CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08841_p7 (8477)

Formula C₈H₁₂NO

MW 138.19

InChIKey DZGWFCGJZKJUFP-XQEPWGGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

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 0.45

logP 0.1766

PSA 47.87

MR 42.2031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.45534

PM7_Total_Energy_ev -1619.34789

PM7_Electronic_Energy_ev -8199.97156

PM7_Dipole_Debye 17.06148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.082

PM7_LUMO_Energy_ev -4.009

PM7_COSMO_Area_square_ang 184.44

PM7_COSMO_Volue_cubic_ang 181.68

PM7_Electron_Affinity_ev 4.009

PM7_Ionization_Energy_ev 12.082

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -8.0455

PM7_Electronigativity_ev 8.0455

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 8.018093676452372

OPENEYE_Name 2-(4-hydroxyphenyl)ethylammonium

SMILES c1cc(ccc1CC[NH3+])O

Canonical_SMILES [NH3+]CCc1ccc(cc1)O

InChI 1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1/fC8H12NO/h9H/q+1

InChI_3D 1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10/E:(1,2)(3,4)/F:m/E:m/rA:22nCCCCCCCCN+OHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-2.25,0;.5,-1.75,0;-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 DB08841_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p7.sdf

Formula	C₈H₁₂NO
MW	138.19
InChIKey	DZGWFCGJZKJUFP-XQEPWGGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
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	0.45
logP	0.1766
PSA	47.87
MR	42.2031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.45534
PM7_Total_Energy_ev	-1619.34789
PM7_Electronic_Energy_ev	-8199.97156
PM7_Dipole_Debye	17.06148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.082
PM7_LUMO_Energy_ev	-4.009
PM7_COSMO_Area_square_ang	184.44
PM7_COSMO_Volue_cubic_ang	181.68
PM7_Electron_Affinity_ev	4.009
PM7_Ionization_Energy_ev	12.082
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-8.0455
PM7_Electronigativity_ev	8.0455
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	8.018093676452372
OPENEYE_Name	2-(4-hydroxyphenyl)ethylammonium
SMILES	c1cc(ccc1CC[NH3+])O
Canonical_SMILES	[NH3+]CCc1ccc(cc1)O
InChI	1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1/fC8H12NO/h9H/q+1
InChI_3D	1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10/E:(1,2)(3,4)/F:m/E:m/rA:22nCCCCCCCCN+OHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-1,-1.75,0;-2,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-2.25,0;.5,-1.75,0;-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	DB08841_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08841_p7.sdf