CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13317 (11052)

Formula C₁₆H₁₂FNO₃

MW 285.28

InChIKey ARPYQKTVRGFPIS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.822

PSA 63.33

MR 75.7548

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.30836

PM7_Total_Energy_ev -3664.14279

PM7_Electronic_Energy_ev -22696.21972

PM7_Dipole_Debye 3.15151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 296.1

PM7_COSMO_Volue_cubic_ang 319.95

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.395618035911942

OPENEYE_Name (2~{S})-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

SMILES c1cc(ccc1c2nc3cc(ccc3o2)C(C(=O)O)C)F

Canonical_SMILES OC(=O)[C@H](c1ccc2c(c1)nc(o2)c1ccc(cc1)F)C

InChI 1/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1

AuxInfo 1/1/N:15,1,2,3,5,6,4,7,16,8,9,12,10,11,13,14,21,17,18,20,19/E:(2,3)(5,6)(19,20)/F:15,1,2,3,5,6,4,7,16,8,9,12,10,11,13,14,21,17,20,18,19/E:(2,3)(5,6)/rA:33cCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s7;s4d10;s5d6;s8;;;s9s14s15;s10d13;d14;s11s13;s14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s20;/rC:4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;.868,-.4978,0;4.2858,.5024,0;;1.736,-.0012,0;1.736,1.0058,0;6.2962,.5025,0;3.2858,.5023,0;-2.0155,-.0119,0;-2.3796,-1.3784,0;-1.5143,-.8772,0;2.6938,-.3125,0;-1.5168,.8549,0;2.6938,1.3169,0;-3.0155,-.0133,0;7.2962,.5025,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;.8677,-.9978,0;-2.6302,-.9458,0;-2.129,-1.8111,0;-2.8122,-1.6291,0;-1.2637,-1.3098,0;-3.2662,.4193,0;

Duplicates DB13317

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13317.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13317.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13317.sdf

Formula	C₁₆H₁₂FNO₃
MW	285.28
InChIKey	ARPYQKTVRGFPIS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.822
PSA	63.33
MR	75.7548
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.30836
PM7_Total_Energy_ev	-3664.14279
PM7_Electronic_Energy_ev	-22696.21972
PM7_Dipole_Debye	3.15151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	296.1
PM7_COSMO_Volue_cubic_ang	319.95
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.395618035911942
OPENEYE_Name	(2~{S})-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid
SMILES	c1cc(ccc1c2nc3cc(ccc3o2)C(C(=O)O)C)F
Canonical_SMILES	OC(=O)[C@H](c1ccc2c(c1)nc(o2)c1ccc(cc1)F)C
InChI	1/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1
AuxInfo	1/1/N:15,1,2,3,5,6,4,7,16,8,9,12,10,11,13,14,21,17,18,20,19/E:(2,3)(5,6)(19,20)/F:15,1,2,3,5,6,4,7,16,8,9,12,10,11,13,14,21,17,20,18,19/E:(2,3)(5,6)/rA:33cCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s7;s4d10;s5d6;s8;;;s9s14s15;s10d13;d14;s11s13;s14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s20;/rC:4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;.868,-.4978,0;4.2858,.5024,0;;1.736,-.0012,0;1.736,1.0058,0;6.2962,.5025,0;3.2858,.5023,0;-2.0155,-.0119,0;-2.3796,-1.3784,0;-1.5143,-.8772,0;2.6938,-.3125,0;-1.5168,.8549,0;2.6938,1.3169,0;-3.0155,-.0133,0;7.2962,.5025,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;.8677,-.9978,0;-2.6302,-.9458,0;-2.129,-1.8111,0;-2.8122,-1.6291,0;-1.2637,-1.3098,0;-3.2662,.4193,0;
Duplicates	DB13317
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13317.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13317.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13317.sdf