CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04061_p0 (4360)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey GUDHMDVRURNAHL-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP 1.5136

PSA 63.32

MR 53.1602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.92867

PM7_Total_Energy_ev -2303.71926

PM7_Electronic_Energy_ev -13492.48147

PM7_Dipole_Debye 1.36753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev 0.216

PM7_COSMO_Area_square_ang 220.01

PM7_COSMO_Volue_cubic_ang 234.98

PM7_Electron_Affinity_ev -0.216

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 2.1836206545568433

OPENEYE_Name (2~{R})-2-amino-2-indan-2-yl-acetic acid

SMILES c1ccc2c(c1)CC(C2)C(C(=O)O)N

Canonical_SMILES N[C@@H](C(=O)O)C1Cc2c(C1)cccc2

InChI 1/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/f/h13H

InChI_3D 1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,11,7,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:1,2,3,4,8,9,5,6,10,11,7,12,14,13/E:(1,2)(3,4)(5,6)(7,8)/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8s9;s7s10;s11;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s14;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.3293,1.3367,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.5862,.6675,0;5.2554,-.0756,0;6.2804,1.0277,0;5.1213,2.3148,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;4.2516,1.039,0;5.1009,-.5511,0;5.7445,.0284,0;5.4929,2.6494,0;

Duplicates DB04061_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p0.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	GUDHMDVRURNAHL-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	1.5136
PSA	63.32
MR	53.1602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.92867
PM7_Total_Energy_ev	-2303.71926
PM7_Electronic_Energy_ev	-13492.48147
PM7_Dipole_Debye	1.36753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	0.216
PM7_COSMO_Area_square_ang	220.01
PM7_COSMO_Volue_cubic_ang	234.98
PM7_Electron_Affinity_ev	-0.216
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	2.1836206545568433
OPENEYE_Name	(2~{R})-2-amino-2-indan-2-yl-acetic acid
SMILES	c1ccc2c(c1)CC(C2)C(C(=O)O)N
Canonical_SMILES	N[C@@H](C(=O)O)C1Cc2c(C1)cccc2
InChI	1/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,11,7,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:1,2,3,4,8,9,5,6,10,11,7,12,14,13/E:(1,2)(3,4)(5,6)(7,8)/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s8s9;s7s10;s11;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s12;s12;s14;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;5.3293,1.3367,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.5862,.6675,0;5.2554,-.0756,0;6.2804,1.0277,0;5.1213,2.3148,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;4.2516,1.039,0;5.1009,-.5511,0;5.7445,.0284,0;5.4929,2.6494,0;
Duplicates	DB04061_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04061_p0.sdf