CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03978_p7 (4270)

Formula C₉H₁₂NO₂

MW 166.2

InChIKey DXGAIOIQACHYRK-DQTNFYMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP -0.2559

PSA 64.94

MR 47.2101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.00017

PM7_Total_Energy_ev -2037.02671

PM7_Electronic_Energy_ev -10807.83577

PM7_Dipole_Debye 12.89378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.332

PM7_LUMO_Energy_ev -4.285

PM7_COSMO_Area_square_ang 201.92

PM7_COSMO_Volue_cubic_ang 208.35

PM7_Electron_Affinity_ev 4.285

PM7_Ionization_Energy_ev 12.332

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -8.3085

PM7_Electronigativity_ev 8.3085

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 8.57849785634398

OPENEYE_Name [(1~{S})-1-formyl-2-(4-hydroxyphenyl)ethyl]ammonium

SMILES c1cc(ccc1CC(C=O)[NH3+])O

Canonical_SMILES O=C[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/fC9H12NO2/h10H/q+1

InChI_3D 1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,7,5,9,6,10,11,12/E:(1,2)(3,4)/F:m/E:m/rA:24cCCCCCCCCCN+OOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s10;s10;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;1,-2,0;-1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,-2.433,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-.433,3.2604,0;1.5,-2,0;

Duplicates DB03978_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p7.sdf

Formula	C₉H₁₂NO₂
MW	166.2
InChIKey	DXGAIOIQACHYRK-DQTNFYMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	-0.2559
PSA	64.94
MR	47.2101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.00017
PM7_Total_Energy_ev	-2037.02671
PM7_Electronic_Energy_ev	-10807.83577
PM7_Dipole_Debye	12.89378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.332
PM7_LUMO_Energy_ev	-4.285
PM7_COSMO_Area_square_ang	201.92
PM7_COSMO_Volue_cubic_ang	208.35
PM7_Electron_Affinity_ev	4.285
PM7_Ionization_Energy_ev	12.332
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-8.3085
PM7_Electronigativity_ev	8.3085
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	8.57849785634398
OPENEYE_Name	[(1~{S})-1-formyl-2-(4-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(ccc1CC(C=O)[NH3+])O
Canonical_SMILES	O=C[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/fC9H12NO2/h10H/q+1
InChI_3D	1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,7,5,9,6,10,11,12/E:(1,2)(3,4)/F:m/E:m/rA:24cCCCCCCCCCN+OOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s10;s10;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;1,-2,0;-1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,-2.433,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;-.433,3.2604,0;1.5,-2,0;
Duplicates	DB03978_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p7.sdf