CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184150_s0 (98880)

Formula C₉H₁₀O₆S

MW 246.23

InChIKey KWCRYNJDRFCELS-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 -1.21

logP 1.7323

PSA 104.74

MR 53.6368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.15886

PM7_Total_Energy_ev -3187.38489

PM7_Electronic_Energy_ev -17701.76135

PM7_Dipole_Debye 5.34204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 245.79

PM7_COSMO_Volue_cubic_ang 260.22

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 2.672611256544503

OPENEYE_Name [(2~{S},3~{S})-3-(2-hydroxyphenyl)oxiran-2-yl]methyl hydrogen sulfate

SMILES c1ccc(c(c1)C2C(O2)COS(=O)(=O)O)O

Canonical_SMILES Oc1ccccc1[C@@H]1O[C@H]1COS(=O)(=O)O

InChI 1/C9H10O6S/c10-7-4-2-1-3-6(7)9-8(15-9)5-14-16(11,12)13/h1-4,8-10H,5H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C9H10O6S/c10-7-4-2-1-3-6(7)9-8(15-9)5-14-16(11,12)13/h1-4,8-10H,5H2,(H,11,12,13)/t8-,9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,13,10,11,14,15,12,16/E:(11,12,13)/F:1,2,3,4,9,5,6,8,7,13,14,10,11,15,12,16/E:(12,13)/CRV:16.6/rA:26cCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;;;s7s8;s6;;s9;d10d11s14s15;s1;s2;s3;s4;s7;s8;s9;s9;s13;s14;/rC:-2.6476,.0337,0;-2.8277,1.0174,0;-1.7076,-.3076,0;-2.0601,1.6663,0;-.9399,.3413,0;-1.1123,1.3316,0;;1,0,0;1.9399,.3413,0;3.4785,1.964,0;4.1612,.0841,0;.5,.8682,0;-.3486,1.9772,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;-3.0294,-.2891,0;-3.2984,1.186,0;-1.6197,-.7998,0;-2.1501,2.1581,0;-.0866,-.4924,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;-.4372,2.4693,0;4.8469,1.8577,0;

Duplicates ChEBI184150_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184150_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184150_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184150_s0.sdf

Formula	C₉H₁₀O₆S
MW	246.23
InChIKey	KWCRYNJDRFCELS-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	-1.21
logP	1.7323
PSA	104.74
MR	53.6368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.15886
PM7_Total_Energy_ev	-3187.38489
PM7_Electronic_Energy_ev	-17701.76135
PM7_Dipole_Debye	5.34204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	245.79
PM7_COSMO_Volue_cubic_ang	260.22
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	2.672611256544503
OPENEYE_Name	[(2~{S},3~{S})-3-(2-hydroxyphenyl)oxiran-2-yl]methyl hydrogen sulfate
SMILES	c1ccc(c(c1)C2C(O2)COS(=O)(=O)O)O
Canonical_SMILES	Oc1ccccc1[C@@H]1O[C@H]1COS(=O)(=O)O
InChI	1/C9H10O6S/c10-7-4-2-1-3-6(7)9-8(15-9)5-14-16(11,12)13/h1-4,8-10H,5H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C9H10O6S/c10-7-4-2-1-3-6(7)9-8(15-9)5-14-16(11,12)13/h1-4,8-10H,5H2,(H,11,12,13)/t8-,9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,13,10,11,14,15,12,16/E:(11,12,13)/F:1,2,3,4,9,5,6,8,7,13,14,10,11,15,12,16/E:(12,13)/CRV:16.6/rA:26cCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;;;s7s8;s6;;s9;d10d11s14s15;s1;s2;s3;s4;s7;s8;s9;s9;s13;s14;/rC:-2.6476,.0337,0;-2.8277,1.0174,0;-1.7076,-.3076,0;-2.0601,1.6663,0;-.9399,.3413,0;-1.1123,1.3316,0;;1,0,0;1.9399,.3413,0;3.4785,1.964,0;4.1612,.0841,0;.5,.8682,0;-.3486,1.9772,0;4.7598,1.3654,0;2.8799,.6827,0;3.8198,1.024,0;-3.0294,-.2891,0;-3.2984,1.186,0;-1.6197,-.7998,0;-2.1501,2.1581,0;-.0866,-.4924,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;-.4372,2.4693,0;4.8469,1.8577,0;
Duplicates	ChEBI184150_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184150_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184150_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184150_s0.sdf