CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07353_p7 (6786)

Formula C₁₁H₂₀N₂O₂

MW 212.29

InChIKey VTBBVHAOBBELOH-HECCUNBJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP -1.1143

PSA 95.74

MR 61.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.9301

PM7_Total_Energy_ev -2568.2295

PM7_Electronic_Energy_ev -16492.72477

PM7_Dipole_Debye 25.64205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.175

PM7_LUMO_Energy_ev -6.88

PM7_COSMO_Area_square_ang 257.41

PM7_COSMO_Volue_cubic_ang 282.97

PM7_Electron_Affinity_ev 6.88

PM7_Ionization_Energy_ev 14.175

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -10.5275

PM7_Electronigativity_ev 10.5275

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 15.19235863605209

OPENEYE_Name [(1~{R},4~{S})-4-azaniumyl-4-hydroxy-1-[(4-hydroxyphenyl)methyl]butyl]ammonium

SMILES c1cc(ccc1CC(CCC([NH3+])O)[NH3+])O

Canonical_SMILES Oc1ccc(cc1)C[C@@H](CC[C@@H]([NH3+])O)[NH3+]

InChI 1/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/p+2/fC11H20N2O2/h12-13H/q+2

InChI_3D 1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/p+2/t9-,11+/m1/s1

AuxInfo 1/1/N:1,2,8,3,4,9,7,5,10,6,11,12,13,14,15/E:(1,2)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s8;s9;s10;s11;s6;s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,-2,0;-2,-2,0;0,-2,0;-3,-2,0;1,-2,0;-4,-2,0;0,3.0104,0;-3,-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;-1,-1.5,0;-1,-2.5,0;-2,-2.5,0;-2,-1.5,0;0,-2.5,0;-3,-1.5,0;1,-1.5,0;1,-2.5,0;-4,-2.5,0;-4,-1.5,0;-.433,3.2604,0;-2.567,-3.25,0;1.5,-2,0;-4.5,-2,0;

Duplicates DB07353_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p7.sdf

Formula	C₁₁H₂₀N₂O₂
MW	212.29
InChIKey	VTBBVHAOBBELOH-HECCUNBJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	-1.1143
PSA	95.74
MR	61.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.9301
PM7_Total_Energy_ev	-2568.2295
PM7_Electronic_Energy_ev	-16492.72477
PM7_Dipole_Debye	25.64205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.175
PM7_LUMO_Energy_ev	-6.88
PM7_COSMO_Area_square_ang	257.41
PM7_COSMO_Volue_cubic_ang	282.97
PM7_Electron_Affinity_ev	6.88
PM7_Ionization_Energy_ev	14.175
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-10.5275
PM7_Electronigativity_ev	10.5275
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	15.19235863605209
OPENEYE_Name	[(1~{R},4~{S})-4-azaniumyl-4-hydroxy-1-[(4-hydroxyphenyl)methyl]butyl]ammonium
SMILES	c1cc(ccc1CC(CCC([NH3+])O)[NH3+])O
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](CC[C@@H]([NH3+])O)[NH3+]
InChI	1/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/p+2/fC11H20N2O2/h12-13H/q+2
InChI_3D	1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/p+2/t9-,11+/m1/s1
AuxInfo	1/1/N:1,2,8,3,4,9,7,5,10,6,11,12,13,14,15/E:(1,2)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7s8;s9;s10;s11;s6;s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s15;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,-2,0;-2,-2,0;0,-2,0;-3,-2,0;1,-2,0;-4,-2,0;0,3.0104,0;-3,-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;-1,-1.5,0;-1,-2.5,0;-2,-2.5,0;-2,-1.5,0;0,-2.5,0;-3,-1.5,0;1,-1.5,0;1,-2.5,0;-4,-2.5,0;-4,-1.5,0;-.433,3.2604,0;-2.567,-3.25,0;1.5,-2,0;-4.5,-2,0;
Duplicates	DB07353_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07353_p7.sdf