CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04029_p7 (4327)

Formula C₉H₁₃N₂O

MW 165.21

InChIKey OBSIQMZKFXFYLV-OIGHHDMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.0252

PSA 70.73

MR 47.8945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.35322

PM7_Total_Energy_ev -1942.33358

PM7_Electronic_Energy_ev -10983.36673

PM7_Dipole_Debye 8.59155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.053

PM7_LUMO_Energy_ev -4.064

PM7_COSMO_Area_square_ang 201.34

PM7_COSMO_Volue_cubic_ang 215.1

PM7_Electron_Affinity_ev 4.064

PM7_Ionization_Energy_ev 13.053

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -8.5585

PM7_Electronigativity_ev 8.5585

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 8.148617449104462

OPENEYE_Name [(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N)[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)N)Cc1ccccc1

InChI 1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/p+1/fC9H13N2O/h10H,11H2/q+1

InChI_3D 1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,11,10,12/E:(2,3)(4,5)/F:m/E:m/rA:25cCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;s9;d7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;0,5.0104,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-1.25,5.3094,0;-2,4.8764,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;

Duplicates DB04029_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p7.sdf

Formula	C₉H₁₃N₂O
MW	165.21
InChIKey	OBSIQMZKFXFYLV-OIGHHDMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.0252
PSA	70.73
MR	47.8945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.35322
PM7_Total_Energy_ev	-1942.33358
PM7_Electronic_Energy_ev	-10983.36673
PM7_Dipole_Debye	8.59155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.053
PM7_LUMO_Energy_ev	-4.064
PM7_COSMO_Area_square_ang	201.34
PM7_COSMO_Volue_cubic_ang	215.1
PM7_Electron_Affinity_ev	4.064
PM7_Ionization_Energy_ev	13.053
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-8.5585
PM7_Electronigativity_ev	8.5585
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	8.148617449104462
OPENEYE_Name	[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)N)Cc1ccccc1
InChI	1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/p+1/fC9H13N2O/h10H,11H2/q+1
InChI_3D	1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,11,10,12/E:(2,3)(4,5)/F:m/E:m/rA:25cCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s7;s9;d7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;0,5.0104,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-1.25,5.3094,0;-2,4.8764,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;
Duplicates	DB04029_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04029_p7.sdf