CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190007_p7 (2532170)

Formula C₁₇H₁₇F₆N₂

MW 363.33

InChIKey SWHMZXUZOWWXOO-UODDZOISNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 5.5091

PSA 26.17

MR 83.8684

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.1864

PM7_Total_Energy_ev -5478.64479

PM7_Electronic_Energy_ev -35584.92383

PM7_Dipole_Debye 4.70938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.104

PM7_LUMO_Energy_ev -5.798

PM7_COSMO_Area_square_ang 346.2

PM7_COSMO_Volue_cubic_ang 385.84

PM7_Electron_Affinity_ev 5.798

PM7_Ionization_Energy_ev 13.104

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -9.451

PM7_Electronigativity_ev 9.451

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 12.225759786476868

OPENEYE_Name ~{N}-cyclohexyl-2,7-bis(trifluoromethyl)quinolin-1-ium-4-amine

SMILES c1cc(cc2c1c(cc([nH+]2)C(F)(F)F)NC3CCCCC3)C(F)(F)F

Canonical_SMILES FC(c1cc(NC2CCCCC2)c2c([nH+]1)cc(cc2)C(F)(F)F)(F)F

InChI 1/C17H16F6N2/c18-16(19,20)10-6-7-12-13(8-10)25-15(17(21,22)23)9-14(12)24-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,24,25)/p+1/fC17H17F6N2/h24-25H/q+1

InChI_3D 1S/C17H16F6N2/c18-16(19,20)10-6-7-12-13(8-10)25-15(17(21,22)23)9-14(12)24-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,24,25)/p+1

AuxInfo 1/1/N:10,11,12,13,14,2,1,3,4,6,15,5,7,8,9,16,17,20,21,22,23,24,25,19,18/E:(2,3)(4,5)(18,19,20)(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+NFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s4;;s10;s10;s11;s12;s13s14;s6;s9;s7d9;s8s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;s18;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.7823,-4.283,0;3.7983,-4.1048,0;5.4331,-3.5237,0;3.4616,-3.1576,0;5.0964,-2.5766,0;4.109,-2.3887,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;5.2132,-4.5367,0;4.6082,-4.7517,0;3.7955,-4.6048,0;3.3053,-4.1884,0;5.8682,-3.2774,0;5.7508,-3.9098,0;3.0272,-3.4052,0;3.1416,-2.7735,0;5.1021,-2.0766,0;5.5896,-2.4944,0;4.2844,-1.9205,0;2.1639,-1.7529,0;2.614,2.0125,0;

Duplicates CHEMBL5190007_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190007_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190007_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190007_p7.sdf

Formula	C₁₇H₁₇F₆N₂
MW	363.33
InChIKey	SWHMZXUZOWWXOO-UODDZOISNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	5.5091
PSA	26.17
MR	83.8684
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.1864
PM7_Total_Energy_ev	-5478.64479
PM7_Electronic_Energy_ev	-35584.92383
PM7_Dipole_Debye	4.70938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.104
PM7_LUMO_Energy_ev	-5.798
PM7_COSMO_Area_square_ang	346.2
PM7_COSMO_Volue_cubic_ang	385.84
PM7_Electron_Affinity_ev	5.798
PM7_Ionization_Energy_ev	13.104
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-9.451
PM7_Electronigativity_ev	9.451
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	12.225759786476868
OPENEYE_Name	~{N}-cyclohexyl-2,7-bis(trifluoromethyl)quinolin-1-ium-4-amine
SMILES	c1cc(cc2c1c(cc([nH+]2)C(F)(F)F)NC3CCCCC3)C(F)(F)F
Canonical_SMILES	FC(c1cc(NC2CCCCC2)c2c([nH+]1)cc(cc2)C(F)(F)F)(F)F
InChI	1/C17H16F6N2/c18-16(19,20)10-6-7-12-13(8-10)25-15(17(21,22)23)9-14(12)24-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,24,25)/p+1/fC17H17F6N2/h24-25H/q+1
InChI_3D	1S/C17H16F6N2/c18-16(19,20)10-6-7-12-13(8-10)25-15(17(21,22)23)9-14(12)24-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,24,25)/p+1
AuxInfo	1/1/N:10,11,12,13,14,2,1,3,4,6,15,5,7,8,9,16,17,20,21,22,23,24,25,19,18/E:(2,3)(4,5)(18,19,20)(21,22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+NFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;s4;;s10;s10;s11;s12;s13s14;s6;s9;s7d9;s8s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;s18;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.7823,-4.283,0;3.7983,-4.1048,0;5.4331,-3.5237,0;3.4616,-3.1576,0;5.0964,-2.5766,0;4.109,-2.3887,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;5.2132,-4.5367,0;4.6082,-4.7517,0;3.7955,-4.6048,0;3.3053,-4.1884,0;5.8682,-3.2774,0;5.7508,-3.9098,0;3.0272,-3.4052,0;3.1416,-2.7735,0;5.1021,-2.0766,0;5.5896,-2.4944,0;4.2844,-1.9205,0;2.1639,-1.7529,0;2.614,2.0125,0;
Duplicates	CHEMBL5190007_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190007_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190007_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190007_p7.sdf