CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185363 (2527143)

Formula C₁₇H₁₀F₃NO₄

MW 349.27

InChIKey XXGOQBLGTACVRT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.7416

PSA 83.3

MR 83.6662

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.06099

PM7_Total_Energy_ev -4986.7989

PM7_Electronic_Energy_ev -30864.64894

PM7_Dipole_Debye 1.80854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 335.65

PM7_COSMO_Volue_cubic_ang 362.15

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 3.59744330400782

OPENEYE_Name 7-[(~{E})-3-[4-hydroxy-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3ccc(c(c3)C(F)(F)F)O

Canonical_SMILES O=c1oc2c([nH]1)cccc2C(=O)/C=C/c1ccc(c(c1)C(F)(F)F)O

InChI 1/C17H10F3NO4/c18-17(19,20)11-8-9(5-7-14(11)23)4-6-13(22)10-2-1-3-12-15(10)25-16(24)21-12/h1-8,23H,(H,21,24)/f/h21H

InChI_3D 1S/C17H10F3NO4/c18-17(19,20)11-8-9(5-7-14(11)23)4-6-13(22)10-2-1-3-12-15(10)25-16(24)21-12/h1-8,23H,(H,21,24)/b6-4+

AuxInfo 1/1/N:1,2,4,14,3,15,5,6,7,8,9,10,16,12,11,13,17,23,24,25,18,20,22,19,21/E:(18,19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;s6;d4;d8s10;s5d9;;s7;w14;s8s15;s9;s10s13;d13;d16;s11s13;s12;s17;s17;s17;s1;s2;s3;s4;s5;s6;s14;s15;s18;s22;/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;5.1997,4.0113,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2071,6.019,0;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;2.8483,-.788,0;5.2071,6.519,0;

Duplicates CHEMBL5185363

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185363.sdf

Formula	C₁₇H₁₀F₃NO₄
MW	349.27
InChIKey	XXGOQBLGTACVRT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.7416
PSA	83.3
MR	83.6662
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.06099
PM7_Total_Energy_ev	-4986.7989
PM7_Electronic_Energy_ev	-30864.64894
PM7_Dipole_Debye	1.80854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	335.65
PM7_COSMO_Volue_cubic_ang	362.15
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	3.59744330400782
OPENEYE_Name	7-[(~{E})-3-[4-hydroxy-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3ccc(c(c3)C(F)(F)F)O
Canonical_SMILES	O=c1oc2c([nH]1)cccc2C(=O)/C=C/c1ccc(c(c1)C(F)(F)F)O
InChI	1/C17H10F3NO4/c18-17(19,20)11-8-9(5-7-14(11)23)4-6-13(22)10-2-1-3-12-15(10)25-16(24)21-12/h1-8,23H,(H,21,24)/f/h21H
InChI_3D	1S/C17H10F3NO4/c18-17(19,20)11-8-9(5-7-14(11)23)4-6-13(22)10-2-1-3-12-15(10)25-16(24)21-12/h1-8,23H,(H,21,24)/b6-4+
AuxInfo	1/1/N:1,2,4,14,3,15,5,6,7,8,9,10,16,12,11,13,17,23,24,25,18,20,22,19,21/E:(18,19,20)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;s6;d4;d8s10;s5d9;;s7;w14;s8s15;s9;s10s13;d13;d16;s11s13;s12;s17;s17;s17;s1;s2;s3;s4;s5;s6;s14;s15;s18;s22;/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;5.1997,4.0113,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2071,6.019,0;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;2.8483,-.788,0;5.2071,6.519,0;
Duplicates	CHEMBL5185363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185363.sdf