CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02685_p7 (2961)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey JZRBSTONIYRNRI-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 0.2326

PSA 64.94

MR 51.7249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.3163

PM7_Total_Energy_ev -2180.16694

PM7_Electronic_Energy_ev -12190.33746

PM7_Dipole_Debye 11.5027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 216.57

PM7_COSMO_Volue_cubic_ang 226.27

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.862

PM7_Global_Hardness_ev 4.431

PM7_Global_Softness_ev 0.22568269013766645

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.10775

PM7_Electrophilicity_ev 2.7237157526517715

OPENEYE_Name (2~{S})-2-azaniumyl-3-(m-tolyl)propanoate

SMILES c1cc(cc(c1)CC(C(=O)[O-])[NH3+])C

Canonical_SMILES OC(=O)[C@H](Cc1cccc(c1)C)[NH3+]

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/h11H

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)/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13/E:(12,13)/F:m/E:m/rA:26cCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s6;s7s9;s10;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s11;/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;-1,3.0104,0;-2,3.0104,0;-.134,4.5104,0;-1.866,4.5104,0;-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;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;

Duplicates DB02685_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p7.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	JZRBSTONIYRNRI-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	0.2326
PSA	64.94
MR	51.7249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.3163
PM7_Total_Energy_ev	-2180.16694
PM7_Electronic_Energy_ev	-12190.33746
PM7_Dipole_Debye	11.5027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	216.57
PM7_COSMO_Volue_cubic_ang	226.27
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.862
PM7_Global_Hardness_ev	4.431
PM7_Global_Softness_ev	0.22568269013766645
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.10775
PM7_Electrophilicity_ev	2.7237157526517715
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(m-tolyl)propanoate
SMILES	c1cc(cc(c1)CC(C(=O)[O-])[NH3+])C
Canonical_SMILES	OC(=O)[C@H](Cc1cccc(c1)C)[NH3+]
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/h11H
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)/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13/E:(12,13)/F:m/E:m/rA:26cCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s6;s7s9;s10;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s11;/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;-1,3.0104,0;-2,3.0104,0;-.134,4.5104,0;-1.866,4.5104,0;-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;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;
Duplicates	DB02685_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02685_p7.sdf