CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188234_p0 (102588)

Formula C₉H₁₃NO₅S

MW 247.27

InChIKey RNPCQQLCTVIPNU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 1.5927

PSA 104.24

MR 57.2063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.66162

PM7_Total_Energy_ev -3119.94454

PM7_Electronic_Energy_ev -18237.36796

PM7_Dipole_Debye 4.1255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 257.38

PM7_COSMO_Volue_cubic_ang 271.81

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.7681658817989168

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

SMILES c1cc(cc(c1)OS(=O)(=O)O)C(CNC)O

Canonical_SMILES CNC[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/h12H

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)/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:7,1,2,3,4,8,5,6,9,10,13,14,11,12,15,16/E:(13,14)/CRV:16.6/rA:29cCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7s8;;;s9;;s6;d11d12s14s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4619,-2.0063,0;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;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;2.7341,.8608,0;-2.1651,4.5104,0;

Duplicates ChEBI188234_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p0.sdf

Formula	C₉H₁₃NO₅S
MW	247.27
InChIKey	RNPCQQLCTVIPNU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	1.5927
PSA	104.24
MR	57.2063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.66162
PM7_Total_Energy_ev	-3119.94454
PM7_Electronic_Energy_ev	-18237.36796
PM7_Dipole_Debye	4.1255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	257.38
PM7_COSMO_Volue_cubic_ang	271.81
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.7681658817989168
OPENEYE_Name	[3-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)C(CNC)O
Canonical_SMILES	CNC[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/h12H
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)/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:7,1,2,3,4,8,5,6,9,10,13,14,11,12,15,16/E:(13,14)/CRV:16.6/rA:29cCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5s8;s7s8;;;s9;;s6;d11d12s14s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4619,-2.0063,0;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;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;2.7341,.8608,0;-2.1651,4.5104,0;
Duplicates	ChEBI188234_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188234_p0.sdf