CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32635 (10362)

Formula C₈H₉NO₅S

MW 231.22

InChIKey IGTYILLPRJOVFY-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 1.9804

PSA 101.08

MR 52.9755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.46334

PM7_Total_Energy_ev -2943.7106

PM7_Electronic_Energy_ev -15616.73739

PM7_Dipole_Debye 6.50414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 234.79

PM7_COSMO_Volue_cubic_ang 238.67

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.6752102412460474

OPENEYE_Name (4-acetamidophenyl) hydrogen sulfate

SMILES c1cc(ccc1NC(=O)C)OS(=O)(=O)O

Canonical_SMILES CC(=O)Nc1ccc(cc1)OS(=O)(=O)O

InChI 1/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/f/h9,11H

InChI_3D 1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,9,10,11,12,13,14,15/E:(2,3)(4,5)(11,12,13)/F:8,1,2,3,4,7,5,6,9,10,13,11,12,14,15/E:(2,3)(4,5)(12,13)/CRV:15.6/rA:24nCCCCCCCCNOOOOOSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;;;;s6;d11d12s13s14;s1;s2;s3;s4;s8;s8;s8;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;0,-1.75,0;-.866,-3.25,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.433,-2,0;-2.1651,4.5104,0;

Duplicates ChEBI32635

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32635.sdf

Formula	C₈H₉NO₅S
MW	231.22
InChIKey	IGTYILLPRJOVFY-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	1.9804
PSA	101.08
MR	52.9755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.46334
PM7_Total_Energy_ev	-2943.7106
PM7_Electronic_Energy_ev	-15616.73739
PM7_Dipole_Debye	6.50414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	234.79
PM7_COSMO_Volue_cubic_ang	238.67
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.6752102412460474
OPENEYE_Name	(4-acetamidophenyl) hydrogen sulfate
SMILES	c1cc(ccc1NC(=O)C)OS(=O)(=O)O
Canonical_SMILES	CC(=O)Nc1ccc(cc1)OS(=O)(=O)O
InChI	1/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/f/h9,11H
InChI_3D	1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,9,10,11,12,13,14,15/E:(2,3)(4,5)(11,12,13)/F:8,1,2,3,4,7,5,6,9,10,13,11,12,14,15/E:(2,3)(4,5)(12,13)/CRV:15.6/rA:24nCCCCCCCCNOOOOOSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;d7;;;;s6;d11d12s13s14;s1;s2;s3;s4;s8;s8;s8;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;0,-1.75,0;-.866,-3.25,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;.433,-2,0;-2.1651,4.5104,0;
Duplicates	ChEBI32635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32635.sdf