CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110409_s0_p7 (11254)

Formula C₁₉H₁₉F₃N₃O

MW 362.38

InChIKey XJTOLIYGPQFIEG-QMDKBOPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.901

PSA 58.36

MR 98.2816

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.62497

PM7_Total_Energy_ev -4835.70868

PM7_Electronic_Energy_ev -35707.00102

PM7_Dipole_Debye 9.50197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.688

PM7_LUMO_Energy_ev -4.65

PM7_COSMO_Area_square_ang 354.19

PM7_COSMO_Volue_cubic_ang 406.37

PM7_Electron_Affinity_ev 4.65

PM7_Ionization_Energy_ev 12.688

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -8.669

PM7_Electronigativity_ev 8.669

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 9.349534834535953

OPENEYE_Name [[(4-methylbenzoyl)amino]-[7-(trifluoromethyl)-3,4-dihydro-2~{H}-quinolin-1-yl]methylene]ammonium

SMILES c1cc(ccc1C(=O)NC(=[NH2+])N2c3cc(ccc3CCC2)C(F)(F)F)C

Canonical_SMILES Cc1ccc(cc1)C(=O)NC(=[NH2])N1CCCc2c1cc(cc2)C(F)(F)F

InChI 1/C19H18F3N3O/c1-12-4-6-14(7-5-12)17(26)24-18(23)25-10-2-3-13-8-9-15(11-16(13)25)19(20,21)22/h4-9,11H,2-3,10H2,1H3,(H2,23,24,26)/p+1/fC19H19F3N3O/h24H,23H2/q+1

InChI_3D 1S/C19H19F3N3O/c1-12-4-6-14(7-5-12)17(26)24-18(23)25-10-2-3-13-8-9-15(11-16(13)25)19(20,21)22/h4-9,11H,2-3,10,23H2,1H3,(H,24,26)

AuxInfo 1/1/N:18,16,15,4,5,1,2,3,6,17,7,10,9,8,11,12,13,14,19,24,25,26,20,22,21,23/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+NNOFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9;s15;s16;s10;s11;d14;s12s14s17;s13s14;d13;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s22;s20;/rC:4.3555,6.2575,0;5.2186,4.7524,0;.8707,-.4993,0;5.2275,6.7575,0;6.0906,5.2525,0;;.8707,1.5185,0;4.3555,5.2574,0;1.7371,0,0;6.0995,6.2576,0;0,1.0089,0;1.7414,1.0089,0;3.488,4.76,0;2.6176,3.2625,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.9669,6.755,0;-.8675,1.5063,0;1.753,3.765,0;2.6125,1.5125,0;3.4851,3.76,0;2.6234,5.2625,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.9228,6.5081,0;5.2164,4.2524,0;.8712,-.9993,0;5.2275,7.2575,0;6.5221,4.9999,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;6.7182,7.1888,0;7.2157,6.3213,0;7.4007,7.0038,0;1.7545,4.265,0;3.9174,3.5087,0;1.3193,3.5163,0;

Duplicates CHEMBL110409_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p7.sdf

Formula	C₁₉H₁₉F₃N₃O
MW	362.38
InChIKey	XJTOLIYGPQFIEG-QMDKBOPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.901
PSA	58.36
MR	98.2816
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.62497
PM7_Total_Energy_ev	-4835.70868
PM7_Electronic_Energy_ev	-35707.00102
PM7_Dipole_Debye	9.50197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.688
PM7_LUMO_Energy_ev	-4.65
PM7_COSMO_Area_square_ang	354.19
PM7_COSMO_Volue_cubic_ang	406.37
PM7_Electron_Affinity_ev	4.65
PM7_Ionization_Energy_ev	12.688
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-8.669
PM7_Electronigativity_ev	8.669
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	9.349534834535953
OPENEYE_Name	[[(4-methylbenzoyl)amino]-[7-(trifluoromethyl)-3,4-dihydro-2~{H}-quinolin-1-yl]methylene]ammonium
SMILES	c1cc(ccc1C(=O)NC(=[NH2+])N2c3cc(ccc3CCC2)C(F)(F)F)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)NC(=[NH2])N1CCCc2c1cc(cc2)C(F)(F)F
InChI	1/C19H18F3N3O/c1-12-4-6-14(7-5-12)17(26)24-18(23)25-10-2-3-13-8-9-15(11-16(13)25)19(20,21)22/h4-9,11H,2-3,10H2,1H3,(H2,23,24,26)/p+1/fC19H19F3N3O/h24H,23H2/q+1
InChI_3D	1S/C19H19F3N3O/c1-12-4-6-14(7-5-12)17(26)24-18(23)25-10-2-3-13-8-9-15(11-16(13)25)19(20,21)22/h4-9,11H,2-3,10,23H2,1H3,(H,24,26)
AuxInfo	1/1/N:18,16,15,4,5,1,2,3,6,17,7,10,9,8,11,12,13,14,19,24,25,26,20,22,21,23/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+NNOFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9;s15;s16;s10;s11;d14;s12s14s17;s13s14;d13;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s22;s20;/rC:4.3555,6.2575,0;5.2186,4.7524,0;.8707,-.4993,0;5.2275,6.7575,0;6.0906,5.2525,0;;.8707,1.5185,0;4.3555,5.2574,0;1.7371,0,0;6.0995,6.2576,0;0,1.0089,0;1.7414,1.0089,0;3.488,4.76,0;2.6176,3.2625,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.9669,6.755,0;-.8675,1.5063,0;1.753,3.765,0;2.6125,1.5125,0;3.4851,3.76,0;2.6234,5.2625,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.9228,6.5081,0;5.2164,4.2524,0;.8712,-.9993,0;5.2275,7.2575,0;6.5221,4.9999,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;6.7182,7.1888,0;7.2157,6.3213,0;7.4007,7.0038,0;1.7545,4.265,0;3.9174,3.5087,0;1.3193,3.5163,0;
Duplicates	CHEMBL110409_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p7.sdf