CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01056_s0_p7 (1232)

Formula C₁₁H₁₇N₂O

MW 193.27

InChIKey BUJAGSGYPOAWEI-FMBOCQNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 0.9453

PSA 56.74

MR 59.4588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.47674

PM7_Total_Energy_ev -2242.24339

PM7_Electronic_Energy_ev -14236.10419

PM7_Dipole_Debye 15.09789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.862

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 236.13

PM7_COSMO_Volue_cubic_ang 256.81

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 11.862

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -7.913

PM7_Electronigativity_ev 7.913

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 7.928028488224867

OPENEYE_Name [(1~{S})-2-(2,6-dimethylanilino)-1-methyl-2-oxo-ethyl]ammonium

SMILES c1cc(c(c(c1)C)NC(=O)C(C)[NH3+])C

Canonical_SMILES C[C@@H](C(=O)Nc1c(C)cccc1C)[NH3+]

InChI 1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1/fC11H17N2O/h12-13H/q+1

InChI_3D 1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,11,6,7,12,13,14/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:31cCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;s7s10;s11;s6s7;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.866,5.2604,0;-.866,5.2604,0;.134,5.2604,0;0,3.7604,0;-1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;-.866,5.7604,0;.134,5.7604,0;.134,4.7604,0;.433,4.0104,0;.634,5.2604,0;

Duplicates DB01056_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p7.sdf

Formula	C₁₁H₁₇N₂O
MW	193.27
InChIKey	BUJAGSGYPOAWEI-FMBOCQNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	0.9453
PSA	56.74
MR	59.4588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.47674
PM7_Total_Energy_ev	-2242.24339
PM7_Electronic_Energy_ev	-14236.10419
PM7_Dipole_Debye	15.09789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.862
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	236.13
PM7_COSMO_Volue_cubic_ang	256.81
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	11.862
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-7.913
PM7_Electronigativity_ev	7.913
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	7.928028488224867
OPENEYE_Name	[(1~{S})-2-(2,6-dimethylanilino)-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1cc(c(c(c1)C)NC(=O)C(C)[NH3+])C
Canonical_SMILES	C[C@@H](C(=O)Nc1c(C)cccc1C)[NH3+]
InChI	1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1/fC11H17N2O/h12-13H/q+1
InChI_3D	1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,11,6,7,12,13,14/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:31cCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;;s7s10;s11;s6s7;d7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.735,2.0001,0;2.3856,2.3732,0;-1.866,5.2604,0;-.866,5.2604,0;.134,5.2604,0;0,3.7604,0;-1.7321,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;-.866,5.7604,0;.134,5.7604,0;.134,4.7604,0;.433,4.0104,0;.634,5.2604,0;
Duplicates	DB01056_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01056_s0_p7.sdf