CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189740 (2531858)

Formula C₂₀H₁₄F₃NO₆

MW 421.33

InChIKey RJIILQGWMCQFDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.388

PSA 98.74

MR 99.4665

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.46474

PM7_Total_Energy_ev -5999.7612

PM7_Electronic_Energy_ev -41557.67431

PM7_Dipole_Debye 2.30199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 402.24

PM7_COSMO_Volue_cubic_ang 445.57

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -5.37

PM7_Electronigativity_ev 5.37

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 3.560111111111111

OPENEYE_Name methyl 2-[7-[(~{E})-3-[4-hydroxy-3-(trifluoromethyl)phenyl]prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate

SMILES c1cc(c2c(c1)n(c(=O)o2)CC(=O)OC)C(=O)C=Cc3ccc(c(c3)C(F)(F)F)O

Canonical_SMILES COC(=O)Cn1c(=O)oc2c1cccc2C(=O)/C=C/c1ccc(c(c1)C(F)(F)F)O

InChI 1/C20H14F3NO6/c1-29-17(27)10-24-14-4-2-3-12(18(14)30-19(24)28)15(25)7-5-11-6-8-16(26)13(9-11)20(21,22)23/h2-9,26H,10H2,1H3

InChI_3D 1S/C20H14F3NO6/c1-29-17(27)10-24-14-4-2-3-12(18(14)30-19(24)28)15(25)7-5-11-6-8-16(26)13(9-11)20(21,22)23/h2-9,26H,10H2,1H3/b7-5+

AuxInfo 1/0/N:18,1,2,4,14,3,15,5,6,19,7,8,9,10,16,12,17,11,13,20,28,29,30,21,23,26,24,22,27,25/E:(21,22,23)/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;s6;d4;d8s10;s5d9;;s7;w14;s8s15;;;s17;s9;s10s13s19;d13;d16;d17;s11s13;s12;s17s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s18;s19;s19;s26;/rC:;0,1.0058,0;2.5971,5.5138,0;.868,-.4978,0;3.4677,6.0164,0;3.4646,4.0113,0;2.6001,4.5138,0;.868,1.5138,0;4.3352,4.5139,0;1.736,-.0012,0;1.736,1.0058,0;4.3411,5.519,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;3.3117,-2.2146,0;4.5988,-3.3737,0;3.0028,-1.2636,0;5.1997,4.0113,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6426,-2.9578,0;2.6938,1.3169,0;5.2071,6.019,0;4.2899,-2.4226,0;5.7023,4.8759,0;4.6972,3.1468,0;6.0643,3.5088,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1638,5.7632,0;.8677,-.9978,0;3.4662,6.5164,0;3.4639,3.5113,0;1.301,4.2638,0;2.167,2.7638,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2071,6.519,0;

Duplicates CHEMBL5189740

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189740.sdf

Formula	C₂₀H₁₄F₃NO₆
MW	421.33
InChIKey	RJIILQGWMCQFDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.388
PSA	98.74
MR	99.4665
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.46474
PM7_Total_Energy_ev	-5999.7612
PM7_Electronic_Energy_ev	-41557.67431
PM7_Dipole_Debye	2.30199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	402.24
PM7_COSMO_Volue_cubic_ang	445.57
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-5.37
PM7_Electronigativity_ev	5.37
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	3.560111111111111
OPENEYE_Name	methyl 2-[7-[(~{E})-3-[4-hydroxy-3-(trifluoromethyl)phenyl]prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILES	c1cc(c2c(c1)n(c(=O)o2)CC(=O)OC)C(=O)C=Cc3ccc(c(c3)C(F)(F)F)O
Canonical_SMILES	COC(=O)Cn1c(=O)oc2c1cccc2C(=O)/C=C/c1ccc(c(c1)C(F)(F)F)O
InChI	1/C20H14F3NO6/c1-29-17(27)10-24-14-4-2-3-12(18(14)30-19(24)28)15(25)7-5-11-6-8-16(26)13(9-11)20(21,22)23/h2-9,26H,10H2,1H3
InChI_3D	1S/C20H14F3NO6/c1-29-17(27)10-24-14-4-2-3-12(18(14)30-19(24)28)15(25)7-5-11-6-8-16(26)13(9-11)20(21,22)23/h2-9,26H,10H2,1H3/b7-5+
AuxInfo	1/0/N:18,1,2,4,14,3,15,5,6,19,7,8,9,10,16,12,17,11,13,20,28,29,30,21,23,26,24,22,27,25/E:(21,22,23)/rA:44nCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;s6;d4;d8s10;s5d9;;s7;w14;s8s15;;;s17;s9;s10s13s19;d13;d16;d17;s11s13;s12;s17s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s18;s19;s19;s26;/rC:;0,1.0058,0;2.5971,5.5138,0;.868,-.4978,0;3.4677,6.0164,0;3.4646,4.0113,0;2.6001,4.5138,0;.868,1.5138,0;4.3352,4.5139,0;1.736,-.0012,0;1.736,1.0058,0;4.3411,5.519,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;3.3117,-2.2146,0;4.5988,-3.3737,0;3.0028,-1.2636,0;5.1997,4.0113,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6426,-2.9578,0;2.6938,1.3169,0;5.2071,6.019,0;4.2899,-2.4226,0;5.7023,4.8759,0;4.6972,3.1468,0;6.0643,3.5088,0;-.4327,-.2506,0;-.4337,1.2545,0;2.1638,5.7632,0;.8677,-.9978,0;3.4662,6.5164,0;3.4639,3.5113,0;1.301,4.2638,0;2.167,2.7638,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.7533,-3.8492,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.2071,6.519,0;
Duplicates	CHEMBL5189740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189740.sdf