CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110409_s0_p0 (11253)

Formula C₁₉H₁₈F₃N₃O

MW 361.37

InChIKey XJTOLIYGPQFIEG-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.6868

PSA 56.19

MR 97.3189

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.59228

PM7_Total_Energy_ev -4827.82628

PM7_Electronic_Energy_ev -35297.47461

PM7_Dipole_Debye 6.51711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 354

PM7_COSMO_Volue_cubic_ang 406.83

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.930480726256983

OPENEYE_Name 4-methyl-~{N}-[7-(trifluoromethyl)-3,4-dihydro-2~{H}-quinoline-1-carboximidoyl]benzamide

SMILES c1cc(ccc1C(=O)NC(=N)N2c3cc(ccc3CCC2)C(F)(F)F)C

Canonical_SMILES Cc1ccc(cc1)C(=O)NC(=N)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)/f/h23-24H

InChI_3D 1S/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)

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:44nCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9;s15;s16;s10;s11;w14;s12s14s17;s13s14;d13;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s22;/rC:4.3533,5.5075,0;5.2164,4.0024,0;.8707,-.4993,0;5.2253,6.0075,0;6.0884,4.5025,0;;.8707,1.5185,0;4.3533,4.5074,0;1.7371,0,0;6.0973,5.5076,0;0,1.0089,0;1.7414,1.0089,0;3.4858,4.01,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.9647,6.005,0;-.8675,1.5063,0;1.7509,3.015,0;2.6125,1.5125,0;3.4829,3.01,0;2.6212,4.5125,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.9207,5.7581,0;5.2142,3.5024,0;.8712,-.9993,0;5.2253,6.5075,0;6.5199,4.2499,0;-.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;6.716,6.4388,0;7.2135,5.5713,0;7.3985,6.2538,0;1.7523,3.515,0;3.9152,2.7587,0;

Duplicates CHEMBL110409_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p0.sdf

Formula	C₁₉H₁₈F₃N₃O
MW	361.37
InChIKey	XJTOLIYGPQFIEG-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.6868
PSA	56.19
MR	97.3189
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.59228
PM7_Total_Energy_ev	-4827.82628
PM7_Electronic_Energy_ev	-35297.47461
PM7_Dipole_Debye	6.51711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	354
PM7_COSMO_Volue_cubic_ang	406.83
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.930480726256983
OPENEYE_Name	4-methyl-~{N}-[7-(trifluoromethyl)-3,4-dihydro-2~{H}-quinoline-1-carboximidoyl]benzamide
SMILES	c1cc(ccc1C(=O)NC(=N)N2c3cc(ccc3CCC2)C(F)(F)F)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)NC(=N)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)/f/h23-24H
InChI_3D	1S/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)
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:44nCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9;s15;s16;s10;s11;w14;s12s14s17;s13s14;d13;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s20;s22;/rC:4.3533,5.5075,0;5.2164,4.0024,0;.8707,-.4993,0;5.2253,6.0075,0;6.0884,4.5025,0;;.8707,1.5185,0;4.3533,4.5074,0;1.7371,0,0;6.0973,5.5076,0;0,1.0089,0;1.7414,1.0089,0;3.4858,4.01,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;6.9647,6.005,0;-.8675,1.5063,0;1.7509,3.015,0;2.6125,1.5125,0;3.4829,3.01,0;2.6212,4.5125,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.9207,5.7581,0;5.2142,3.5024,0;.8712,-.9993,0;5.2253,6.5075,0;6.5199,4.2499,0;-.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;6.716,6.4388,0;7.2135,5.5713,0;7.3985,6.2538,0;1.7523,3.515,0;3.9152,2.7587,0;
Duplicates	CHEMBL110409_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110409_s0_p0.sdf