CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03386_p7 (3672)

Formula C₁₁H₁₁FN₂O₂

MW 222.22

InChIKey DEBQMEYEKKWIKC-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 -68.31661

PM7_Total_Energy_ev -2927.12123

PM7_Electronic_Energy_ev -16979.74019

PM7_Dipole_Debye 13.4235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 229.5

PM7_COSMO_Volue_cubic_ang 245.3

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.253323178313852

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-fluoro-1~{H}-indol-3-yl)propanoate

SMILES c1cc2c(c(c[nH]2)CC(C(=O)[O-])[NH3+])c(c1)F

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1c(F)ccc2)[NH3+]

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

InChI_3D 1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,3,2,10,4,6,8,11,7,5,9,16,13,12,14,15/E:(15,16)/F:m/E:m/rA:27cCCCCCCCCCCCNN+OO-FHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;1.8493,-2.5678,0;2.3844,-4.2151,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;

Duplicates DB03386_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p7.sdf

Formula	C₁₁H₁₁FN₂O₂
MW	222.22
InChIKey	DEBQMEYEKKWIKC-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	-68.31661
PM7_Total_Energy_ev	-2927.12123
PM7_Electronic_Energy_ev	-16979.74019
PM7_Dipole_Debye	13.4235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	229.5
PM7_COSMO_Volue_cubic_ang	245.3
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.253323178313852
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-fluoro-1~{H}-indol-3-yl)propanoate
SMILES	c1cc2c(c(c[nH]2)CC(C(=O)[O-])[NH3+])c(c1)F
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1c(F)ccc2)[NH3+]
InChI	1/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/f/h13H
InChI_3D	1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,3,2,10,4,6,8,11,7,5,9,16,13,12,14,15/E:(15,16)/F:m/E:m/rA:27cCCCCCCCCCCCNN+OO-FHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;1.8493,-2.5678,0;2.3844,-4.2151,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;
Duplicates	DB03386_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p7.sdf