CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13251_s0_p7 (10980)

Formula C₈H₁₂NO₂

MW 154.19

InChIKey QHGUCRYDKWKLMG-JJYWNFEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP -0.3325

PSA 68.1

MR 43.3649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.03976

PM7_Total_Energy_ev -1914.79663

PM7_Electronic_Energy_ev -9911.28761

PM7_Dipole_Debye 13.6493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.409

PM7_LUMO_Energy_ev -3.87

PM7_COSMO_Area_square_ang 190.56

PM7_COSMO_Volue_cubic_ang 190.91

PM7_Electron_Affinity_ev 3.87

PM7_Ionization_Energy_ev 12.409

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -8.1395

PM7_Electronigativity_ev 8.1395

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 7.7586907424757

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

SMILES c1cc(ccc1C(C[NH3+])O)O

Canonical_SMILES [NH3+]C[C@H](c1ccc(cc1)O)O

InChI 1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1/fC8H12NO2/h9H/q+1

InChI_3D 1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11/E:(1,2)(3,4)/F:m/E:m/rA:23cCCCCCCCCN+OOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;s6;s8;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s11;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;0,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2,-1.25,0;2,-2.25,0;-.433,3.2604,0;-.433,-3,0;2.5,-1.75,0;

Duplicates DB13251_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p7.sdf

Formula	C₈H₁₂NO₂
MW	154.19
InChIKey	QHGUCRYDKWKLMG-JJYWNFEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	-0.3325
PSA	68.1
MR	43.3649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.03976
PM7_Total_Energy_ev	-1914.79663
PM7_Electronic_Energy_ev	-9911.28761
PM7_Dipole_Debye	13.6493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.409
PM7_LUMO_Energy_ev	-3.87
PM7_COSMO_Area_square_ang	190.56
PM7_COSMO_Volue_cubic_ang	190.91
PM7_Electron_Affinity_ev	3.87
PM7_Ionization_Energy_ev	12.409
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-8.1395
PM7_Electronigativity_ev	8.1395
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	7.7586907424757
OPENEYE_Name	[(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(ccc1C(C[NH3+])O)O
Canonical_SMILES	[NH3+]C[C@H](c1ccc(cc1)O)O
InChI	1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1/fC8H12NO2/h9H/q+1
InChI_3D	1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11/E:(1,2)(3,4)/F:m/E:m/rA:23cCCCCCCCCN+OOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;s6;s8;s1;s2;s3;s4;s7;s7;s8;s9;s9;s10;s11;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;0,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2,-1.25,0;2,-2.25,0;-.433,3.2604,0;-.433,-3,0;2.5,-1.75,0;
Duplicates	DB13251_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13251_s0_p7.sdf