CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193721_p7 (107032)

Formula C₉H₁₄NO₂

MW 168.22

InChIKey JAYBQRKXEFDRER-GUEXVBAUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

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 0.03

logP 0.056

PSA 68.1

MR 48.1719

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.54852

PM7_Total_Energy_ev -2064.88494

PM7_Electronic_Energy_ev -11552.62325

PM7_Dipole_Debye 12.66311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.335

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 202.94

PM7_COSMO_Volue_cubic_ang 214.23

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 12.335

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -7.997

PM7_Electronigativity_ev 7.997

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 7.371139810972799

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

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

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

InChI 1/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/p+1/fC9H14NO2/h10H/q+1

InChI_3D 1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,9,5,6,8,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s10;s11;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;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;-.5,-1,0;.5,-2,0;-1,-2.5,0;-1,-1.5,0;-.433,3.2604,0;1.25,-1.433,0;-1.5,-2,0;

Duplicates ChEBI193721_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p7.sdf

Formula	C₉H₁₄NO₂
MW	168.22
InChIKey	JAYBQRKXEFDRER-GUEXVBAUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
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	0.03
logP	0.056
PSA	68.1
MR	48.1719
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.54852
PM7_Total_Energy_ev	-2064.88494
PM7_Electronic_Energy_ev	-11552.62325
PM7_Dipole_Debye	12.66311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.335
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	202.94
PM7_COSMO_Volue_cubic_ang	214.23
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	12.335
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-7.997
PM7_Electronigativity_ev	7.997
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	7.371139810972799
OPENEYE_Name	[(1~{S},2~{R})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1C(C(C)[NH3+])O)O
Canonical_SMILES	O[C@@H]([C@@H]([NH3+])C)c1ccc(cc1)O
InChI	1/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/p+1/fC9H14NO2/h10H/q+1
InChI_3D	1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,9,5,6,8,10,11,12/E:(2,3)(4,5)/F:m/E:m/rA:26cCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s6;s8;s1;s2;s3;s4;s7;s7;s7;s8;s9;s10;s10;s11;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;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;-.5,-1,0;.5,-2,0;-1,-2.5,0;-1,-1.5,0;-.433,3.2604,0;1.25,-1.433,0;-1.5,-2,0;
Duplicates	ChEBI193721_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193721_p7.sdf