CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108143_s0_p7 (8707)

Formula C₁₆H₁₆ClF₃N₃O₂

MW 374.77

InChIKey DPOLCLTVYZSWIA-ABYNYNRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.8552

PSA 78.49

MR 88.2208

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.52632

PM7_Total_Energy_ev -4988.63958

PM7_Electronic_Energy_ev -35482.22657

PM7_Dipole_Debye 13.36342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.971

PM7_LUMO_Energy_ev -5.259

PM7_COSMO_Area_square_ang 338.45

PM7_COSMO_Volue_cubic_ang 394.84

PM7_Electron_Affinity_ev 5.259

PM7_Ionization_Energy_ev 12.971

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -9.115

PM7_Electronigativity_ev 9.115

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 10.773239756224067

OPENEYE_Name (5~{S})-5-[(4-amino-5-chloro-2-methyl-quinolin-1-ium-3-yl)methylamino]-5-(trifluoromethyl)tetrahydrofuran-2-one

SMILES c1cc2c(c(c(c([nH+]2)C)CNC3(CCC(=O)O3)C(F)(F)F)N)c(c1)Cl

Canonical_SMILES O=C1CC[C@@](O1)(NCc1c(C)[nH+]c2c(c1N)c(Cl)ccc2)C(F)(F)F

InChI 1/C16H15ClF3N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23)/p+1/fC16H16ClF3N3O2/h23H,21H2/q+1

InChI_3D 1S/C16H15ClF3N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23)/p+1/t15-/m0/s1

AuxInfo 1/1/N:14,1,3,2,11,12,15,9,5,8,6,10,4,7,13,16,25,22,23,24,18,19,17,20,21/E:(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+NNOOFFFClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;;s10;s11;s12;s9;s5;s13;s6d9;s7;s13s15;d10;s10s13;s16;s16;s16;s8;s1;s2;s3;s11;s11;s12;s12;s14;s14;s14;s15;s15;s18;s18;s19;s17;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;4.5274,-4.2419,0;3.7875,-3.5693,0;4.2015,-2.6574,0;5.1971,-2.767,0;4.3535,1.4968,0;4.3437,-.5122,0;6.9386,-2.595,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.2069,-1.017,0;4.4151,-5.2355,0;5.3991,-3.751,0;7.0369,-3.5902,0;6.8403,-1.5998,0;7.9338,-2.4967,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;3.3561,-3.3165,0;3.4913,-3.9721,0;4.3083,-2.1689,0;3.727,-2.4997,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0299,-1.7577,0;2.1639,-1.7529,0;5.6413,-.7694,0;2.614,2.0125,0;

Duplicates CHEMBL108143_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p7.sdf

Formula	C₁₆H₁₆ClF₃N₃O₂
MW	374.77
InChIKey	DPOLCLTVYZSWIA-ABYNYNRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.8552
PSA	78.49
MR	88.2208
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.52632
PM7_Total_Energy_ev	-4988.63958
PM7_Electronic_Energy_ev	-35482.22657
PM7_Dipole_Debye	13.36342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.971
PM7_LUMO_Energy_ev	-5.259
PM7_COSMO_Area_square_ang	338.45
PM7_COSMO_Volue_cubic_ang	394.84
PM7_Electron_Affinity_ev	5.259
PM7_Ionization_Energy_ev	12.971
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-9.115
PM7_Electronigativity_ev	9.115
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	10.773239756224067
OPENEYE_Name	(5~{S})-5-[(4-amino-5-chloro-2-methyl-quinolin-1-ium-3-yl)methylamino]-5-(trifluoromethyl)tetrahydrofuran-2-one
SMILES	c1cc2c(c(c(c([nH+]2)C)CNC3(CCC(=O)O3)C(F)(F)F)N)c(c1)Cl
Canonical_SMILES	O=C1CC[C@@](O1)(NCc1c(C)[nH+]c2c(c1N)c(Cl)ccc2)C(F)(F)F
InChI	1/C16H15ClF3N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23)/p+1/fC16H16ClF3N3O2/h23H,21H2/q+1
InChI_3D	1S/C16H15ClF3N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23)/p+1/t15-/m0/s1
AuxInfo	1/1/N:14,1,3,2,11,12,15,9,5,8,6,10,4,7,13,16,25,22,23,24,18,19,17,20,21/E:(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+NNOOFFFClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;;s10;s11;s12;s9;s5;s13;s6d9;s7;s13s15;d10;s10s13;s16;s16;s16;s8;s1;s2;s3;s11;s11;s12;s12;s14;s14;s14;s15;s15;s18;s18;s19;s17;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;4.5274,-4.2419,0;3.7875,-3.5693,0;4.2015,-2.6574,0;5.1971,-2.767,0;4.3535,1.4968,0;4.3437,-.5122,0;6.9386,-2.595,0;2.6125,1.5125,0;2.5983,-1.5053,0;5.2069,-1.017,0;4.4151,-5.2355,0;5.3991,-3.751,0;7.0369,-3.5902,0;6.8403,-1.5998,0;7.9338,-2.4967,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;3.3561,-3.3165,0;3.4913,-3.9721,0;4.3083,-2.1689,0;3.727,-2.4997,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0299,-1.7577,0;2.1639,-1.7529,0;5.6413,-.7694,0;2.614,2.0125,0;
Duplicates	CHEMBL108143_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p7.sdf