CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186295_s0_p0 (100839)

Formula C₁₃H₂₁NO₆S

MW 319.37

InChIKey FPMLHYFHLRTRMB-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 2.2537

PSA 124.47

MR 77.7931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.47043

PM7_Total_Energy_ev -4015.13387

PM7_Electronic_Energy_ev -27966.4547

PM7_Dipole_Debye 8.35706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 326.92

PM7_COSMO_Volue_cubic_ang 364.18

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.939755328596803

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

SMILES c1cc(c(cc1C(CNC(C)(C)C)O)CO)OS(=O)(=O)O

Canonical_SMILES OCc1cc(ccc1OS(=O)(=O)O)[C@H](CNC(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/h17H

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)/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:7,8,9,1,2,3,11,10,4,5,12,6,13,14,17,18,19,15,16,20,21/E:(1,2,3)(18,19)/CRV:21.6/rA:42cCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;1.634,-3.116,0;1.735,2.0001,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2,-1.75,0;-1.366,3.3944,0;-.366,5.1264,0;2.6025,2.4976,0;0,-2.75,0;-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;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.616,-2.549,0;3.116,-1.683,0;3.799,-1.866,0;1.384,-2.683,0;1.884,-3.549,0;1.201,-3.366,0;1.4863,2.4339,0;1.9837,1.5664,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2.25,-1.317,0;2.604,2.9976,0;-.433,-3,0;-2.1651,4.5104,0;

Duplicates ChEBI186295_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p0.sdf

Formula	C₁₃H₂₁NO₆S
MW	319.37
InChIKey	FPMLHYFHLRTRMB-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	2.2537
PSA	124.47
MR	77.7931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.47043
PM7_Total_Energy_ev	-4015.13387
PM7_Electronic_Energy_ev	-27966.4547
PM7_Dipole_Debye	8.35706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	326.92
PM7_COSMO_Volue_cubic_ang	364.18
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.939755328596803
OPENEYE_Name	[4-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1C(CNC(C)(C)C)O)CO)OS(=O)(=O)O
Canonical_SMILES	OCc1cc(ccc1OS(=O)(=O)O)[C@H](CNC(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/h17H
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)/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:7,8,9,1,2,3,11,10,4,5,12,6,13,14,17,18,19,15,16,20,21/E:(1,2,3)(18,19)/CRV:21.6/rA:42cCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3,-3.4821,0;3.366,-2.116,0;1.634,-3.116,0;1.735,2.0001,0;1,-1.75,0;0,-1.75,0;2.5,-2.616,0;2,-1.75,0;-1.366,3.3944,0;-.366,5.1264,0;2.6025,2.4976,0;0,-2.75,0;-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;2.567,-3.7321,0;3.433,-3.2321,0;3.25,-3.9151,0;3.616,-2.549,0;3.116,-1.683,0;3.799,-1.866,0;1.384,-2.683,0;1.884,-3.549,0;1.201,-3.366,0;1.4863,2.4339,0;1.9837,1.5664,0;1,-1.25,0;1,-2.25,0;-.5,-1.75,0;2.25,-1.317,0;2.604,2.9976,0;-.433,-3,0;-2.1651,4.5104,0;
Duplicates	ChEBI186295_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186295_s0_p0.sdf