CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188234_p7 (102589)

Formula C₉H₁₃NO₅S

MW 247.27

InChIKey RNPCQQLCTVIPNU-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.79

logP 0.1756

PSA 108.82

MR 58.464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.1513

PM7_Total_Energy_ev -3119.52557

PM7_Electronic_Energy_ev -19318.66905

PM7_Dipole_Debye 14.13578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 237.05

PM7_COSMO_Volue_cubic_ang 265.15

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.8153664215686276

OPENEYE_Name [3-[(1~{R})-1-hydroxy-2-(methylammonio)ethyl]phenyl] sulfate

SMILES c1cc(cc(c1)OS(=O)(=O)[O-])C(C[NH2+]C)O

Canonical_SMILES C[NH2+]C[C@@H](c1cccc(c1)OS(=O)(=O)O)O

InChI 1/C9H13NO5S/c1-10-6-9(11)7-3-2-4-8(5-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)/f/h10H

InChI_3D 1S/C9H13NO5S/c1-10-6-9(11)7-3-2-4-8(5-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,8,5,6,9,10,13,11,12,14,15,16/E:(12,13,14)/F:m/E:m/CRV:16.6/rA:29cCCCCCCCCCN+OOOO-OSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7s8;;;s9;;s6;d11d12s14s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s13;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.366,3.3944,0;-.366,5.1264,0;2.2341,.8615,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates ChEBI188234_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p7.sdf

Formula	C₉H₁₃NO₅S
MW	247.27
InChIKey	RNPCQQLCTVIPNU-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.79
logP	0.1756
PSA	108.82
MR	58.464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.1513
PM7_Total_Energy_ev	-3119.52557
PM7_Electronic_Energy_ev	-19318.66905
PM7_Dipole_Debye	14.13578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	237.05
PM7_COSMO_Volue_cubic_ang	265.15
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.8153664215686276
OPENEYE_Name	[3-[(1~{R})-1-hydroxy-2-(methylammonio)ethyl]phenyl] sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)[O-])C(C[NH2+]C)O
Canonical_SMILES	C[NH2+]C[C@@H](c1cccc(c1)OS(=O)(=O)O)O
InChI	1/C9H13NO5S/c1-10-6-9(11)7-3-2-4-8(5-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)/f/h10H
InChI_3D	1S/C9H13NO5S/c1-10-6-9(11)7-3-2-4-8(5-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,8,5,6,9,10,13,11,12,14,15,16/E:(12,13,14)/F:m/E:m/CRV:16.6/rA:29cCCCCCCCCCN+OOOO-OSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7s8;;;s9;;s6;d11d12s14s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s13;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.366,3.3944,0;-.366,5.1264,0;2.2341,.8615,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	ChEBI188234_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p7.sdf