CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34601 (11102)

Formula C₂₀H₁₇F₃N₂O₄

MW 406.36

InChIKey YMEXYIFTFLKKQK-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 5.004

PSA 80.56

MR 100.693

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.54175

PM7_Total_Energy_ev -5637.37328

PM7_Electronic_Energy_ev -40853.40173

PM7_Dipole_Debye 8.65874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 395.09

PM7_COSMO_Volue_cubic_ang 431.71

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.3409061272335574

OPENEYE_Name ethyl 2-hydroxy-1-(p-tolylcarbamoyl)-6-(trifluoromethyl)indole-3-carboxylate

SMILES c1cc(cc2c1c(c(n2C(=O)Nc3ccc(cc3)C)O)C(=O)OCC)C(F)(F)F

Canonical_SMILES CCOC(=O)c1c(O)n(c2c1ccc(c2)C(F)(F)F)C(=O)Nc1ccc(cc1)C

InChI 1/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28)/f/h24H

InChI_3D 1S/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28)

AuxInfo 1/1/N:18,17,19,3,4,2,5,6,1,7,10,11,13,8,12,9,14,15,16,20,27,28,29,22,21,25,23,24,26/E:(4,5)(7,8)(21,22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s8;s3d4;s2d7;s7d8;s5d6;d9;s9;;s10;;s18;s11;s12s14s16;s13s16;d15;d16;s14;s15s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s22;s25;/rC:.868,-.4978,0;;3.9352,5.133,0;2.2851,5.6691,0;3.6246,4.1769,0;1.9745,4.7131,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;3.2639,5.8742,0;0,1.0058,0;1.736,1.0058,0;2.6427,3.9622,0;3.2858,.5023,0;3.0028,-1.2636,0;3.0028,2.268,0;3.5729,6.8252,0;4.5989,-3.3737,0;4.2899,-2.4226,0;-.8675,1.5032,0;2.6938,1.3169,0;2.3337,3.0111,0;2.3336,-2.0067,0;3.9809,2.4759,0;4.2858,.5024,0;3.9809,-1.4715,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;.8677,-.9978,0;-.4327,-.2506,0;4.4241,5.2376,0;1.9511,6.0411,0;3.9603,3.8064,0;1.4851,4.6106,0;.868,2.0138,0;3.0974,6.9797,0;3.7274,7.3008,0;4.0484,6.6707,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;3.8143,-2.5771,0;4.7654,-2.2681,0;1.8446,2.9071,0;4.5358,.9354,0;

Duplicates ChEBI34601

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34601.sdf

Formula	C₂₀H₁₇F₃N₂O₄
MW	406.36
InChIKey	YMEXYIFTFLKKQK-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	5.004
PSA	80.56
MR	100.693
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.54175
PM7_Total_Energy_ev	-5637.37328
PM7_Electronic_Energy_ev	-40853.40173
PM7_Dipole_Debye	8.65874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	395.09
PM7_COSMO_Volue_cubic_ang	431.71
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.3409061272335574
OPENEYE_Name	ethyl 2-hydroxy-1-(p-tolylcarbamoyl)-6-(trifluoromethyl)indole-3-carboxylate
SMILES	c1cc(cc2c1c(c(n2C(=O)Nc3ccc(cc3)C)O)C(=O)OCC)C(F)(F)F
Canonical_SMILES	CCOC(=O)c1c(O)n(c2c1ccc(c2)C(F)(F)F)C(=O)Nc1ccc(cc1)C
InChI	1/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28)/f/h24H
InChI_3D	1S/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28)
AuxInfo	1/1/N:18,17,19,3,4,2,5,6,1,7,10,11,13,8,12,9,14,15,16,20,27,28,29,22,21,25,23,24,26/E:(4,5)(7,8)(21,22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s8;s3d4;s2d7;s7d8;s5d6;d9;s9;;s10;;s18;s11;s12s14s16;s13s16;d15;d16;s14;s15s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s22;s25;/rC:.868,-.4978,0;;3.9352,5.133,0;2.2851,5.6691,0;3.6246,4.1769,0;1.9745,4.7131,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;3.2639,5.8742,0;0,1.0058,0;1.736,1.0058,0;2.6427,3.9622,0;3.2858,.5023,0;3.0028,-1.2636,0;3.0028,2.268,0;3.5729,6.8252,0;4.5989,-3.3737,0;4.2899,-2.4226,0;-.8675,1.5032,0;2.6938,1.3169,0;2.3337,3.0111,0;2.3336,-2.0067,0;3.9809,2.4759,0;4.2858,.5024,0;3.9809,-1.4715,0;-1.3649,.6357,0;-.3701,2.3707,0;-1.735,2.0007,0;.8677,-.9978,0;-.4327,-.2506,0;4.4241,5.2376,0;1.9511,6.0411,0;3.9603,3.8064,0;1.4851,4.6106,0;.868,2.0138,0;3.0974,6.9797,0;3.7274,7.3008,0;4.0484,6.6707,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;3.8143,-2.5771,0;4.7654,-2.2681,0;1.8446,2.9071,0;4.5358,.9354,0;
Duplicates	ChEBI34601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34601.sdf