CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02148_p7 (2412)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey ISLRAQPEXPIKDJ-GRYRNAJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 0.4027

PSA 53.94

MR 55.8861

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.95556

PM7_Total_Energy_ev -2336.63431

PM7_Electronic_Energy_ev -13869.89205

PM7_Dipole_Debye 13.84442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.202

PM7_LUMO_Energy_ev -4.242

PM7_COSMO_Area_square_ang 242.65

PM7_COSMO_Volue_cubic_ang 257.8

PM7_Electron_Affinity_ev 4.242

PM7_Ionization_Energy_ev 12.202

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -8.222

PM7_Electronigativity_ev 8.222

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 8.492623618090452

OPENEYE_Name [(1~{S})-1-(benzyloxymethyl)-2-oxo-propyl]ammonium

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

Canonical_SMILES [NH3+][C@H](C(=O)C)COCc1ccccc1

InChI 1/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/p+1/fC11H16NO2/h12H/q+1

InChI_3D 1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,10,7,6,11,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;;s7s10;s11;d7;s9s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,6.0104,0;1.5,5.1444,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;1.5,6.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.067,4.8944,0;1.933,5.3944,0;1.75,4.7114,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;0,7.5104,0;

Duplicates DB02148_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	ISLRAQPEXPIKDJ-GRYRNAJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	0.4027
PSA	53.94
MR	55.8861
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.95556
PM7_Total_Energy_ev	-2336.63431
PM7_Electronic_Energy_ev	-13869.89205
PM7_Dipole_Debye	13.84442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.202
PM7_LUMO_Energy_ev	-4.242
PM7_COSMO_Area_square_ang	242.65
PM7_COSMO_Volue_cubic_ang	257.8
PM7_Electron_Affinity_ev	4.242
PM7_Ionization_Energy_ev	12.202
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-8.222
PM7_Electronigativity_ev	8.222
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	8.492623618090452
OPENEYE_Name	[(1~{S})-1-(benzyloxymethyl)-2-oxo-propyl]ammonium
SMILES	c1ccc(cc1)COCC(C(=O)C)[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)C)COCc1ccccc1
InChI	1/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/p+1/fC11H16NO2/h12H/q+1
InChI_3D	1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,10,7,6,11,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;;s7s10;s11;d7;s9s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,6.0104,0;1.5,5.1444,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;1.5,6.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.067,4.8944,0;1.933,5.3944,0;1.75,4.7114,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;0,7.5104,0;
Duplicates	DB02148_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p7.sdf