CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03314_p7 (3597)

Formula C₁₁H₁₁FN₂O₂

MW 222.22

InChIKey INPQIVHQSQUEAJ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.21

logP 0.5446

PSA 80.73

MR 58.5736

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.76511

PM7_Total_Energy_ev -2927.29014

PM7_Electronic_Energy_ev -16611.98497

PM7_Dipole_Debye 13.25205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 234.45

PM7_COSMO_Volue_cubic_ang 254.91

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 3.251741745138804

OPENEYE_Name (2~{S})-2-azaniumyl-3-(5-fluoro-1~{H}-indol-3-yl)propanoate

SMILES c1cc(cc2c1[nH]cc2CC(C(=O)[O-])[NH3+])F

Canonical_SMILES OC(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cc(F)cc2

InChI 1/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/f/h13H

InChI_3D 1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/p+1/t9-/m0/s1

AuxInfo 1/1/N:2,1,10,3,4,6,8,5,11,7,9,16,13,12,14,15/E:(15,16)/F:m/E:m/rA:27cCCCCCCCCCCCNN+OO-FHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.0059,-2.5748,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;

Duplicates DB03314_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p7.sdf

Formula	C₁₁H₁₁FN₂O₂
MW	222.22
InChIKey	INPQIVHQSQUEAJ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.21
logP	0.5446
PSA	80.73
MR	58.5736
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.76511
PM7_Total_Energy_ev	-2927.29014
PM7_Electronic_Energy_ev	-16611.98497
PM7_Dipole_Debye	13.25205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	234.45
PM7_COSMO_Volue_cubic_ang	254.91
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	3.251741745138804
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(5-fluoro-1~{H}-indol-3-yl)propanoate
SMILES	c1cc(cc2c1[nH]cc2CC(C(=O)[O-])[NH3+])F
Canonical_SMILES	OC(=O)[C@@H]([NH3+])Cc1c[nH]c2c1cc(F)cc2
InChI	1/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/f/h13H
InChI_3D	1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/p+1/t9-/m0/s1
AuxInfo	1/1/N:2,1,10,3,4,6,8,5,11,7,9,16,13,12,14,15/E:(15,16)/F:m/E:m/rA:27cCCCCCCCCCCCNN+OO-FHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;5.0059,-2.5748,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;
Duplicates	DB03314_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p7.sdf