CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101277_p0_t0 (1358)

Formula C₂₀H₁₃F₆N₃O₂S

MW 473.4

InChIKey YGZYACYQQIDKAP-DPZSCFTINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 6.7449

PSA 105.43

MR 108.891

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.04397

PM7_Total_Energy_ev -6751.65213

PM7_Electronic_Energy_ev -45536.47432

PM7_Dipole_Debye 7.86392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.673

PM7_COSMO_Area_square_ang 437.9

PM7_COSMO_Volue_cubic_ang 484.72

PM7_Electron_Affinity_ev 1.673

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 3.8731336456324055

OPENEYE_Name ~{N}-[4-[(~{Z})-[[3,5-bis(trifluoromethyl)anilino]-sulfanyl-methylene]amino]phenyl]furan-2-carboxamide

SMILES c1cc(oc1)C(=O)Nc2ccc(cc2)N=C(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)S

Canonical_SMILES S/C(=Nc1ccc(cc1)NC(=O)c1ccco1)/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C20H13F6N3O2S/c21-19(22,23)11-8-12(20(24,25)26)10-15(9-11)29-18(32)28-14-5-3-13(4-6-14)27-17(30)16-2-1-7-31-16/h1-10H,(H,27,30)(H2,28,29,32)/f/h27,29,32H

InChI_3D 1S/C20H13F6N3O2S/c21-19(22,23)11-8-12(20(24,25)26)10-15(9-11)29-18(32)28-14-5-3-13(4-6-14)27-17(30)16-2-1-7-31-16/h1-10H,(H,27,30)(H2,28,29,32)

AuxInfo 1/1/N:1,6,4,5,2,3,10,7,8,9,11,12,14,13,15,16,17,18,19,20,26,27,28,29,30,31,22,21,23,24,25,32/E:(3,4)(5,6)(9,10)(11,12)(19,20)(21,22,23,24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFSHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;;d1;d7s8;s7d9;s2d3;s4d5;d8s9;d6;s16;;s11;s12;s13w18;s14s17;s15s18;d17;s10s16;s19;s19;s19;s20;s20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s32;/rC:;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;9.685,2.7393,0;9.1511,4.3903,0;7.9883,3.1025,0;-.3065,.9518,0;9.8972,3.7166,0;8.7344,2.4289,0;5.3384,3.1636,0;3.4256,2.545,0;8.1929,4.0866,0;1.3133,.9518,0;2.2648,1.2595,0;6.4992,4.4491,0;10.8491,4.0229,0;8.5265,1.4507,0;6.2899,3.4713,0;2.4741,2.2373,0;7.4507,4.7568,0;3.007,.5893,0;.5008,1.5426,0;11.1554,3.071,0;10.5428,4.9748,0;11.801,4.3292,0;7.5484,1.6586,0;9.5047,1.2429,0;8.3187,.4726,0;5.757,5.1193,0;-.2944,-.4041,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;10.0561,2.4042,0;9.2572,4.8789,0;7.5131,2.9473,0;-.7821,1.1061,0;2.103,2.5724,0;7.5553,5.2457,0;5.8616,5.6082,0;

Duplicates CHEMBL101277_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101277_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101277_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101277_p0_t0.sdf

Formula	C₂₀H₁₃F₆N₃O₂S
MW	473.4
InChIKey	YGZYACYQQIDKAP-DPZSCFTINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	6.7449
PSA	105.43
MR	108.891
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.04397
PM7_Total_Energy_ev	-6751.65213
PM7_Electronic_Energy_ev	-45536.47432
PM7_Dipole_Debye	7.86392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.673
PM7_COSMO_Area_square_ang	437.9
PM7_COSMO_Volue_cubic_ang	484.72
PM7_Electron_Affinity_ev	1.673
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	3.8731336456324055
OPENEYE_Name	~{N}-[4-[(~{Z})-[[3,5-bis(trifluoromethyl)anilino]-sulfanyl-methylene]amino]phenyl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2ccc(cc2)N=C(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)S
Canonical_SMILES	S/C(=Nc1ccc(cc1)NC(=O)c1ccco1)/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C20H13F6N3O2S/c21-19(22,23)11-8-12(20(24,25)26)10-15(9-11)29-18(32)28-14-5-3-13(4-6-14)27-17(30)16-2-1-7-31-16/h1-10H,(H,27,30)(H2,28,29,32)/f/h27,29,32H
InChI_3D	1S/C20H13F6N3O2S/c21-19(22,23)11-8-12(20(24,25)26)10-15(9-11)29-18(32)28-14-5-3-13(4-6-14)27-17(30)16-2-1-7-31-16/h1-10H,(H,27,30)(H2,28,29,32)
AuxInfo	1/1/N:1,6,4,5,2,3,10,7,8,9,11,12,14,13,15,16,17,18,19,20,26,27,28,29,30,31,22,21,23,24,25,32/E:(3,4)(5,6)(9,10)(11,12)(19,20)(21,22,23,24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFSHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;;d1;d7s8;s7d9;s2d3;s4d5;d8s9;d6;s16;;s11;s12;s13w18;s14s17;s15s18;d17;s10s16;s19;s19;s19;s20;s20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s32;/rC:;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;9.685,2.7393,0;9.1511,4.3903,0;7.9883,3.1025,0;-.3065,.9518,0;9.8972,3.7166,0;8.7344,2.4289,0;5.3384,3.1636,0;3.4256,2.545,0;8.1929,4.0866,0;1.3133,.9518,0;2.2648,1.2595,0;6.4992,4.4491,0;10.8491,4.0229,0;8.5265,1.4507,0;6.2899,3.4713,0;2.4741,2.2373,0;7.4507,4.7568,0;3.007,.5893,0;.5008,1.5426,0;11.1554,3.071,0;10.5428,4.9748,0;11.801,4.3292,0;7.5484,1.6586,0;9.5047,1.2429,0;8.3187,.4726,0;5.757,5.1193,0;-.2944,-.4041,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;10.0561,2.4042,0;9.2572,4.8789,0;7.5131,2.9473,0;-.7821,1.1061,0;2.103,2.5724,0;7.5553,5.2457,0;5.8616,5.6082,0;
Duplicates	CHEMBL101277_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101277_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101277_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101277_p0_t0.sdf