CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186670 (2528535)

Formula C₁₄H₁₂F₃NO₅

MW 331.25

InChIKey ITKWWYASWLSJBL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 2.6042

PSA 77.76

MR 72.9288

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.25148

PM7_Total_Energy_ev -4941.50175

PM7_Electronic_Energy_ev -31293.87467

PM7_Dipole_Debye 1.30124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 311.22

PM7_COSMO_Volue_cubic_ang 347.81

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.127031882970743

OPENEYE_Name 6-methoxy-1-methyl-7-(2,2,2-trifluoroethoxycarbonyl)indole-3-carboxylic acid

SMILES c1cc(c(c2c1c(cn2C)C(=O)O)C(=O)OCC(F)(F)F)OC

Canonical_SMILES COc1ccc2c(c1C(=O)OCC(F)(F)F)n(C)cc2C(=O)O

InChI 1/C14H12F3NO5/c1-18-5-8(12(19)20)7-3-4-9(22-2)10(11(7)18)13(21)23-6-14(15,16)17/h3-5H,6H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C14H12F3NO5/c1-18-5-8(12(19)20)7-3-4-9(22-2)10(11(7)18)13(21)23-6-14(15,16)17/h3-5H,6H2,1-2H3,(H,19,20)

AuxInfo 1/1/N:11,12,1,2,3,13,4,5,8,6,7,9,10,14,21,22,23,15,16,18,17,19,20/E:(15,16,17)(19,20)/F:11,12,1,2,3,13,4,5,8,6,7,9,10,14,21,22,23,15,18,16,17,19,20/E:(15,16,17)/rA:35nCCCCCCCCCCCCCCNOOOOOFFFHHHHHHHHHHHH/rB:d1;;s1;d3s4;;d4s6;s2d6;s5;s6;;;;s13;s3s7s11;d9;d10;s9;s8s12;s10s13;s14;s14;s14;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s18;/rC:.868,-.4978,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;.868,3.2638,0;3.0028,2.268,0;-1.732,1.0007,0;.002,4.7638,0;.002,5.7638,0;2.6938,1.3169,0;2.3336,-2.0067,0;1.734,3.7638,0;3.9809,-1.4715,0;-.8675,1.5032,0;.002,3.7638,0;-.998,5.7638,0;1.002,5.7638,0;.002,6.7638,0;.8677,-.9978,0;-.4327,-.2506,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;.502,4.7638,0;-.498,4.7638,0;4.1354,-1.9471,0;

Duplicates CHEMBL5186670

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186670.sdf

Formula	C₁₄H₁₂F₃NO₅
MW	331.25
InChIKey	ITKWWYASWLSJBL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	2.6042
PSA	77.76
MR	72.9288
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.25148
PM7_Total_Energy_ev	-4941.50175
PM7_Electronic_Energy_ev	-31293.87467
PM7_Dipole_Debye	1.30124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	311.22
PM7_COSMO_Volue_cubic_ang	347.81
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.127031882970743
OPENEYE_Name	6-methoxy-1-methyl-7-(2,2,2-trifluoroethoxycarbonyl)indole-3-carboxylic acid
SMILES	c1cc(c(c2c1c(cn2C)C(=O)O)C(=O)OCC(F)(F)F)OC
Canonical_SMILES	COc1ccc2c(c1C(=O)OCC(F)(F)F)n(C)cc2C(=O)O
InChI	1/C14H12F3NO5/c1-18-5-8(12(19)20)7-3-4-9(22-2)10(11(7)18)13(21)23-6-14(15,16)17/h3-5H,6H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C14H12F3NO5/c1-18-5-8(12(19)20)7-3-4-9(22-2)10(11(7)18)13(21)23-6-14(15,16)17/h3-5H,6H2,1-2H3,(H,19,20)
AuxInfo	1/1/N:11,12,1,2,3,13,4,5,8,6,7,9,10,14,21,22,23,15,16,18,17,19,20/E:(15,16,17)(19,20)/F:11,12,1,2,3,13,4,5,8,6,7,9,10,14,21,22,23,15,18,16,17,19,20/E:(15,16,17)/rA:35nCCCCCCCCCCCCCCNOOOOOFFFHHHHHHHHHHHH/rB:d1;;s1;d3s4;;d4s6;s2d6;s5;s6;;;;s13;s3s7s11;d9;d10;s9;s8s12;s10s13;s14;s14;s14;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s18;/rC:.868,-.4978,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;.868,3.2638,0;3.0028,2.268,0;-1.732,1.0007,0;.002,4.7638,0;.002,5.7638,0;2.6938,1.3169,0;2.3336,-2.0067,0;1.734,3.7638,0;3.9809,-1.4715,0;-.8675,1.5032,0;.002,3.7638,0;-.998,5.7638,0;1.002,5.7638,0;.002,6.7638,0;.8677,-.9978,0;-.4327,-.2506,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;.502,4.7638,0;-.498,4.7638,0;4.1354,-1.9471,0;
Duplicates	CHEMBL5186670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186670.sdf