CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196985 (2539833)

Formula C₂₆H₁₈Cl₃F₃N₄S₂

MW 613.93

InChIKey RCRSVFIGLIGVAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.5

logP 9.3226

PSA 86.24

MR 150.565

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.0616

PM7_Total_Energy_ev -6731.41936

PM7_Electronic_Energy_ev -60552.20221

PM7_Dipole_Debye 9.83323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.112

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 481.04

PM7_COSMO_Volue_cubic_ang 638.67

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 8.112

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 3.006032574679943

OPENEYE_Name 3-[[5-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(2,6-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1-methyl-indole

SMILES c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)SCc5ccc(cc5C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(c(c1)C(F)(F)F)CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C

InChI 1/C26H18Cl3F3N4S2/c1-35-12-22(17-5-2-3-8-21(17)35)37-14-23-33-34-25(36(23)24-19(28)6-4-7-20(24)29)38-13-15-9-10-16(27)11-18(15)26(30,31)32/h2-12H,13-14H2,1H3

InChI_3D 1S/C26H18Cl3F3N4S2/c1-35-12-22(17-5-2-3-8-21(17)35)37-14-23-33-34-25(36(23)24-19(28)6-4-7-20(24)29)38-13-15-9-10-16(27)11-18(15)26(30,31)32/h2-12H,13-14H2,1H3

AuxInfo 1/0/N:23,1,2,3,4,7,8,6,5,9,10,11,24,25,13,18,12,14,19,20,15,17,21,16,22,26,36,37,38,31,32,33,27,28,29,30,34,35/E:(6,7)(19,20)(28,29)(30,31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFSSClClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;s3;d5;;;d4;s5;s10d13;d6s12;;d11s12;s9d10;s7d16;d8s16;;;;s13;s21;s14;d21;d22s27;s11s15s23;s16s21s22;s26;s26;s26;s17s25;s22s24;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;3.4801,-5.8426,0;.868,-.4978,0;10.0262,-1.7146,0;.868,1.5138,0;2.9851,-4.9737,0;4.4853,-5.8455,0;11.0097,-1.5072,0;11.3676,-3.2049,0;3.2858,.5023,0;1.736,-.0012,0;9.7183,-2.666,0;10.384,-3.4122,0;1.736,1.0058,0;4.4903,-4.1105,0;2.6938,-.3125,0;11.6855,-2.2513,0;3.4851,-4.1076,0;4.9955,-4.9795,0;4.959,-1.6795,0;6.3596,-2.489,0;3.0028,2.268,0;8.0059,-3.027,0;3.9809,-1.4715,0;10.0721,-4.3623,0;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;5.3652,-2.5949,0;11.0222,-4.6743,0;9.122,-4.0503,0;9.7601,-5.3124,0;3.0028,-1.2636,0;7.0274,-3.2333,0;12.664,-2.045,0;2.9864,-3.2409,0;5.9955,-4.9824,0;-.4327,-.2506,0;-.4337,1.2545,0;3.2282,-6.2745,0;.8677,-.9978,0;9.6917,-1.3429,0;.868,2.0138,0;2.4851,-4.9722,0;4.7328,-6.28,0;11.1636,-1.0315,0;11.7005,-3.578,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.1091,-3.5163,0;7.9028,-2.5378,0;3.8769,-1.9606,0;4.0849,-.9825,0;

Duplicates CHEMBL5196985

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196985.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196985.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196985.sdf

Formula	C₂₆H₁₈Cl₃F₃N₄S₂
MW	613.93
InChIKey	RCRSVFIGLIGVAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.5
logP	9.3226
PSA	86.24
MR	150.565
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.0616
PM7_Total_Energy_ev	-6731.41936
PM7_Electronic_Energy_ev	-60552.20221
PM7_Dipole_Debye	9.83323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.112
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	481.04
PM7_COSMO_Volue_cubic_ang	638.67
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	8.112
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	3.006032574679943
OPENEYE_Name	3-[[5-[[4-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-(2,6-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1-methyl-indole
SMILES	c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)SCc5ccc(cc5C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(F)(F)F)CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C
InChI	1/C26H18Cl3F3N4S2/c1-35-12-22(17-5-2-3-8-21(17)35)37-14-23-33-34-25(36(23)24-19(28)6-4-7-20(24)29)38-13-15-9-10-16(27)11-18(15)26(30,31)32/h2-12H,13-14H2,1H3
InChI_3D	1S/C26H18Cl3F3N4S2/c1-35-12-22(17-5-2-3-8-21(17)35)37-14-23-33-34-25(36(23)24-19(28)6-4-7-20(24)29)38-13-15-9-10-16(27)11-18(15)26(30,31)32/h2-12H,13-14H2,1H3
AuxInfo	1/0/N:23,1,2,3,4,7,8,6,5,9,10,11,24,25,13,18,12,14,19,20,15,17,21,16,22,26,36,37,38,31,32,33,27,28,29,30,34,35/E:(6,7)(19,20)(28,29)(30,31,32)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFSSClClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;s3;d5;;;d4;s5;s10d13;d6s12;;d11s12;s9d10;s7d16;d8s16;;;;s13;s21;s14;d21;d22s27;s11s15s23;s16s21s22;s26;s26;s26;s17s25;s22s24;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;3.4801,-5.8426,0;.868,-.4978,0;10.0262,-1.7146,0;.868,1.5138,0;2.9851,-4.9737,0;4.4853,-5.8455,0;11.0097,-1.5072,0;11.3676,-3.2049,0;3.2858,.5023,0;1.736,-.0012,0;9.7183,-2.666,0;10.384,-3.4122,0;1.736,1.0058,0;4.4903,-4.1105,0;2.6938,-.3125,0;11.6855,-2.2513,0;3.4851,-4.1076,0;4.9955,-4.9795,0;4.959,-1.6795,0;6.3596,-2.489,0;3.0028,2.268,0;8.0059,-3.027,0;3.9809,-1.4715,0;10.0721,-4.3623,0;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;5.3652,-2.5949,0;11.0222,-4.6743,0;9.122,-4.0503,0;9.7601,-5.3124,0;3.0028,-1.2636,0;7.0274,-3.2333,0;12.664,-2.045,0;2.9864,-3.2409,0;5.9955,-4.9824,0;-.4327,-.2506,0;-.4337,1.2545,0;3.2282,-6.2745,0;.8677,-.9978,0;9.6917,-1.3429,0;.868,2.0138,0;2.4851,-4.9722,0;4.7328,-6.28,0;11.1636,-1.0315,0;11.7005,-3.578,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.1091,-3.5163,0;7.9028,-2.5378,0;3.8769,-1.9606,0;4.0849,-.9825,0;
Duplicates	CHEMBL5196985
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196985.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196985.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196985.sdf