CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02685_p0 (2960)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey JZRBSTONIYRNRI-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

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 -1.83

logP 1.6497

PSA 63.32

MR 50.4672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.54716

PM7_Total_Energy_ev -2181.03109

PM7_Electronic_Energy_ev -12322.38313

PM7_Dipole_Debye 2.68661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 216.91

PM7_COSMO_Volue_cubic_ang 229.84

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 9.592

PM7_Global_Hardness_ev 4.796

PM7_Global_Softness_ev 0.2085070892410342

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.199

PM7_Electrophilicity_ev 2.3294963511259383

OPENEYE_Name (2~{S})-2-amino-3-(m-tolyl)propanoic acid

SMILES c1cc(cc(c1)CC(C(=O)O)N)C

Canonical_SMILES OC(=O)[C@H](Cc1cccc(c1)C)N

InChI 1/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13/E:(12,13)/F:8,1,2,3,4,9,5,6,10,7,11,13,12/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s6;s7s9;s10;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1,4.0104,0;1.7328,-.0038,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;-2,3.1444,0;

Duplicates DB02685_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	JZRBSTONIYRNRI-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
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	-1.83
logP	1.6497
PSA	63.32
MR	50.4672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.54716
PM7_Total_Energy_ev	-2181.03109
PM7_Electronic_Energy_ev	-12322.38313
PM7_Dipole_Debye	2.68661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	216.91
PM7_COSMO_Volue_cubic_ang	229.84
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	9.592
PM7_Global_Hardness_ev	4.796
PM7_Global_Softness_ev	0.2085070892410342
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.199
PM7_Electrophilicity_ev	2.3294963511259383
OPENEYE_Name	(2~{S})-2-amino-3-(m-tolyl)propanoic acid
SMILES	c1cc(cc(c1)CC(C(=O)O)N)C
Canonical_SMILES	OC(=O)[C@H](Cc1cccc(c1)C)N
InChI	1/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13/E:(12,13)/F:8,1,2,3,4,9,5,6,10,7,11,13,12/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s6;s7s9;s10;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1,4.0104,0;1.7328,-.0038,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;-2,3.1444,0;
Duplicates	DB02685_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p0.sdf