CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07913_p7 (7419)

Formula C₁₁H₁₆NO

MW 178.25

InChIKey ZDTWNRLBYDWRII-MBGKGIAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 0.8187

PSA 44.71

MR 54.8011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.10585

PM7_Total_Energy_ev -2041.95276

PM7_Electronic_Energy_ev -12090.92745

PM7_Dipole_Debye 12.38468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.283

PM7_LUMO_Energy_ev -4.376

PM7_COSMO_Area_square_ang 231.13

PM7_COSMO_Volue_cubic_ang 242.56

PM7_Electron_Affinity_ev 4.376

PM7_Ionization_Energy_ev 12.283

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -8.3295

PM7_Electronigativity_ev 8.3295

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 8.774575724041988

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

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

Canonical_SMILES [NH3+][C@H](C(=O)C)CCc1ccccc1

InChI 1/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/p+1/fC11H16NO/h12H/q+1

InChI_3D 1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/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/E:(3,4)(5,6)/F:m/E:m/rA:29cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s7s10;s11;d7;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;1,5.0104,0;1.5,4.1444,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;1.5,5.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.933,4.3944,0;1.067,3.8944,0;1.75,3.7114,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;0,5.5104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;

Duplicates DB07913_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p7.sdf

Formula	C₁₁H₁₆NO
MW	178.25
InChIKey	ZDTWNRLBYDWRII-MBGKGIAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	0.8187
PSA	44.71
MR	54.8011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.10585
PM7_Total_Energy_ev	-2041.95276
PM7_Electronic_Energy_ev	-12090.92745
PM7_Dipole_Debye	12.38468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.283
PM7_LUMO_Energy_ev	-4.376
PM7_COSMO_Area_square_ang	231.13
PM7_COSMO_Volue_cubic_ang	242.56
PM7_Electron_Affinity_ev	4.376
PM7_Ionization_Energy_ev	12.283
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-8.3295
PM7_Electronigativity_ev	8.3295
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	8.774575724041988
OPENEYE_Name	[(1~{S})-2-oxo-1-(2-phenylethyl)propyl]ammonium
SMILES	c1ccc(cc1)CCC(C(=O)C)[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)C)CCc1ccccc1
InChI	1/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/p+1/fC11H16NO/h12H/q+1
InChI_3D	1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/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/E:(3,4)(5,6)/F:m/E:m/rA:29cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s7s10;s11;d7;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;1,5.0104,0;1.5,4.1444,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;1.5,5.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.933,4.3944,0;1.067,3.8944,0;1.75,3.7114,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;0,5.5104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;
Duplicates	DB07913_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07913_p7.sdf