CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191304 (2533608)

Formula C₁₃H₁₂F₃NO₃

MW 287.24

InChIKey KTPIJPGMALQQDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

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 2.41

logP 2.9114

PSA 51.46

MR 66.4665

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.61487

PM7_Total_Energy_ev -4228.1553

PM7_Electronic_Energy_ev -25521.51328

PM7_Dipole_Debye 2.49808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 279.63

PM7_COSMO_Volue_cubic_ang 308.44

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.7516297365119198

OPENEYE_Name 2,2,2-trifluoroethyl 6-hydroxy-1,5-dimethyl-indole-7-carboxylate

SMILES c1cn(c2c1cc(c(c2C(=O)OCC(F)(F)F)O)C)C

Canonical_SMILES O=C(c1c(O)c(C)cc2c1n(C)cc2)OCC(F)(F)F

InChI 1/C13H12F3NO3/c1-7-5-8-3-4-17(2)10(8)9(11(7)18)12(19)20-6-13(14,15)16/h3-5,18H,6H2,1-2H3

InChI_3D 1S/C13H12F3NO3/c1-7-5-8-3-4-17(2)10(8)9(11(7)18)12(19)20-6-13(14,15)16/h3-5,18H,6H2,1-2H3

AuxInfo 1/0/N:10,11,1,3,2,12,6,4,5,7,8,9,13,18,19,20,14,16,15,17/E:(14,15,16)/rA:32nCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHH/rB:;d1;s1d2;;s2;s4d5;s5d6;s5;s6;;;s12;s3s7s11;d9;s8;s9s12;s13;s13;s13;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s16;/rC:2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;-1.5143,-.8772,0;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;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;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 CHEMBL5191304

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191304.sdf

Formula	C₁₃H₁₂F₃NO₃
MW	287.24
InChIKey	KTPIJPGMALQQDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
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	2.41
logP	2.9114
PSA	51.46
MR	66.4665
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.61487
PM7_Total_Energy_ev	-4228.1553
PM7_Electronic_Energy_ev	-25521.51328
PM7_Dipole_Debye	2.49808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	279.63
PM7_COSMO_Volue_cubic_ang	308.44
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.7516297365119198
OPENEYE_Name	2,2,2-trifluoroethyl 6-hydroxy-1,5-dimethyl-indole-7-carboxylate
SMILES	c1cn(c2c1cc(c(c2C(=O)OCC(F)(F)F)O)C)C
Canonical_SMILES	O=C(c1c(O)c(C)cc2c1n(C)cc2)OCC(F)(F)F
InChI	1/C13H12F3NO3/c1-7-5-8-3-4-17(2)10(8)9(11(7)18)12(19)20-6-13(14,15)16/h3-5,18H,6H2,1-2H3
InChI_3D	1S/C13H12F3NO3/c1-7-5-8-3-4-17(2)10(8)9(11(7)18)12(19)20-6-13(14,15)16/h3-5,18H,6H2,1-2H3
AuxInfo	1/0/N:10,11,1,3,2,12,6,4,5,7,8,9,13,18,19,20,14,16,15,17/E:(14,15,16)/rA:32nCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHH/rB:;d1;s1d2;;s2;s4d5;s5d6;s5;s6;;;s12;s3s7s11;d9;s8;s9s12;s13;s13;s13;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s16;/rC:2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;-1.5143,-.8772,0;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;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;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	CHEMBL5191304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191304.sdf