CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193821 (107143)

Formula C₉H₁₀O₅S

MW 230.24

InChIKey ALXIATINXNMWHT-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 2.3056

PSA 92.21

MR 54.9838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.89642

PM7_Total_Energy_ev -2893.02961

PM7_Electronic_Energy_ev -14969.97693

PM7_Dipole_Debye 4.5717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 245.65

PM7_COSMO_Volue_cubic_ang 247.08

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 3.027766227766228

OPENEYE_Name [(~{E})-3-(3-hydroxyphenyl)allyl] hydrogen sulfate

SMILES c1cc(cc(c1)O)C=CCOS(=O)(=O)O

Canonical_SMILES Oc1cccc(c1)/C=C/COS(=O)(=O)O

InChI 1/C9H10O5S/c10-9-5-1-3-8(7-9)4-2-6-14-15(11,12)13/h1-5,7,10H,6H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C9H10O5S/c10-9-5-1-3-8(7-9)4-2-6-14-15(11,12)13/h1-5,7,10H,6H2,(H,11,12,13)/b4-2+

AuxInfo 1/1/N:1,8,2,7,3,9,4,5,6,12,10,11,13,14,15/E:(11,12,13)/F:1,8,2,7,3,9,4,5,6,12,13,10,11,14,15/E:(12,13)/CRV:15.6/rA:25nCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;;s6;;s9;d10d11s13s14;s1;s2;s3;s4;s7;s8;s9;s9;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.6967,-.1435,0;4.6942,-1.8741,0;0,3.0104,0;6.0607,-1.51,0;4.3301,-.5075,0;5.1954,-1.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;-.433,3.2604,0;6.4941,-1.2607,0;

Duplicates ChEBI193821

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193821.sdf

Formula	C₉H₁₀O₅S
MW	230.24
InChIKey	ALXIATINXNMWHT-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	2.3056
PSA	92.21
MR	54.9838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.89642
PM7_Total_Energy_ev	-2893.02961
PM7_Electronic_Energy_ev	-14969.97693
PM7_Dipole_Debye	4.5717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	245.65
PM7_COSMO_Volue_cubic_ang	247.08
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	3.027766227766228
OPENEYE_Name	[(~{E})-3-(3-hydroxyphenyl)allyl] hydrogen sulfate
SMILES	c1cc(cc(c1)O)C=CCOS(=O)(=O)O
Canonical_SMILES	Oc1cccc(c1)/C=C/COS(=O)(=O)O
InChI	1/C9H10O5S/c10-9-5-1-3-8(7-9)4-2-6-14-15(11,12)13/h1-5,7,10H,6H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C9H10O5S/c10-9-5-1-3-8(7-9)4-2-6-14-15(11,12)13/h1-5,7,10H,6H2,(H,11,12,13)/b4-2+
AuxInfo	1/1/N:1,8,2,7,3,9,4,5,6,12,10,11,13,14,15/E:(11,12,13)/F:1,8,2,7,3,9,4,5,6,12,13,10,11,14,15/E:(12,13)/CRV:15.6/rA:25nCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;;;s6;;s9;d10d11s13s14;s1;s2;s3;s4;s7;s8;s9;s9;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.6967,-.1435,0;4.6942,-1.8741,0;0,3.0104,0;6.0607,-1.51,0;4.3301,-.5075,0;5.1954,-1.0088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.7155,.4264,0;3.2142,-.4389,0;-.433,3.2604,0;6.4941,-1.2607,0;
Duplicates	ChEBI193821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193821.sdf