CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198246 (2541166)

Formula C₁₂H₁₀F₃NO₃

MW 273.22

InChIKey FNUBXDUQZUPFOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

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 2.12

logP 2.603

PSA 51.46

MR 61.5005

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.54595

PM7_Total_Energy_ev -4077.88709

PM7_Electronic_Energy_ev -22873.41556

PM7_Dipole_Debye 5.99709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 269.13

PM7_COSMO_Volue_cubic_ang 285.81

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.746765540794586

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

SMILES c1cc(c(c2c1ccn2C)O)C(=O)OCC(F)(F)F

Canonical_SMILES O=C(c1ccc2c(c1O)n(C)cc2)OCC(F)(F)F

InChI 1/C12H10F3NO3/c1-16-5-4-7-2-3-8(10(17)9(7)16)11(18)19-6-12(13,14)15/h2-5,17H,6H2,1H3

InChI_3D 1S/C12H10F3NO3/c1-16-5-4-7-2-3-8(10(17)9(7)16)11(18)19-6-12(13,14)15/h2-5,17H,6H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,11,5,6,7,8,9,12,17,18,19,13,15,14,16/E:(13,14,15)/rA:29nCCCCCCCCCCCCNOOOFFFHHHHHHHHHH/rB:d1;;d3;s1s3;s2;d5;d6s7;s6;;;s11;s4s7s10;d9;s8;s9s11;s12;s12;s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s15;/rC:.868,-.4978,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;.868,1.5138,0;-.8675,1.5032,0;3.0028,2.268,0;-2.5995,1.4981,0;-3.467,1.9956,0;2.6938,1.3169,0;-.8705,2.5032,0;.868,2.5138,0;-1.732,1.0007,0;-3.9645,1.1281,0;-2.9696,2.8631,0;-4.3345,2.493,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-2.3508,1.9319,0;-2.8483,1.0644,0;.435,2.7638,0;

Duplicates CHEMBL5198246

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198246.sdf

Formula	C₁₂H₁₀F₃NO₃
MW	273.22
InChIKey	FNUBXDUQZUPFOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
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	2.12
logP	2.603
PSA	51.46
MR	61.5005
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.54595
PM7_Total_Energy_ev	-4077.88709
PM7_Electronic_Energy_ev	-22873.41556
PM7_Dipole_Debye	5.99709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	269.13
PM7_COSMO_Volue_cubic_ang	285.81
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.746765540794586
OPENEYE_Name	2,2,2-trifluoroethyl 7-hydroxy-1-methyl-indole-6-carboxylate
SMILES	c1cc(c(c2c1ccn2C)O)C(=O)OCC(F)(F)F
Canonical_SMILES	O=C(c1ccc2c(c1O)n(C)cc2)OCC(F)(F)F
InChI	1/C12H10F3NO3/c1-16-5-4-7-2-3-8(10(17)9(7)16)11(18)19-6-12(13,14)15/h2-5,17H,6H2,1H3
InChI_3D	1S/C12H10F3NO3/c1-16-5-4-7-2-3-8(10(17)9(7)16)11(18)19-6-12(13,14)15/h2-5,17H,6H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,11,5,6,7,8,9,12,17,18,19,13,15,14,16/E:(13,14,15)/rA:29nCCCCCCCCCCCCNOOOFFFHHHHHHHHHH/rB:d1;;d3;s1s3;s2;d5;d6s7;s6;;;s11;s4s7s10;d9;s8;s9s11;s12;s12;s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s15;/rC:.868,-.4978,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;.868,1.5138,0;-.8675,1.5032,0;3.0028,2.268,0;-2.5995,1.4981,0;-3.467,1.9956,0;2.6938,1.3169,0;-.8705,2.5032,0;.868,2.5138,0;-1.732,1.0007,0;-3.9645,1.1281,0;-2.9696,2.8631,0;-4.3345,2.493,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-2.3508,1.9319,0;-2.8483,1.0644,0;.435,2.7638,0;
Duplicates	CHEMBL5198246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198246.sdf