CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08334 (7922)

Formula C₁₄H₁₆FNO₃

MW 265.29

InChIKey NPVNUGQNVVMJJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 2.9887

PSA 58.89

MR 69.894

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.76692

PM7_Total_Energy_ev -3472.10644

PM7_Electronic_Energy_ev -21195.4156

PM7_Dipole_Debye 1.9924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 291.68

PM7_COSMO_Volue_cubic_ang 312.13

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 3.078486912673429

OPENEYE_Name [(~{E})-(3-fluoro-4-hydroxy-phenyl)methyleneamino] cyclohexanecarboxylate

SMILES c1cc(c(cc1C=NOC(=O)C2CCCCC2)F)O

Canonical_SMILES O=C(C1CCCCC1)O/N=C/c1ccc(c(c1)F)O

InChI 1/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2

InChI_3D 1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+

AuxInfo 1/0/N:9,10,11,12,13,1,2,3,7,4,14,6,5,8,19,15,17,16,18/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s9;s9;s10;s11;s8s12s13;w7;d8;s5;s8s15;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;6.527,-2.2762,0;5.5423,-2.1021,0;7.1746,-1.5142,0;5.2017,-1.1563,0;6.8341,-.5685,0;5.8459,-.3847,0;2.5995,.495,0;4.333,1.4925,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;6.9589,-2.5281,0;6.3548,-2.7456,0;5.5415,-2.6021,0;5.0496,-2.1877,0;7.6088,-1.2661,0;7.494,-1.899,0;4.7683,-1.4057,0;4.8801,-.7735,0;6.8378,-.0685,0;7.3269,-.4843,0;6.0194,.0842,0;-2.1673,1.7489,0;

Duplicates DB08334

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08334.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08334.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08334.sdf

Formula	C₁₄H₁₆FNO₃
MW	265.29
InChIKey	NPVNUGQNVVMJJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	2.9887
PSA	58.89
MR	69.894
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.76692
PM7_Total_Energy_ev	-3472.10644
PM7_Electronic_Energy_ev	-21195.4156
PM7_Dipole_Debye	1.9924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	291.68
PM7_COSMO_Volue_cubic_ang	312.13
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	3.078486912673429
OPENEYE_Name	[(~{E})-(3-fluoro-4-hydroxy-phenyl)methyleneamino] cyclohexanecarboxylate
SMILES	c1cc(c(cc1C=NOC(=O)C2CCCCC2)F)O
Canonical_SMILES	O=C(C1CCCCC1)O/N=C/c1ccc(c(c1)F)O
InChI	1/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2
InChI_3D	1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+
AuxInfo	1/0/N:9,10,11,12,13,1,2,3,7,4,14,6,5,8,19,15,17,16,18/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s9;s9;s10;s11;s8s12s13;w7;d8;s5;s8s15;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;6.527,-2.2762,0;5.5423,-2.1021,0;7.1746,-1.5142,0;5.2017,-1.1563,0;6.8341,-.5685,0;5.8459,-.3847,0;2.5995,.495,0;4.333,1.4925,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;6.9589,-2.5281,0;6.3548,-2.7456,0;5.5415,-2.6021,0;5.0496,-2.1877,0;7.6088,-1.2661,0;7.494,-1.899,0;4.7683,-1.4057,0;4.8801,-.7735,0;6.8378,-.0685,0;7.3269,-.4843,0;6.0194,.0842,0;-2.1673,1.7489,0;
Duplicates	DB08334
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08334.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08334.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08334.sdf