CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03314_p0 (3596)

Formula C₁₁H₁₁FN₂O₂

MW 222.22

InChIKey INPQIVHQSQUEAJ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP 1.9617

PSA 79.11

MR 57.3159

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.9632

PM7_Total_Energy_ev -2928.13563

PM7_Electronic_Energy_ev -16889.48701

PM7_Dipole_Debye 5.74606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 232.26

PM7_COSMO_Volue_cubic_ang 257.57

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 2.668851724766185

OPENEYE_Name (2~{S})-2-amino-3-(5-fluoro-1~{H}-indol-3-yl)propanoic acid

SMILES c1cc(cc2c1[nH]cc2CC(C(=O)O)N)F

Canonical_SMILES N[C@H](C(=O)O)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/h15H

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)/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:2,1,10,3,4,6,8,5,11,7,9,16,13,12,15,14/rA:27cCCCCCCCCCCCNNOOFHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;/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;;2.3607,-2.5236,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;2.1527,-3.5018,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;3.2861,-3.5373,0;1.6772,-3.6562,0;

Duplicates DB03314_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p0.sdf

Formula	C₁₁H₁₁FN₂O₂
MW	222.22
InChIKey	INPQIVHQSQUEAJ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	1.9617
PSA	79.11
MR	57.3159
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.9632
PM7_Total_Energy_ev	-2928.13563
PM7_Electronic_Energy_ev	-16889.48701
PM7_Dipole_Debye	5.74606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	232.26
PM7_COSMO_Volue_cubic_ang	257.57
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	2.668851724766185
OPENEYE_Name	(2~{S})-2-amino-3-(5-fluoro-1~{H}-indol-3-yl)propanoic acid
SMILES	c1cc(cc2c1[nH]cc2CC(C(=O)O)N)F
Canonical_SMILES	N[C@H](C(=O)O)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/h15H
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)/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:2,1,10,3,4,6,8,5,11,7,9,16,13,12,15,14/rA:27cCCCCCCCCCCCNNOOFHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;/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;;2.3607,-2.5236,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;2.1527,-3.5018,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;3.2861,-3.5373,0;1.6772,-3.6562,0;
Duplicates	DB03314_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03314_p0.sdf