CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191382 (2533700)

Formula C₁₉H₁₃F₂NO₆

MW 389.31

InChIKey BAWRNNKAOJAWCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 43

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 2.34

logP 2.6474

PSA 98.74

MR 94.3805

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.39067

PM7_Total_Energy_ev -5396.73018

PM7_Electronic_Energy_ev -36486.28933

PM7_Dipole_Debye 6.32168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -1.426

PM7_COSMO_Area_square_ang 378.29

PM7_COSMO_Volue_cubic_ang 416.35

PM7_Electron_Affinity_ev 1.426

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.687827286869944

OPENEYE_Name methyl 2-[7-[(~{E})-3-(3,5-difluoro-4-hydroxy-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=Cc3cc(c(c(c3)F)O)F

Canonical_SMILES COC(=O)Cn1c(=O)oc2c1cccc2C(=O)/C=C/c1cc(F)c(c(c1)F)O

InChI 1/C19H13F2NO6/c1-27-16(24)9-22-14-4-2-3-11(18(14)28-19(22)26)15(23)6-5-10-7-12(20)17(25)13(21)8-10/h2-8,25H,9H2,1H3

InChI_3D 1S/C19H13F2NO6/c1-27-16(24)9-22-14-4-2-3-11(18(14)28-19(22)26)15(23)6-5-10-7-12(20)17(25)13(21)8-10/h2-8,25H,9H2,1H3/b6-5+

AuxInfo 1/0/N:18,1,2,3,14,15,4,5,19,7,6,11,12,8,16,17,10,9,13,27,28,20,22,23,25,21,26,24/E:(7,8)(12,13)(20,21)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOFFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;d3;d6s8;;s4d10;d5s10;;s7;w14;s6s15;;;s17;s8s13s19;d13;d16;d17;s9s13;s10;s17s18;s11;s12;s1;s2;s3;s4;s5;s14;s15;s18;s18;s18;s19;s19;s25;/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;3.3117,-2.2146,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6426,-2.9578,0;2.6938,1.3169,0;5.2047,6.0127,0;4.2899,-2.4226,0;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;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;5.2069,6.5127,0;

Duplicates CHEMBL5191382

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191382.sdf

Formula	C₁₉H₁₃F₂NO₆
MW	389.31
InChIKey	BAWRNNKAOJAWCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	43
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	2.34
logP	2.6474
PSA	98.74
MR	94.3805
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.39067
PM7_Total_Energy_ev	-5396.73018
PM7_Electronic_Energy_ev	-36486.28933
PM7_Dipole_Debye	6.32168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-1.426
PM7_COSMO_Area_square_ang	378.29
PM7_COSMO_Volue_cubic_ang	416.35
PM7_Electron_Affinity_ev	1.426
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.687827286869944
OPENEYE_Name	methyl 2-[7-[(~{E})-3-(3,5-difluoro-4-hydroxy-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=Cc3cc(c(c(c3)F)O)F
Canonical_SMILES	COC(=O)Cn1c(=O)oc2c1cccc2C(=O)/C=C/c1cc(F)c(c(c1)F)O
InChI	1/C19H13F2NO6/c1-27-16(24)9-22-14-4-2-3-11(18(14)28-19(22)26)15(23)6-5-10-7-12(20)17(25)13(21)8-10/h2-8,25H,9H2,1H3
InChI_3D	1S/C19H13F2NO6/c1-27-16(24)9-22-14-4-2-3-11(18(14)28-19(22)26)15(23)6-5-10-7-12(20)17(25)13(21)8-10/h2-8,25H,9H2,1H3/b6-5+
AuxInfo	1/0/N:18,1,2,3,14,15,4,5,19,7,6,11,12,8,16,17,10,9,13,27,28,20,22,23,25,21,26,24/E:(7,8)(12,13)(20,21)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOFFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;d3;d6s8;;s4d10;d5s10;;s7;w14;s6s15;;;s17;s8s13s19;d13;d16;d17;s9s13;s10;s17s18;s11;s12;s1;s2;s3;s4;s5;s14;s15;s18;s18;s18;s19;s19;s25;/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;3.3117,-2.2146,0;4.5988,-3.3737,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2858,.5024,0;.002,3.0138,0;2.6426,-2.9578,0;2.6938,1.3169,0;5.2047,6.0127,0;4.2899,-2.4226,0;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;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;5.2069,6.5127,0;
Duplicates	CHEMBL5191382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191382.sdf