CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184576_s0 (99279)

Formula C₉H₁₀O₆S

MW 246.23

InChIKey PHXNRGQRORYPBP-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 2

Chiral_Centers 1

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 -1.16

logP 1.4024

PSA 109.28

MR 54.8658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.06087

PM7_Total_Energy_ev -3188.51424

PM7_Electronic_Energy_ev -18270.09637

PM7_Dipole_Debye 7.47611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 236.43

PM7_COSMO_Volue_cubic_ang 257.35

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 2.8816876098418276

OPENEYE_Name [(1~{S})-1-formyl-2-(2-hydroxyphenyl)ethyl] hydrogen sulfate

SMILES c1ccc(c(c1)CC(C=O)OS(=O)(=O)O)O

Canonical_SMILES O=C[C@@H](OS(=O)(=O)O)Cc1ccccc1O

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

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

AuxInfo 1/1/N:1,2,3,4,8,7,5,9,6,10,13,11,12,14,15,16/E:(12,13,14)/F:1,2,3,4,8,7,5,9,6,10,13,14,11,12,15,16/E:(13,14)/CRV:16.6/rA:26cCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;;;s6;;s9;d11d12s14s15;s1;s2;s3;s4;s7;s8;s8;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;4.3345,2.4925,0;4.4649,1.26,0;2.7299,.2651,0;0,3.0104,0;4.0948,-.1049,0;3.0999,1.6301,0;3.5974,.7626,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4715,3.495,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;-.433,3.2604,0;4.5948,-.1064,0;

Duplicates ChEBI184576_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184576_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184576_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184576_s0.sdf

Formula	C₉H₁₀O₆S
MW	246.23
InChIKey	PHXNRGQRORYPBP-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	2
Chiral_Centers	1
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	-1.16
logP	1.4024
PSA	109.28
MR	54.8658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.06087
PM7_Total_Energy_ev	-3188.51424
PM7_Electronic_Energy_ev	-18270.09637
PM7_Dipole_Debye	7.47611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	236.43
PM7_COSMO_Volue_cubic_ang	257.35
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	2.8816876098418276
OPENEYE_Name	[(1~{S})-1-formyl-2-(2-hydroxyphenyl)ethyl] hydrogen sulfate
SMILES	c1ccc(c(c1)CC(C=O)OS(=O)(=O)O)O
Canonical_SMILES	O=C[C@@H](OS(=O)(=O)O)Cc1ccccc1O
InChI	1/C9H10O6S/c10-6-8(15-16(12,13)14)5-7-3-1-2-4-9(7)11/h1-4,6,8,11H,5H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C9H10O6S/c10-6-8(15-16(12,13)14)5-7-3-1-2-4-9(7)11/h1-4,6,8,11H,5H2,(H,12,13,14)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,7,5,9,6,10,13,11,12,14,15,16/E:(12,13,14)/F:1,2,3,4,8,7,5,9,6,10,13,14,11,12,15,16/E:(13,14)/CRV:16.6/rA:26cCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;d7;;;s6;;s9;d11d12s14s15;s1;s2;s3;s4;s7;s8;s8;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;4.3345,2.4925,0;4.4649,1.26,0;2.7299,.2651,0;0,3.0104,0;4.0948,-.1049,0;3.0999,1.6301,0;3.5974,.7626,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4715,3.495,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;-.433,3.2604,0;4.5948,-.1064,0;
Duplicates	ChEBI184576_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184576_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184576_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184576_s0.sdf