CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112357_s0 (13537)

Formula C₁₁H₁₂F₃NO₂S

MW 279.28

InChIKey HKJXTMHENVDHNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.0763

PSA 54.55

MR 63.8757

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.17377

PM7_Total_Energy_ev -3864.34122

PM7_Electronic_Energy_ev -21878.55152

PM7_Dipole_Debye 4.38405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 263.95

PM7_COSMO_Volue_cubic_ang 290.84

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 3.2377869797225185

OPENEYE_Name (3~{S})-7-methylsulfonyl-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

SMILES c1cc(cc2c1CC(NC2)C(F)(F)F)S(=O)(=O)C

Canonical_SMILES FC([C@H]1NCc2c(C1)ccc(c2)S(=O)(=O)C)(F)F

InChI 1/C11H12F3NO2S/c1-18(16,17)9-3-2-7-5-10(11(12,13)14)15-6-8(7)4-9/h2-4,10,15H,5-6H2,1H3

InChI_3D 1S/C11H12F3NO2S/c1-18(16,17)9-3-2-7-5-10(11(12,13)14)15-6-8(7)4-9/h2-4,10,15H,5-6H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:10,1,2,3,7,8,4,5,6,9,11,15,16,17,12,13,14,18/E:(12,13,14)(16,17)/CRV:18.6/rA:30cCCCCCCCCCCCNOOFFFSHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;;s9;s8s9;;;s11;s11;s11;s6s10d13d14;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s12;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-1.735,2.0038,0;5.2055,.2877,0;3.4848,1.0014,0;-1.3649,.6388,0;-.3701,2.3738,0;5.0369,1.2734,0;5.374,-.698,0;6.1912,.4562,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;-1.9837,1.57,0;-1.4863,2.4375,0;-2.1688,2.2525,0;3.9191,1.2491,0;

Duplicates CHEMBL112357_s0;CHEMBL144705;CHEMBL422479

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112357_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112357_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112357_s0.sdf

Formula	C₁₁H₁₂F₃NO₂S
MW	279.28
InChIKey	HKJXTMHENVDHNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.0763
PSA	54.55
MR	63.8757
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.17377
PM7_Total_Energy_ev	-3864.34122
PM7_Electronic_Energy_ev	-21878.55152
PM7_Dipole_Debye	4.38405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	263.95
PM7_COSMO_Volue_cubic_ang	290.84
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	3.2377869797225185
OPENEYE_Name	(3~{S})-7-methylsulfonyl-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILES	c1cc(cc2c1CC(NC2)C(F)(F)F)S(=O)(=O)C
Canonical_SMILES	FC([C@H]1NCc2c(C1)ccc(c2)S(=O)(=O)C)(F)F
InChI	1/C11H12F3NO2S/c1-18(16,17)9-3-2-7-5-10(11(12,13)14)15-6-8(7)4-9/h2-4,10,15H,5-6H2,1H3
InChI_3D	1S/C11H12F3NO2S/c1-18(16,17)9-3-2-7-5-10(11(12,13)14)15-6-8(7)4-9/h2-4,10,15H,5-6H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:10,1,2,3,7,8,4,5,6,9,11,15,16,17,12,13,14,18/E:(12,13,14)(16,17)/CRV:18.6/rA:30cCCCCCCCCCCCNOOFFFSHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;;s9;s8s9;;;s11;s11;s11;s6s10d13d14;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s12;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-1.735,2.0038,0;5.2055,.2877,0;3.4848,1.0014,0;-1.3649,.6388,0;-.3701,2.3738,0;5.0369,1.2734,0;5.374,-.698,0;6.1912,.4562,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;-1.9837,1.57,0;-1.4863,2.4375,0;-2.1688,2.2525,0;3.9191,1.2491,0;
Duplicates	CHEMBL112357_s0;CHEMBL144705;CHEMBL422479
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112357_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112357_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112357_s0.sdf