CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194404 (2537014)

Formula C₁₅H₁₆F₃NO₃

MW 315.3

InChIKey VIZSBRYUSGZWLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.4684

PSA 40.46

MR 75.7425

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.05181

PM7_Total_Energy_ev -4527.52697

PM7_Electronic_Energy_ev -29606.11774

PM7_Dipole_Debye 3.51832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 315.45

PM7_COSMO_Volue_cubic_ang 356.68

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.7115255634789253

OPENEYE_Name 2,2,2-trifluoroethyl 3-ethyl-6-methoxy-1-methyl-indole-7-carboxylate

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

Canonical_SMILES COc1ccc2c(c1C(=O)OCC(F)(F)F)n(C)cc2CC

InChI 1/C15H16F3NO3/c1-4-9-7-19(2)13-10(9)5-6-11(21-3)12(13)14(20)22-8-15(16,17)18/h5-7H,4,8H2,1-3H3

InChI_3D 1S/C15H16F3NO3/c1-4-9-7-19(2)13-10(9)5-6-11(21-3)12(13)14(20)22-8-15(16,17)18/h5-7H,4,8H2,1-3H3

AuxInfo 1/0/N:10,11,12,13,1,2,3,14,6,4,8,5,7,9,15,20,21,22,16,17,18,19/E:(16,17,18)/rA:38nCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3s4;d4s5;s2d5;s5;;;;s6s10;;s14;s3s7s11;d9;s8s12;s9s14;s15;s15;s15;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.868,-.4978,0;;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;3.3117,-2.2146,0;3.0028,2.268,0;-1.732,1.0007,0;3.0028,-1.2636,0;.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;.8677,-.9978,0;-.4327,-.2506,0;3.7858,.5023,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;.502,4.7638,0;-.498,4.7638,0;

Duplicates CHEMBL5194404

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194404.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194404.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194404.sdf

Formula	C₁₅H₁₆F₃NO₃
MW	315.3
InChIKey	VIZSBRYUSGZWLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.4684
PSA	40.46
MR	75.7425
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.05181
PM7_Total_Energy_ev	-4527.52697
PM7_Electronic_Energy_ev	-29606.11774
PM7_Dipole_Debye	3.51832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	315.45
PM7_COSMO_Volue_cubic_ang	356.68
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.7115255634789253
OPENEYE_Name	2,2,2-trifluoroethyl 3-ethyl-6-methoxy-1-methyl-indole-7-carboxylate
SMILES	c1cc(c(c2c1c(cn2C)CC)C(=O)OCC(F)(F)F)OC
Canonical_SMILES	COc1ccc2c(c1C(=O)OCC(F)(F)F)n(C)cc2CC
InChI	1/C15H16F3NO3/c1-4-9-7-19(2)13-10(9)5-6-11(21-3)12(13)14(20)22-8-15(16,17)18/h5-7H,4,8H2,1-3H3
InChI_3D	1S/C15H16F3NO3/c1-4-9-7-19(2)13-10(9)5-6-11(21-3)12(13)14(20)22-8-15(16,17)18/h5-7H,4,8H2,1-3H3
AuxInfo	1/0/N:10,11,12,13,1,2,3,14,6,4,8,5,7,9,15,20,21,22,16,17,18,19/E:(16,17,18)/rA:38nCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3s4;d4s5;s2d5;s5;;;;s6s10;;s14;s3s7s11;d9;s8s12;s9s14;s15;s15;s15;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.868,-.4978,0;;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;3.3117,-2.2146,0;3.0028,2.268,0;-1.732,1.0007,0;3.0028,-1.2636,0;.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;.8677,-.9978,0;-.4327,-.2506,0;3.7858,.5023,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;.502,4.7638,0;-.498,4.7638,0;
Duplicates	CHEMBL5194404
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194404.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194404.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194404.sdf