CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196243 (2539009)

Formula C₁₈H₁₄F₃NO₃

MW 349.31

InChIKey JLXDJMUJXWEGPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.27

PSA 51.46

MR 86.9365

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.29035

PM7_Total_Energy_ev -4868.88779

PM7_Electronic_Energy_ev -32600.18141

PM7_Dipole_Debye 2.43426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 339.61

PM7_COSMO_Volue_cubic_ang 380.89

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.839344340836013

OPENEYE_Name 2,2,2-trifluoroethyl 6-hydroxy-1-methyl-3-phenyl-indole-7-carboxylate

SMILES c1ccc(cc1)c2cn(c3c2ccc(c3C(=O)OCC(F)(F)F)O)C

Canonical_SMILES O=C(c1c(O)ccc2c1n(C)cc2c1ccccc1)OCC(F)(F)F

InChI 1/C18H14F3NO3/c1-22-9-13(11-5-3-2-4-6-11)12-7-8-14(23)15(16(12)22)17(24)25-10-18(19,20)21/h2-9,23H,10H2,1H3

InChI_3D 1S/C18H14F3NO3/c1-22-9-13(11-5-3-2-4-6-11)12-7-8-14(23)15(16(12)22)17(24)25-10-18(19,20)21/h2-9,23H,10H2,1H3

AuxInfo 1/0/N:16,1,2,3,5,6,4,7,8,17,10,9,11,14,12,13,15,18,23,24,25,19,21,20,22/E:(3,4)(5,6)(19,20,21)/rA:39nCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9s10;;d9s12;s7d12;s12;;;s17;s8s13s16;d15;s14;s15s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s21;/rC:3.6239,-3.1756,0;2.6452,-2.9705,0;4.2953,-2.4344,0;.868,-.4978,0;2.3346,-2.0145,0;3.9847,-1.4784,0;;3.2858,.5023,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;3.0028,2.268,0;.002,4.7638,0;.002,5.7638,0;2.6938,1.3169,0;1.734,3.7638,0;-.8675,1.5032,0;.002,3.7638,0;-.998,5.7638,0;1.002,5.7638,0;.002,6.7638,0;3.7784,-3.6511,0;2.3111,-3.3425,0;4.7842,-2.5391,0;.8677,-.9978,0;1.8452,-1.9119,0;4.3204,-1.1078,0;-.4327,-.2506,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;.502,4.7638,0;-.498,4.7638,0;-1.2998,1.252,0;

Duplicates CHEMBL5196243

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196243.sdf

Formula	C₁₈H₁₄F₃NO₃
MW	349.31
InChIKey	JLXDJMUJXWEGPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.27
PSA	51.46
MR	86.9365
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.29035
PM7_Total_Energy_ev	-4868.88779
PM7_Electronic_Energy_ev	-32600.18141
PM7_Dipole_Debye	2.43426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	339.61
PM7_COSMO_Volue_cubic_ang	380.89
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.839344340836013
OPENEYE_Name	2,2,2-trifluoroethyl 6-hydroxy-1-methyl-3-phenyl-indole-7-carboxylate
SMILES	c1ccc(cc1)c2cn(c3c2ccc(c3C(=O)OCC(F)(F)F)O)C
Canonical_SMILES	O=C(c1c(O)ccc2c1n(C)cc2c1ccccc1)OCC(F)(F)F
InChI	1/C18H14F3NO3/c1-22-9-13(11-5-3-2-4-6-11)12-7-8-14(23)15(16(12)22)17(24)25-10-18(19,20)21/h2-9,23H,10H2,1H3
InChI_3D	1S/C18H14F3NO3/c1-22-9-13(11-5-3-2-4-6-11)12-7-8-14(23)15(16(12)22)17(24)25-10-18(19,20)21/h2-9,23H,10H2,1H3
AuxInfo	1/0/N:16,1,2,3,5,6,4,7,8,17,10,9,11,14,12,13,15,18,23,24,25,19,21,20,22/E:(3,4)(5,6)(19,20,21)/rA:39nCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;d8s9s10;;d9s12;s7d12;s12;;;s17;s8s13s16;d15;s14;s15s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s21;/rC:3.6239,-3.1756,0;2.6452,-2.9705,0;4.2953,-2.4344,0;.868,-.4978,0;2.3346,-2.0145,0;3.9847,-1.4784,0;;3.2858,.5023,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;3.0028,2.268,0;.002,4.7638,0;.002,5.7638,0;2.6938,1.3169,0;1.734,3.7638,0;-.8675,1.5032,0;.002,3.7638,0;-.998,5.7638,0;1.002,5.7638,0;.002,6.7638,0;3.7784,-3.6511,0;2.3111,-3.3425,0;4.7842,-2.5391,0;.8677,-.9978,0;1.8452,-1.9119,0;4.3204,-1.1078,0;-.4327,-.2506,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;.502,4.7638,0;-.498,4.7638,0;-1.2998,1.252,0;
Duplicates	CHEMBL5196243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196243.sdf