CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02960_p0 (3240)

Formula C₁₁H₁₇N₂O₂

MW 209.27

InChIKey IHQRRZIPLZXOKB-PDVVNNFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.14

logP 0.3837

PSA 76.97

MR 59.3336

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.20573

PM7_Total_Energy_ev -2537.14055

PM7_Electronic_Energy_ev -14803.34471

PM7_Dipole_Debye 25.21781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.791

PM7_LUMO_Energy_ev -4.239

PM7_COSMO_Area_square_ang 262.57

PM7_COSMO_Volue_cubic_ang 266.73

PM7_Electron_Affinity_ev 4.239

PM7_Ionization_Energy_ev 11.791

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -8.015

PM7_Electronigativity_ev 8.015

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 8.506385725635592

OPENEYE_Name [4-[(2-carboxyethylamino)methyl]phenyl]methylammonium

SMILES c1cc(ccc1CNCCC(=O)O)C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)CNCCC(=O)O

InChI 1/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1/fC11H17N2O2/h12,14H/q+1

InChI_3D 1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1

AuxInfo 1/1/N:3,4,1,2,10,11,9,8,6,5,7,13,12,14,15/E:(1,2)(3,4)(14,15)/F:3,4,1,2,10,11,9,8,6,5,7,13,12,15,14/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s10;s8s11;s9;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-3.5,0;0,-1,0;0,3.0104,0;1.7321,-3,0;.866,-2.5,0;0,-2,0;-1,3.0104,0;2.5981,-4.5,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,3.5104,0;.5,3.0104,0;1.4821,-3.433,0;1.9821,-2.567,0;.616,-2.933,0;1.116,-2.067,0;-.433,-2.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;3.8971,-3.25,0;

Duplicates DB02960_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p0.sdf

Formula	C₁₁H₁₇N₂O₂
MW	209.27
InChIKey	IHQRRZIPLZXOKB-PDVVNNFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.14
logP	0.3837
PSA	76.97
MR	59.3336
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.20573
PM7_Total_Energy_ev	-2537.14055
PM7_Electronic_Energy_ev	-14803.34471
PM7_Dipole_Debye	25.21781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.791
PM7_LUMO_Energy_ev	-4.239
PM7_COSMO_Area_square_ang	262.57
PM7_COSMO_Volue_cubic_ang	266.73
PM7_Electron_Affinity_ev	4.239
PM7_Ionization_Energy_ev	11.791
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-8.015
PM7_Electronigativity_ev	8.015
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	8.506385725635592
OPENEYE_Name	[4-[(2-carboxyethylamino)methyl]phenyl]methylammonium
SMILES	c1cc(ccc1CNCCC(=O)O)C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)CNCCC(=O)O
InChI	1/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1/fC11H17N2O2/h12,14H/q+1
InChI_3D	1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1
AuxInfo	1/1/N:3,4,1,2,10,11,9,8,6,5,7,13,12,14,15/E:(1,2)(3,4)(14,15)/F:3,4,1,2,10,11,9,8,6,5,7,13,12,15,14/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s10;s8s11;s9;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5981,-3.5,0;0,-1,0;0,3.0104,0;1.7321,-3,0;.866,-2.5,0;0,-2,0;-1,3.0104,0;2.5981,-4.5,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;0,3.5104,0;.5,3.0104,0;1.4821,-3.433,0;1.9821,-2.567,0;.616,-2.933,0;1.116,-2.067,0;-.433,-2.25,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;3.8971,-3.25,0;
Duplicates	DB02960_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02960_p0.sdf