CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193173 (2535645)

Formula C₂₀H₁₈F₃NO₃

MW 377.37

InChIKey BIHZPWNIBIVLNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

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 4.47

logP 4.4968

PSA 40.46

MR 95.4225

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.51332

PM7_Total_Energy_ev -5168.20096

PM7_Electronic_Energy_ev -37346.25902

PM7_Dipole_Debye 2.95149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 372.72

PM7_COSMO_Volue_cubic_ang 432.43

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 2.7612905026151293

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

SMILES c1ccc(cc1)Cc2cn(c3c2ccc(c3C(=O)OCC(F)(F)F)OC)C

Canonical_SMILES COc1ccc2c(c1C(=O)OCC(F)(F)F)n(C)cc2Cc1ccccc1

InChI 1/C20H18F3NO3/c1-24-11-14(10-13-6-4-3-5-7-13)15-8-9-16(26-2)17(18(15)24)19(25)27-12-20(21,22)23/h3-9,11H,10,12H2,1-2H3

InChI_3D 1S/C20H18F3NO3/c1-24-11-14(10-13-6-4-3-5-7-13)15-8-9-16(26-2)17(18(15)24)19(25)27-12-20(21,22)23/h3-9,11H,10,12H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,5,6,4,7,18,8,19,11,12,9,14,10,13,15,20,25,26,27,21,22,23,24/E:(4,5)(6,7)(21,22,23)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;;d5s6;d8s9;d9s10;s7d10;s10;;;s11s12;;s19;s8s13s16;d15;s14s17;s15s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:3.9329,-4.1267,0;2.9541,-3.9216,0;4.6042,-3.3855,0;.868,-.4978,0;2.6436,-2.9655,0;4.2937,-2.4295,0;;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;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;4.0874,-4.6022,0;2.6201,-4.2936,0;5.0932,-3.4902,0;.8677,-.9978,0;2.1542,-2.863,0;4.6293,-2.0589,0;-.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;2.5272,-1.4181,0;3.4783,-1.1091,0;.502,4.7638,0;-.498,4.7638,0;

Duplicates CHEMBL5193173

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193173.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193173.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193173.sdf

Formula	C₂₀H₁₈F₃NO₃
MW	377.37
InChIKey	BIHZPWNIBIVLNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
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	4.47
logP	4.4968
PSA	40.46
MR	95.4225
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.51332
PM7_Total_Energy_ev	-5168.20096
PM7_Electronic_Energy_ev	-37346.25902
PM7_Dipole_Debye	2.95149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	372.72
PM7_COSMO_Volue_cubic_ang	432.43
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	2.7612905026151293
OPENEYE_Name	2,2,2-trifluoroethyl 3-benzyl-6-methoxy-1-methyl-indole-7-carboxylate
SMILES	c1ccc(cc1)Cc2cn(c3c2ccc(c3C(=O)OCC(F)(F)F)OC)C
Canonical_SMILES	COc1ccc2c(c1C(=O)OCC(F)(F)F)n(C)cc2Cc1ccccc1
InChI	1/C20H18F3NO3/c1-24-11-14(10-13-6-4-3-5-7-13)15-8-9-16(26-2)17(18(15)24)19(25)27-12-20(21,22)23/h3-9,11H,10,12H2,1-2H3
InChI_3D	1S/C20H18F3NO3/c1-24-11-14(10-13-6-4-3-5-7-13)15-8-9-16(26-2)17(18(15)24)19(25)27-12-20(21,22)23/h3-9,11H,10,12H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,5,6,4,7,18,8,19,11,12,9,14,10,13,15,20,25,26,27,21,22,23,24/E:(4,5)(6,7)(21,22,23)/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;;d5s6;d8s9;d9s10;s7d10;s10;;;s11s12;;s19;s8s13s16;d15;s14s17;s15s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:3.9329,-4.1267,0;2.9541,-3.9216,0;4.6042,-3.3855,0;.868,-.4978,0;2.6436,-2.9655,0;4.2937,-2.4295,0;;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,3.2638,0;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;4.0874,-4.6022,0;2.6201,-4.2936,0;5.0932,-3.4902,0;.8677,-.9978,0;2.1542,-2.863,0;4.6293,-2.0589,0;-.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;2.5272,-1.4181,0;3.4783,-1.1091,0;.502,4.7638,0;-.498,4.7638,0;
Duplicates	CHEMBL5193173
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193173.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193173.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193173.sdf