CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187407 (2529317)

Formula C₁₆H₉F₂NO₄

MW 317.25

InChIKey SVXRZIMTESQUKE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

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 2.61

logP 3.001

PSA 83.3

MR 78.5802

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.96932

PM7_Total_Energy_ev -4383.76698

PM7_Electronic_Energy_ev -26194.98786

PM7_Dipole_Debye 6.84706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 311.66

PM7_COSMO_Volue_cubic_ang 333.16

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.4995

PM7_Electronigativity_ev 5.4995

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.7224000307692306

OPENEYE_Name 7-[(~{E})-3-(3,5-difluoro-4-hydroxy-phenyl)prop-2-enoyl]-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3cc(c(c(c3)F)O)F

Canonical_SMILES O=C(c1cccc2c1oc(=O)[nH]2)/C=C/c1cc(F)c(c(c1)F)O

InChI 1/C16H9F2NO4/c17-10-6-8(7-11(18)14(10)21)4-5-13(20)9-2-1-3-12-15(9)23-16(22)19-12/h1-7,21H,(H,19,22)/f/h19H

InChI_3D 1S/C16H9F2NO4/c17-10-6-8(7-11(18)14(10)21)4-5-13(20)9-2-1-3-12-15(9)23-16(22)19-12/h1-7,21H,(H,19,22)/b5-4+

AuxInfo 1/1/N:1,2,3,14,15,4,5,7,6,11,12,8,16,10,9,13,22,23,17,19,21,18,20/E:(6,7)(10,11)(17,18)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHH/rB:d1;s1;;;s2;d4s5;d3;d6s8;;s4d10;d5s10;;s7;w14;s6s15;s8s13;d13;d16;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s15;s17;s21;/rC:;0,1.0058,0;.868,-.4978,0;3.4668,4.015,0;2.6015,5.519,0;.868,1.5138,0;2.6001,4.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3365,5.5165,0;4.335,4.5113,0;3.4697,6.0254,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2047,6.0127,0;5.1996,4.0088,0;3.4712,7.0254,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.4661,3.515,0;2.1681,5.7683,0;1.301,4.2638,0;2.167,2.7638,0;2.8483,-.788,0;5.2069,6.5127,0;

Duplicates CHEMBL5187407

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187407.sdf

Formula	C₁₆H₉F₂NO₄
MW	317.25
InChIKey	SVXRZIMTESQUKE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
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	2.61
logP	3.001
PSA	83.3
MR	78.5802
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.96932
PM7_Total_Energy_ev	-4383.76698
PM7_Electronic_Energy_ev	-26194.98786
PM7_Dipole_Debye	6.84706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	311.66
PM7_COSMO_Volue_cubic_ang	333.16
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.4995
PM7_Electronigativity_ev	5.4995
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.7224000307692306
OPENEYE_Name	7-[(~{E})-3-(3,5-difluoro-4-hydroxy-phenyl)prop-2-enoyl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc(c2c(c1)[nH]c(=O)o2)C(=O)C=Cc3cc(c(c(c3)F)O)F
Canonical_SMILES	O=C(c1cccc2c1oc(=O)[nH]2)/C=C/c1cc(F)c(c(c1)F)O
InChI	1/C16H9F2NO4/c17-10-6-8(7-11(18)14(10)21)4-5-13(20)9-2-1-3-12-15(9)23-16(22)19-12/h1-7,21H,(H,19,22)/f/h19H
InChI_3D	1S/C16H9F2NO4/c17-10-6-8(7-11(18)14(10)21)4-5-13(20)9-2-1-3-12-15(9)23-16(22)19-12/h1-7,21H,(H,19,22)/b5-4+
AuxInfo	1/1/N:1,2,3,14,15,4,5,7,6,11,12,8,16,10,9,13,22,23,17,19,21,18,20/E:(6,7)(10,11)(17,18)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCNOOOOFFHHHHHHHHH/rB:d1;s1;;;s2;d4s5;d3;d6s8;;s4d10;d5s10;;s7;w14;s6s15;s8s13;d13;d16;s9s13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s15;s17;s21;/rC:;0,1.0058,0;.868,-.4978,0;3.4668,4.015,0;2.6015,5.519,0;.868,1.5138,0;2.6001,4.5138,0;1.736,-.0012,0;1.736,1.0058,0;4.3365,5.5165,0;4.335,4.5113,0;3.4697,6.0254,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6938,1.3169,0;5.2047,6.0127,0;5.1996,4.0088,0;3.4712,7.0254,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.4661,3.515,0;2.1681,5.7683,0;1.301,4.2638,0;2.167,2.7638,0;2.8483,-.788,0;5.2069,6.5127,0;
Duplicates	CHEMBL5187407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187407.sdf