CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48485 (14015)

Formula C₁₆H₁₀F₃NO₄S

MW 369.32

InChIKey JCMMUUBOIDYZGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.3363

PSA 73.87

MR 83.906

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.83145

PM7_Total_Energy_ev -5039.75433

PM7_Electronic_Energy_ev -31750.51111

PM7_Dipole_Debye 2.40248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 341.41

PM7_COSMO_Volue_cubic_ang 375.27

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 3.7035292973813845

OPENEYE_Name (2-phenoxy-6-quinolyl) trifluoromethanesulfonate

SMILES c1ccc(cc1)Oc2ccc3cc(ccc3n2)OS(=O)(=O)C(F)(F)F

Canonical_SMILES O=S(=O)(C(F)(F)F)Oc1ccc2c(c1)ccc(n2)Oc1ccccc1

InChI 1/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H

InChI_3D 1S/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H

AuxInfo 1/0/N:1,2,3,6,7,4,8,5,9,10,11,13,14,12,15,16,22,23,24,17,18,19,20,21,25/E:(2,3)(4,5)(17,18,19)(21,22)/CRV:25.6/rA:35nCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHH/rB:d1;s1;;;s2;d3;d5;d4;;s4s10;s5d11;d6s7;s8d10;s9;;s12d15;;;s13s15;s14;s16;s16;s16;s16d18d19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;4.3588,2.4968,0;;3.4848,1.0014,0;-1.5113,-2.8772,0;2.6125,1.5125,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;4.3535,1.4968,0;-1.5143,-.8772,0;-1.5099,-3.8772,0;-2.5113,-2.8787,0;-.5113,-2.8758,0;-1.5128,-1.8772,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;

Duplicates ChEBI48485

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48485.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48485.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48485.sdf

Formula	C₁₆H₁₀F₃NO₄S
MW	369.32
InChIKey	JCMMUUBOIDYZGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.3363
PSA	73.87
MR	83.906
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.83145
PM7_Total_Energy_ev	-5039.75433
PM7_Electronic_Energy_ev	-31750.51111
PM7_Dipole_Debye	2.40248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	341.41
PM7_COSMO_Volue_cubic_ang	375.27
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	3.7035292973813845
OPENEYE_Name	(2-phenoxy-6-quinolyl) trifluoromethanesulfonate
SMILES	c1ccc(cc1)Oc2ccc3cc(ccc3n2)OS(=O)(=O)C(F)(F)F
Canonical_SMILES	O=S(=O)(C(F)(F)F)Oc1ccc2c(c1)ccc(n2)Oc1ccccc1
InChI	1/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H
InChI_3D	1S/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H
AuxInfo	1/0/N:1,2,3,6,7,4,8,5,9,10,11,13,14,12,15,16,22,23,24,17,18,19,20,21,25/E:(2,3)(4,5)(17,18,19)(21,22)/CRV:25.6/rA:35nCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHH/rB:d1;s1;;;s2;d3;d5;d4;;s4s10;s5d11;d6s7;s8d10;s9;;s12d15;;;s13s15;s14;s16;s16;s16;s16d18d19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:4.3695,4.5071,0;3.4994,4.0143,0;5.2344,4.005,0;2.6039,-.5053,0;.8707,1.5185,0;3.494,3.0091,0;5.229,2.9998,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;4.3588,2.4968,0;;3.4848,1.0014,0;-1.5113,-2.8772,0;2.6125,1.5125,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;4.3535,1.4968,0;-1.5143,-.8772,0;-1.5099,-3.8772,0;-2.5113,-2.8787,0;-.5113,-2.8758,0;-1.5128,-1.8772,0;4.3722,5.0071,0;3.0681,4.2672,0;5.6683,4.2533,0;2.6011,-1.0053,0;.8707,2.0185,0;3.059,2.7627,0;5.6614,2.7488,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;
Duplicates	ChEBI48485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48485.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48485.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48485.sdf