CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193845 (107170)

Formula C₁₀H₁₀O₅S

MW 242.25

InChIKey RBTXVWDXJJLSAD-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.5512

PSA 89.05

MR 58.5678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.04673

PM7_Total_Energy_ev -3015.85062

PM7_Electronic_Energy_ev -16258.06493

PM7_Dipole_Debye 2.71988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 255.97

PM7_COSMO_Volue_cubic_ang 261.81

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -5.3205

PM7_Electronigativity_ev 5.3205

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 3.251892044801838

OPENEYE_Name [4-[(~{E})-3-oxobut-1-enyl]phenyl] hydrogen sulfate

SMILES c1cc(ccc1C=CC(=O)C)OS(=O)(=O)O

Canonical_SMILES CC(=O)/C=C/c1ccc(cc1)OS(=O)(=O)O

InChI 1/C10H10O5S/c1-8(11)2-3-9-4-6-10(7-5-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H10O5S/c1-8(11)2-3-9-4-6-10(7-5-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/b3-2+

AuxInfo 1/1/N:10,8,7,1,2,3,4,9,5,6,11,12,13,14,15,16/E:(4,5)(6,7)(12,13,14)/F:10,8,7,1,2,3,4,9,5,6,11,14,12,13,15,16/E:(4,5)(6,7)(13,14)/CRV:16.6/rA:26nCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;d9;;;;s6;d12d13s14s15;s1;s2;s3;s4;s7;s8;s10;s10;s10;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,-3,0;-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;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;-2.1651,4.5104,0;

Duplicates ChEBI193845

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193845.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193845.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193845.sdf

Formula	C₁₀H₁₀O₅S
MW	242.25
InChIKey	RBTXVWDXJJLSAD-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.5512
PSA	89.05
MR	58.5678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.04673
PM7_Total_Energy_ev	-3015.85062
PM7_Electronic_Energy_ev	-16258.06493
PM7_Dipole_Debye	2.71988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	255.97
PM7_COSMO_Volue_cubic_ang	261.81
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-5.3205
PM7_Electronigativity_ev	5.3205
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	3.251892044801838
OPENEYE_Name	[4-[(~{E})-3-oxobut-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=CC(=O)C)OS(=O)(=O)O
Canonical_SMILES	CC(=O)/C=C/c1ccc(cc1)OS(=O)(=O)O
InChI	1/C10H10O5S/c1-8(11)2-3-9-4-6-10(7-5-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H10O5S/c1-8(11)2-3-9-4-6-10(7-5-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/b3-2+
AuxInfo	1/1/N:10,8,7,1,2,3,4,9,5,6,11,12,13,14,15,16/E:(4,5)(6,7)(12,13,14)/F:10,8,7,1,2,3,4,9,5,6,11,14,12,13,15,16/E:(4,5)(6,7)(13,14)/CRV:16.6/rA:26nCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;d9;;;;s6;d12d13s14s15;s1;s2;s3;s4;s7;s8;s10;s10;s10;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,-3,0;-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;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;-2.1651,4.5104,0;
Duplicates	ChEBI193845
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193845.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193845.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193845.sdf