CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186295_s0_p7 (100840)

Formula C₁₃H₂₁NO₆S

MW 319.37

InChIKey FPMLHYFHLRTRMB-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP 0.8366

PSA 129.05

MR 79.0508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.21784

PM7_Total_Energy_ev -4013.78547

PM7_Electronic_Energy_ev -28313.65155

PM7_Dipole_Debye 35.37531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 322.65

PM7_COSMO_Volue_cubic_ang 367.27

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 3.593675910125142

OPENEYE_Name [4-[(1~{R})-2-(~{tert}-butylammonio)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenyl] sulfate

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

Canonical_SMILES OCc1cc(ccc1OS(=O)(=O)O)[C@H](C[NH2+]C(C)(C)C)O

InChI 1/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)/f/h14H

InChI_3D 1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,11,10,4,5,12,6,13,14,17,18,15,16,19,20,21/E:(1,2,3)(17,18,19)/F:m/E:m/CRV:21.6/rA:42cCCCCCCCCCCCCCN+OOOOO-OSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s5;;s4s11;s7s8s9;s11s13;;;s10;s12;;s6;d15d16s19s20;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s17;s18;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;-1.366,3.3944,0;-.366,5.1264,0;2.6025,2.4976,0;1,-1,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-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;2.604,2.9976,0;1.25,-1.433,0;.5,-3,0;

Duplicates ChEBI186295_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p7.sdf

Formula	C₁₃H₂₁NO₆S
MW	319.37
InChIKey	FPMLHYFHLRTRMB-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	0.8366
PSA	129.05
MR	79.0508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.21784
PM7_Total_Energy_ev	-4013.78547
PM7_Electronic_Energy_ev	-28313.65155
PM7_Dipole_Debye	35.37531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	322.65
PM7_COSMO_Volue_cubic_ang	367.27
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	3.593675910125142
OPENEYE_Name	[4-[(1~{R})-2-(~{tert}-butylammonio)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenyl] sulfate
SMILES	c1cc(c(cc1C(C[NH2+]C(C)(C)C)O)CO)OS(=O)(=O)[O-]
Canonical_SMILES	OCc1cc(ccc1OS(=O)(=O)O)[C@H](C[NH2+]C(C)(C)C)O
InChI	1/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)/f/h14H
InChI_3D	1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,11,10,4,5,12,6,13,14,17,18,15,16,19,20,21/E:(1,2,3)(17,18,19)/F:m/E:m/CRV:21.6/rA:42cCCCCCCCCCCCCCN+OOOOO-OSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s5;;s4s11;s7s8s9;s11s13;;;s10;s12;;s6;d15d16s19s20;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s17;s18;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;-1.366,3.3944,0;-.366,5.1264,0;2.6025,2.4976,0;1,-1,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-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;2.604,2.9976,0;1.25,-1.433,0;.5,-3,0;
Duplicates	ChEBI186295_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p7.sdf