOVWMGZWBMVGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.23

logP 8.9875

PSA 174.64

MR 157.947

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.41816

PM7_Total_Energy_ev -9364.79173

PM7_Electronic_Energy_ev -88209.10029

PM7_Dipole_Debye 5.3135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 520.67

PM7_COSMO_Volue_cubic_ang 734.18

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -5.65

PM7_Electronigativity_ev 5.65

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 4.28030303030303

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

SMILES c1cc(cc(c1C(=O)c2cc(c(n2c3c(c([nH]c3C(=O)c4ccc(cc4O)C(F)(F)F)Cl)Cl)Sc5nnc(s5)C)Cl)O)C(F)(F)F

Canonical_SMILES Cc1nnc(s1)Sc1c(Cl)cc(n1c1c(Cl)c([nH]c1C(=O)c1ccc(cc1O)C(F)(F)F)Cl)C(=O)c1ccc(cc1O)C(F)(F)F

InChI 1/C27H13Cl3F6N4O4S2/c1-9-38-39-25(45-9)46-24-14(28)8-15(21(43)12-4-2-10(6-16(12)41)26(31,32)33)40(24)20-18(29)23(30)37-19(20)22(44)13-5-3-11(7-17(13)42)27(34,35)36/h2-8,37,41-42H,1H3

InChI_3D 1S/C27H13Cl3F6N4O4S2/c1-9-38-39-25(45-9)46-24-14(28)8-15(21(43)12-4-2-10(6-16(12)41)26(31,32)33)40(24)20-18(29)23(30)37-19(20)22(44)13-5-3-11(7-17(13)42)27(34,35)36/h2-8,37,41-42H,1H3

AuxInfo 1/0/N:25,3,4,1,2,5,6,7,21,10,11,8,9,15,17,13,14,16,18,12,23,24,20,19,22,26,27,44,45,46,36,37,38,39,40,41,30,28,29,31,34,35,32,33,42,43/E:(31,32,33)(34,35,36)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSSClClClHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s3d5;s4d6;;s5d8;s6d9;s7;s12;d7;d12;d15;d16;;;s8s17;s9s18;s21;s10;s11;d21;d22s28;s18s20;s12s17s19;d23;d24;s13;s14;s26;s26;s26;s27;s27;s27;s21s22;s19s22;s15;s16;s20;s1;s2;s3;s4;s5;s6;s7;s25;s25;s25;s30;s34;s35;/rC:-1.7883,-.3915,0;2.788,5.2251,0;-2.5311,-1.061,0;3.5313,5.8941,0;-3.6964,.2246,0;4.6958,4.6078,0;;-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;3.8155,-.8143,0;3.007,.5893,0;-1.2577,1.2604,0;2.2564,3.5734,0;4.0238,-1.7923,0;-4.224,-1.4307,0;5.2244,6.2627,0;4.4846,-.069,0;3.9847,.7988,0;.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;2.898,-.4051,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2628,3.5707,0;-.5943,5.6425,0;-1.3124,-.5451,0;2.3123,5.379,0;-2.4255,-1.5498,0;3.4259,6.3829,0;-4.1729,.3761,0;5.1722,4.456,0;-.2944,-.4041,0;3.5348,-1.8965,0;4.5129,-1.6882,0;4.128,-2.2814,0;1.2938,5.2392,0;-2.7965,2.2173,0;4.6412,2.798,0;

Duplicates CHEMBL5188302

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188302.sdf

Formula	C₂₇H₁₃Cl₃F₆N₄O₄S₂
MW	741.9
InChIKey	ZXOVWMGZWBMVGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.23
logP	8.9875
PSA	174.64
MR	157.947
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.41816
PM7_Total_Energy_ev	-9364.79173
PM7_Electronic_Energy_ev	-88209.10029
PM7_Dipole_Debye	5.3135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	520.67
PM7_COSMO_Volue_cubic_ang	734.18
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-5.65
PM7_Electronigativity_ev	5.65
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	4.28030303030303
OPENEYE_Name	[4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
SMILES	c1cc(cc(c1C(=O)c2cc(c(n2c3c(c([nH]c3C(=O)c4ccc(cc4O)C(F)(F)F)Cl)Cl)Sc5nnc(s5)C)Cl)O)C(F)(F)F
Canonical_SMILES	Cc1nnc(s1)Sc1c(Cl)cc(n1c1c(Cl)c([nH]c1C(=O)c1ccc(cc1O)C(F)(F)F)Cl)C(=O)c1ccc(cc1O)C(F)(F)F
InChI	1/C27H13Cl3F6N4O4S2/c1-9-38-39-25(45-9)46-24-14(28)8-15(21(43)12-4-2-10(6-16(12)41)26(31,32)33)40(24)20-18(29)23(30)37-19(20)22(44)13-5-3-11(7-17(13)42)27(34,35)36/h2-8,37,41-42H,1H3
InChI_3D	1S/C27H13Cl3F6N4O4S2/c1-9-38-39-25(45-9)46-24-14(28)8-15(21(43)12-4-2-10(6-16(12)41)26(31,32)33)40(24)20-18(29)23(30)37-19(20)22(44)13-5-3-11(7-17(13)42)27(34,35)36/h2-8,37,41-42H,1H3
AuxInfo	1/0/N:25,3,4,1,2,5,6,7,21,10,11,8,9,15,17,13,14,16,18,12,23,24,20,19,22,26,27,44,45,46,36,37,38,39,40,41,30,28,29,31,34,35,32,33,42,43/E:(31,32,33)(34,35,36)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFFSSClClClHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s3d5;s4d6;;s5d8;s6d9;s7;s12;d7;d12;d15;d16;;;s8s17;s9s18;s21;s10;s11;d21;d22s28;s18s20;s12s17s19;d23;d24;s13;s14;s26;s26;s26;s27;s27;s27;s21s22;s19s22;s15;s16;s20;s1;s2;s3;s4;s5;s6;s7;s25;s25;s25;s30;s34;s35;/rC:-1.7883,-.3915,0;2.788,5.2251,0;-2.5311,-1.061,0;3.5313,5.8941,0;-3.6964,.2246,0;4.6958,4.6078,0;;-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;3.8155,-.8143,0;3.007,.5893,0;-1.2577,1.2604,0;2.2564,3.5734,0;4.0238,-1.7923,0;-4.224,-1.4307,0;5.2244,6.2627,0;4.4846,-.069,0;3.9847,.7988,0;.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;2.898,-.4051,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2628,3.5707,0;-.5943,5.6425,0;-1.3124,-.5451,0;2.3123,5.379,0;-2.4255,-1.5498,0;3.4259,6.3829,0;-4.1729,.3761,0;5.1722,4.456,0;-.2944,-.4041,0;3.5348,-1.8965,0;4.5129,-1.6882,0;4.128,-2.2814,0;1.2938,5.2392,0;-2.7965,2.2173,0;4.6412,2.798,0;
Duplicates	CHEMBL5188302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188302.sdf