CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15296_p7 (12368)

Formula C₁₀H₁₂FNO₃

MW 213.21

InChIKey GEBHVOHKNWLITQ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 0.23

PSA 74.17

MR 53.3019

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.17861

PM7_Total_Energy_ev -2926.88152

PM7_Electronic_Energy_ev -15551.27983

PM7_Dipole_Debye 9.46136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 234.73

PM7_COSMO_Volue_cubic_ang 247.36

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 3.063715177016831

OPENEYE_Name (2~{R})-2-azaniumyl-3-[4-(fluoromethoxy)phenyl]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])OCF

Canonical_SMILES FCOc1ccc(cc1)C[C@H](C(=O)O)[NH3+]

InChI 1/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/f/h12H

InChI_3D 1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/p+1/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,7,15,11,12,13,14/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:27cCCCCCCCCCCN+OO-OFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8;s10;d7;s7;s6s9;s9;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;-.866,3.5104,0;0,-2,0;-1,-2,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.7321,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB15296_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p7.sdf

Formula	C₁₀H₁₂FNO₃
MW	213.21
InChIKey	GEBHVOHKNWLITQ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	0.23
PSA	74.17
MR	53.3019
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.17861
PM7_Total_Energy_ev	-2926.88152
PM7_Electronic_Energy_ev	-15551.27983
PM7_Dipole_Debye	9.46136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	234.73
PM7_COSMO_Volue_cubic_ang	247.36
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	3.063715177016831
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[4-(fluoromethoxy)phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])OCF
Canonical_SMILES	FCOc1ccc(cc1)C[C@H](C(=O)O)[NH3+]
InChI	1/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/f/h12H
InChI_3D	1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/p+1/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,7,15,11,12,13,14/E:(1,2)(3,4)(13,14)/F:m/E:m/rA:27cCCCCCCCCCCN+OO-OFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s8;s10;d7;s7;s6s9;s9;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;-.866,3.5104,0;0,-2,0;-1,-2,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.7321,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.116,3.0774,0;-.616,3.9434,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB15296_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15296_p7.sdf