CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6277_p7 (2746)

Formula C₉H₁₄NO₃

MW 184.21

InChIKey YNYAYWLBAHXHLL-VUJKSCADNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -0.3239

PSA 77.33

MR 49.8569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.74949

PM7_Total_Energy_ev -2359.46195

PM7_Electronic_Energy_ev -13253.58378

PM7_Dipole_Debye 15.86282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.607

PM7_LUMO_Energy_ev -3.847

PM7_COSMO_Area_square_ang 219.51

PM7_COSMO_Volue_cubic_ang 224.03

PM7_Electron_Affinity_ev 3.847

PM7_Ionization_Energy_ev 11.607

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -7.727

PM7_Electronigativity_ev 7.727

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 7.6941403350515465

OPENEYE_Name [(2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethyl]ammonium

SMILES c1cc(c(cc1C(C[NH3+])O)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@H](C[NH3+])O

InChI 1/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/fC9H14NO3/h10H/q+1

InChI_3D 1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,1,2,3,8,4,5,9,6,10,11,12,13/F:m/rA:27cCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s8;s5;s9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s10;s11;s12;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;2.7341,.8608,0;3.896,-1.2569,0;

Duplicates ChEBI6277_p7;ChEBI89951_s0_p7;ChEBI189645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p7.sdf

Formula	C₉H₁₄NO₃
MW	184.21
InChIKey	YNYAYWLBAHXHLL-VUJKSCADNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-0.3239
PSA	77.33
MR	49.8569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.74949
PM7_Total_Energy_ev	-2359.46195
PM7_Electronic_Energy_ev	-13253.58378
PM7_Dipole_Debye	15.86282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.607
PM7_LUMO_Energy_ev	-3.847
PM7_COSMO_Area_square_ang	219.51
PM7_COSMO_Volue_cubic_ang	224.03
PM7_Electron_Affinity_ev	3.847
PM7_Ionization_Energy_ev	11.607
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-7.727
PM7_Electronigativity_ev	7.727
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	7.6941403350515465
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH3+])O)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@H](C[NH3+])O
InChI	1/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/fC9H14NO3/h10H/q+1
InChI_3D	1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,1,2,3,8,4,5,9,6,10,11,12,13/F:m/rA:27cCCCCCCCCCN+OOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s8;s5;s9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s10;s11;s12;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;2.7341,.8608,0;3.896,-1.2569,0;
Duplicates	ChEBI6277_p7;ChEBI89951_s0_p7;ChEBI189645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p7.sdf