CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2549_s0_p7 (663)

Formula C₁₃H₂₂NO₃

MW 240.32

InChIKey NDAUXUAQIAJITI-UACMFACMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.2798

PSA 77.3

MR 68.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.90496

PM7_Total_Energy_ev -2960.28511

PM7_Electronic_Energy_ev -20041.45568

PM7_Dipole_Debye 8.62847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.058

PM7_LUMO_Energy_ev -3.386

PM7_COSMO_Area_square_ang 285.09

PM7_COSMO_Volue_cubic_ang 312.9

PM7_Electron_Affinity_ev 3.386

PM7_Ionization_Energy_ev 12.058

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -7.722

PM7_Electronigativity_ev 7.722

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 6.87607057195572

OPENEYE_Name ~{tert}-butyl-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]ammonium

SMILES c1cc(c(cc1C(C[NH2+]C(C)(C)C)O)CO)O

Canonical_SMILES OCc1cc(ccc1O)[C@@H](C[NH2+]C(C)(C)C)O

InChI 1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/p+1/fC13H22NO3/h14H/q+1

InChI_3D 1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:7,8,9,1,2,3,11,10,4,5,6,12,13,14,16,15,17/E:(1,2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s5;;s4s11;s7s8s9;s11s13;s6;s10;s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-5,0;1,-4,0;-1,-4,0;1.735,2.0001,0;0,-2,0;0,-1,0;0,-4,0;0,-3,0;0,3.0104,0;2.6025,2.4976,0;1,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.5,-5,0;.5,-5,0;0,-5.5,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;-1,-4.5,0;-1.5,-4,0;-1,-3.5,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,-2,0;-.5,-2,0;-.5,-1,0;-.5,-3,0;-.433,3.2604,0;2.604,2.9976,0;1.25,-1.433,0;.5,-3,0;

Duplicates ChEBI2549_s0_p7;ChEBI2550_m1_s0_p7;ChEBI2550_m3_s0_p7;ChEBI8746_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p7.sdf

Formula	C₁₃H₂₂NO₃
MW	240.32
InChIKey	NDAUXUAQIAJITI-UACMFACMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.2798
PSA	77.3
MR	68.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.90496
PM7_Total_Energy_ev	-2960.28511
PM7_Electronic_Energy_ev	-20041.45568
PM7_Dipole_Debye	8.62847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.058
PM7_LUMO_Energy_ev	-3.386
PM7_COSMO_Area_square_ang	285.09
PM7_COSMO_Volue_cubic_ang	312.9
PM7_Electron_Affinity_ev	3.386
PM7_Ionization_Energy_ev	12.058
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-7.722
PM7_Electronigativity_ev	7.722
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	6.87607057195572
OPENEYE_Name	~{tert}-butyl-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C(C)(C)C)O)CO)O
Canonical_SMILES	OCc1cc(ccc1O)[C@@H](C[NH2+]C(C)(C)C)O
InChI	1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/p+1/fC13H22NO3/h14H/q+1
InChI_3D	1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,3,11,10,4,5,6,12,13,14,16,15,17/E:(1,2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s5;;s4s11;s7s8s9;s11s13;s6;s10;s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;s16;s17;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-5,0;1,-4,0;-1,-4,0;1.735,2.0001,0;0,-2,0;0,-1,0;0,-4,0;0,-3,0;0,3.0104,0;2.6025,2.4976,0;1,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.5,-5,0;.5,-5,0;0,-5.5,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;-1,-4.5,0;-1.5,-4,0;-1,-3.5,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,-2,0;-.5,-2,0;-.5,-1,0;-.5,-3,0;-.433,3.2604,0;2.604,2.9976,0;1.25,-1.433,0;.5,-3,0;
Duplicates	ChEBI2549_s0_p7;ChEBI2550_m1_s0_p7;ChEBI2550_m3_s0_p7;ChEBI8746_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2549_s0_p7.sdf