CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07346_p7 (6777)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey LDAFQVRTSOETPE-JTAQTCRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 0.739

PSA 47.87

MR 51.9761

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.28847

PM7_Total_Energy_ev -1919.4201

PM7_Electronic_Energy_ev -11129.39408

PM7_Dipole_Debye 18.66199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.796

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 219.8

PM7_COSMO_Volue_cubic_ang 225.42

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 11.796

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -7.8685

PM7_Electronigativity_ev 7.8685

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 7.882023201782304

OPENEYE_Name 2-(3-ethyl-4-hydroxy-phenyl)ethylammonium

SMILES c1cc(c(cc1CC[NH3+])CC)O

Canonical_SMILES CCc1cc(ccc1O)CC[NH3+]

InChI 1/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3/p+1/fC10H16NO/h11H/q+1

InChI_3D 1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3/p+1

AuxInfo 1/1/N:7,9,1,2,8,10,3,4,5,6,11,12/F:m/rA:28nCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5s7;s8;s10;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,-1.75,0;1.735,2.0001,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;0,-2.25,0;.5,-1.75,0;1.9837,1.5664,0;1.4863,2.4339,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-.433,3.2604,0;-2.5,-1.75,0;

Duplicates DB07346_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p7.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	LDAFQVRTSOETPE-JTAQTCRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	0.739
PSA	47.87
MR	51.9761
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.28847
PM7_Total_Energy_ev	-1919.4201
PM7_Electronic_Energy_ev	-11129.39408
PM7_Dipole_Debye	18.66199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.796
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	219.8
PM7_COSMO_Volue_cubic_ang	225.42
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	11.796
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-7.8685
PM7_Electronigativity_ev	7.8685
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	7.882023201782304
OPENEYE_Name	2-(3-ethyl-4-hydroxy-phenyl)ethylammonium
SMILES	c1cc(c(cc1CC[NH3+])CC)O
Canonical_SMILES	CCc1cc(ccc1O)CC[NH3+]
InChI	1/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3/p+1/fC10H16NO/h11H/q+1
InChI_3D	1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3/p+1
AuxInfo	1/1/N:7,9,1,2,8,10,3,4,5,6,11,12/F:m/rA:28nCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;s5s7;s8;s10;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,-1.75,0;1.735,2.0001,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;0,-2.25,0;.5,-1.75,0;1.9837,1.5664,0;1.4863,2.4339,0;-1,-2.25,0;-1,-1.25,0;-2,-2.25,0;-2,-1.25,0;-.433,3.2604,0;-2.5,-1.75,0;
Duplicates	DB07346_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07346_p7.sdf