CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110587_t0 (11446)

Formula C₁₈H₁₀F₆N₂OS

MW 416.35

InChIKey QMUUMSSTFKXJRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.75698

PSA 91.69

MR 92.2852

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.23634

PM7_Total_Energy_ev -5984.18733

PM7_Electronic_Energy_ev -36892.25133

PM7_Dipole_Debye 2.1566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -1.863

PM7_COSMO_Area_square_ang 382.96

PM7_COSMO_Volue_cubic_ang 432.11

PM7_Electron_Affinity_ev 1.863

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.801

PM7_Electronigativity_ev 5.801

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 4.272676612493652

OPENEYE_Name (~{Z})-3-sulfanyl-3-[4-(trifluoromethyl)anilino]-2-[4-(trifluoromethyl)benzoyl]prop-2-enenitrile

SMILES C(#N)C(=C(Nc1ccc(cc1)C(F)(F)F)S)C(=O)c2ccc(cc2)C(F)(F)F

Canonical_SMILES N#C/C(=C(Nc1ccc(cc1)C(F)(F)F)/S)/C(=O)c1ccc(cc1)C(F)(F)F

InChI 1/C18H10F6N2OS/c19-17(20,21)11-3-1-10(2-4-11)15(27)14(9-25)16(28)26-13-7-5-12(6-8-13)18(22,23)24/h1-8,26,28H

InChI_3D 1S/C18H10F6N2OS/c19-17(20,21)11-3-1-10(2-4-11)15(27)14(9-25)16(28)26-13-7-5-12(6-8-13)18(22,23)24/h1-8,26,28H/b16-14-

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13,14,15,16,17,18,22,23,24,25,26,27,19,20,21,28/E:(1,2)(3,4)(5,6)(7,8)(19,20,21)(22,23,24)/rA:38nCCCCCCCCCCCCCCCCCCNNOFFFFFFSHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s1;s10s14;w14;s11;s12;t1;s13s16;d15;s17;s17;s17;s18;s18;s18;s16;s2;s3;s4;s5;s6;s7;s8;s9;s20;s28;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5129,0;.8646,-5.5129,0;2.5996,-4.5077,0;.8646,-4.5077,0;;0,2.0104,0;1.7321,-6.0104,0;1.7321,-4,0;.866,-1.5,0;0,-1,0;.866,-2.5,0;0,3.0104,0;1.7321,-7.0104,0;2.5981,-.5,0;1.7321,-3,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;.7321,-7.0104,0;2.7321,-7.0104,0;1.7321,-8.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-5.7635,0;.4319,-5.7635,0;3.0333,-4.259,0;.4308,-4.259,0;2.1651,-2.75,0;-.433,-2.75,0;

Duplicates CHEMBL110587_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110587_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110587_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110587_t0.sdf

Formula	C₁₈H₁₀F₆N₂OS
MW	416.35
InChIKey	QMUUMSSTFKXJRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.75698
PSA	91.69
MR	92.2852
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.23634
PM7_Total_Energy_ev	-5984.18733
PM7_Electronic_Energy_ev	-36892.25133
PM7_Dipole_Debye	2.1566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-1.863
PM7_COSMO_Area_square_ang	382.96
PM7_COSMO_Volue_cubic_ang	432.11
PM7_Electron_Affinity_ev	1.863
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.801
PM7_Electronigativity_ev	5.801
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	4.272676612493652
OPENEYE_Name	(~{Z})-3-sulfanyl-3-[4-(trifluoromethyl)anilino]-2-[4-(trifluoromethyl)benzoyl]prop-2-enenitrile
SMILES	C(#N)C(=C(Nc1ccc(cc1)C(F)(F)F)S)C(=O)c2ccc(cc2)C(F)(F)F
Canonical_SMILES	N#C/C(=C(Nc1ccc(cc1)C(F)(F)F)/S)/C(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C18H10F6N2OS/c19-17(20,21)11-3-1-10(2-4-11)15(27)14(9-25)16(28)26-13-7-5-12(6-8-13)18(22,23)24/h1-8,26,28H
InChI_3D	1S/C18H10F6N2OS/c19-17(20,21)11-3-1-10(2-4-11)15(27)14(9-25)16(28)26-13-7-5-12(6-8-13)18(22,23)24/h1-8,26,28H/b16-14-
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13,14,15,16,17,18,22,23,24,25,26,27,19,20,21,28/E:(1,2)(3,4)(5,6)(7,8)(19,20,21)(22,23,24)/rA:38nCCCCCCCCCCCCCCCCCCNNOFFFFFFSHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s2d3;s4d5;s6d7;s8d9;s1;s10s14;w14;s11;s12;t1;s13s16;d15;s17;s17;s17;s18;s18;s18;s16;s2;s3;s4;s5;s6;s7;s8;s9;s20;s28;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.5129,0;.8646,-5.5129,0;2.5996,-4.5077,0;.8646,-4.5077,0;;0,2.0104,0;1.7321,-6.0104,0;1.7321,-4,0;.866,-1.5,0;0,-1,0;.866,-2.5,0;0,3.0104,0;1.7321,-7.0104,0;2.5981,-.5,0;1.7321,-3,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;.7321,-7.0104,0;2.7321,-7.0104,0;1.7321,-8.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-5.7635,0;.4319,-5.7635,0;3.0333,-4.259,0;.4308,-4.259,0;2.1651,-2.75,0;-.433,-2.75,0;
Duplicates	CHEMBL110587_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110587_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110587_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110587_t0.sdf