CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108143_s0_p0 (8706)

Formula C₁₆H₁₅ClF₃N₃O₂

MW 373.77

InChIKey DPOLCLTVYZSWIA-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.4361

PSA 77.24

MR 87.3261

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.38804

PM7_Total_Energy_ev -4981.37965

PM7_Electronic_Energy_ev -35058.52982

PM7_Dipole_Debye 3.50413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 336.95

PM7_COSMO_Volue_cubic_ang 391.08

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.233392997253825

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

SMILES c1cc2c(c(c(c(n2)C)CNC3(CCC(=O)O3)C(F)(F)F)N)c(c1)Cl

Canonical_SMILES O=C1CC[C@@](O1)(NCc1c(C)nc2c(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)/f/h21H2

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)/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:40cCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL108143_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p0.sdf

Formula	C₁₆H₁₅ClF₃N₃O₂
MW	373.77
InChIKey	DPOLCLTVYZSWIA-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.4361
PSA	77.24
MR	87.3261
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.38804
PM7_Total_Energy_ev	-4981.37965
PM7_Electronic_Energy_ev	-35058.52982
PM7_Dipole_Debye	3.50413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	336.95
PM7_COSMO_Volue_cubic_ang	391.08
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.233392997253825
OPENEYE_Name	(5~{S})-5-[(4-amino-5-chloro-2-methyl-3-quinolyl)methylamino]-5-(trifluoromethyl)tetrahydrofuran-2-one
SMILES	c1cc2c(c(c(c(n2)C)CNC3(CCC(=O)O3)C(F)(F)F)N)c(c1)Cl
Canonical_SMILES	O=C1CC[C@@](O1)(NCc1c(C)nc2c(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)/f/h21H2
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)/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:40cCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL108143_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108143_s0_p0.sdf