CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193827 (107150)

Formula C₉H₁₀O₆S

MW 246.23

InChIKey XJXQKZVJLAXESB-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 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 1.7861

PSA 109.28

MR 55.4658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.11094

PM7_Total_Energy_ev -3188.41367

PM7_Electronic_Energy_ev -18191.46852

PM7_Dipole_Debye 5.30428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.99

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 237.52

PM7_COSMO_Volue_cubic_ang 256.64

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.99

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -5.394

PM7_Electronigativity_ev 5.394

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 3.1652780678851173

OPENEYE_Name [2-hydroxy-3-(3-oxopropyl)phenyl] hydrogen sulfate

SMILES c1cc(c(c(c1)OS(=O)(=O)O)O)CCC=O

Canonical_SMILES O=CCCc1cccc(c1O)OS(=O)(=O)O

InChI 1/C9H10O6S/c10-6-2-4-7-3-1-5-8(9(7)11)15-16(12,13)14/h1,3,5-6,11H,2,4H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C9H10O6S/c10-6-2-4-7-3-1-5-8(9(7)11)15-16(12,13)14/h1,3,5-6,11H,2,4H2,(H,12,13,14)

AuxInfo 1/1/N:1,9,2,8,3,7,4,5,6,10,13,11,12,14,15,16/E:(12,13,14)/F:1,9,2,8,3,7,4,5,6,10,13,14,11,12,15,16/E:(13,14)/CRV:16.6/rA:26nCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;d7;;;s6;;s5;d11d12s14s15;s1;s2;s3;s7;s8;s8;s9;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.4729,3.995,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;4.1147,1.3681,0;2.3856,2.3732,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9023,2.7438,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-.433,3.2604,0;4.1132,.8681,0;

Duplicates ChEBI193827

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193827.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193827.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193827.sdf

Formula	C₉H₁₀O₆S
MW	246.23
InChIKey	XJXQKZVJLAXESB-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	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	1.7861
PSA	109.28
MR	55.4658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.11094
PM7_Total_Energy_ev	-3188.41367
PM7_Electronic_Energy_ev	-18191.46852
PM7_Dipole_Debye	5.30428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.99
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	237.52
PM7_COSMO_Volue_cubic_ang	256.64
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.99
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-5.394
PM7_Electronigativity_ev	5.394
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	3.1652780678851173
OPENEYE_Name	[2-hydroxy-3-(3-oxopropyl)phenyl] hydrogen sulfate
SMILES	c1cc(c(c(c1)OS(=O)(=O)O)O)CCC=O
Canonical_SMILES	O=CCCc1cccc(c1O)OS(=O)(=O)O
InChI	1/C9H10O6S/c10-6-2-4-7-3-1-5-8(9(7)11)15-16(12,13)14/h1,3,5-6,11H,2,4H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C9H10O6S/c10-6-2-4-7-3-1-5-8(9(7)11)15-16(12,13)14/h1,3,5-6,11H,2,4H2,(H,12,13,14)
AuxInfo	1/1/N:1,9,2,8,3,7,4,5,6,10,13,11,12,14,15,16/E:(12,13,14)/F:1,9,2,8,3,7,4,5,6,10,13,14,11,12,15,16/E:(13,14)/CRV:16.6/rA:26nCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s7s8;d7;;;s6;;s5;d11d12s14s15;s1;s2;s3;s7;s8;s8;s9;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.4729,3.995,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;4.1147,1.3681,0;2.3856,2.3732,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9023,2.7438,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-.433,3.2604,0;4.1132,.8681,0;
Duplicates	ChEBI193827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193827.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193827.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193827.sdf