CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11610_p7 (9318)

Formula C₁₀H₁₆NO₂

MW 182.24

InChIKey OXFGTKPPFSCSMA-SEDGUHEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.0073

PSA 57.07

MR 53.0732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.02149

PM7_Total_Energy_ev -2214.69419

PM7_Electronic_Energy_ev -13071.03204

PM7_Dipole_Debye 11.60564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.252

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 221.95

PM7_COSMO_Volue_cubic_ang 237.8

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 12.252

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -8.032

PM7_Electronigativity_ev 8.032

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 7.643723222748815

OPENEYE_Name [(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-methyl-ammonium

SMILES c1cc(ccc1C(C(C)[NH2+]C)O)O

Canonical_SMILES O[C@@H]([C@@H]([NH2+]C)C)c1ccc(cc1)O

InChI 1/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/p+1/fC10H16NO2/h11H/q+1

InChI_3D 1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/p+1/t7-,10-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,10,5,6,9,11,12,13/E:(3,4)(5,6)/F:m/E:m/rA:29cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s10;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-2,-2,0;0,-1,0;0,-2,0;-1,-2,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-2,-2.5,0;-2,-1.5,0;-2.5,-2,0;-.5,-1,0;.5,-2,0;-1,-1.5,0;-.433,3.2604,0;1.25,-1.433,0;-1,-2.5,0;

Duplicates DB11610_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p7.sdf

Formula	C₁₀H₁₆NO₂
MW	182.24
InChIKey	OXFGTKPPFSCSMA-SEDGUHEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.0073
PSA	57.07
MR	53.0732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.02149
PM7_Total_Energy_ev	-2214.69419
PM7_Electronic_Energy_ev	-13071.03204
PM7_Dipole_Debye	11.60564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.252
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	221.95
PM7_COSMO_Volue_cubic_ang	237.8
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	12.252
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-8.032
PM7_Electronigativity_ev	8.032
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	7.643723222748815
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-methyl-ammonium
SMILES	c1cc(ccc1C(C(C)[NH2+]C)O)O
Canonical_SMILES	O[C@@H]([C@@H]([NH2+]C)C)c1ccc(cc1)O
InChI	1/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/p+1/fC10H16NO2/h11H/q+1
InChI_3D	1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/p+1/t7-,10-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,10,5,6,9,11,12,13/E:(3,4)(5,6)/F:m/E:m/rA:29cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s10;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-2,-2,0;0,-1,0;0,-2,0;-1,-2,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-3,0;-.5,-3,0;0,-3.5,0;-2,-2.5,0;-2,-1.5,0;-2.5,-2,0;-.5,-1,0;.5,-2,0;-1,-1.5,0;-.433,3.2604,0;1.25,-1.433,0;-1,-2.5,0;
Duplicates	DB11610_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p7.sdf