CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03386_p0 (3671)

Formula C₁₁H₁₁FN₂O₂

MW 222.22

InChIKey DEBQMEYEKKWIKC-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 -91.8382

PM7_Total_Energy_ev -2928.1778

PM7_Electronic_Energy_ev -16975.52788

PM7_Dipole_Debye 4.67057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 232.13

PM7_COSMO_Volue_cubic_ang 255.13

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.5949096195783863

OPENEYE_Name (2~{S})-2-amino-3-(4-fluoro-1~{H}-indol-3-yl)propanoic acid

SMILES c1cc2c(c(c[nH]2)CC(C(=O)O)N)c(c1)F

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

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/h15H

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)/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:1,3,2,10,4,6,8,11,7,5,9,16,13,12,15,14/rA:27cCCCCCCCCCCCNNOOFHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;/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;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;

Duplicates DB03386_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p0.sdf

Formula	C₁₁H₁₁FN₂O₂
MW	222.22
InChIKey	DEBQMEYEKKWIKC-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	-91.8382
PM7_Total_Energy_ev	-2928.1778
PM7_Electronic_Energy_ev	-16975.52788
PM7_Dipole_Debye	4.67057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	232.13
PM7_COSMO_Volue_cubic_ang	255.13
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.5949096195783863
OPENEYE_Name	(2~{S})-2-amino-3-(4-fluoro-1~{H}-indol-3-yl)propanoic acid
SMILES	c1cc2c(c(c[nH]2)CC(C(=O)O)N)c(c1)F
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1c(F)ccc2)N
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/h15H
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)/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:1,3,2,10,4,6,8,11,7,5,9,16,13,12,15,14/rA:27cCCCCCCCCCCCNNOOFHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;/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;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;
Duplicates	DB03386_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03386_p0.sdf