CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2869_s0_t1 (871)

Formula C₆H₇O₉S

MW 255.18

InChIKey RZCHHFQUPDZCKG-GCCHRAMZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.55

logP -0.0211

PSA 166.04

MR 47.0714

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.88627

PM7_Total_Energy_ev -3666.80235

PM7_Electronic_Energy_ev -19777.57438

PM7_Dipole_Debye 13.13168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.313

PM7_LUMO_Energy_ev 3.371

PM7_COSMO_Area_square_ang 225.76

PM7_COSMO_Volue_cubic_ang 230.94

PM7_Electron_Affinity_ev -3.371

PM7_Ionization_Energy_ev 5.313

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -0.971

PM7_Electronigativity_ev 0.971

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 0.10857220175034546

OPENEYE_Name [5-[(1~{R})-1,2-dihydroxyethyl]-2,4-dihydroxy-3-furyl] sulfate

SMILES c1(c(c(oc1O)C(CO)O)O)OS(=O)(=O)[O-]

Canonical_SMILES OC[C@H](c1oc(c(c1O)OS(=O)(=O)O)O)O

InChI 1/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,7-10H,1H2,(H,11,12,13)/p-1/fC6H7O9S/q-1

InChI_3D 1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,7-10H,1H2,(H,11,12,13)/t2-/m1/s1

AuxInfo 1/1/N:5,6,2,4,1,3,12,13,11,7,8,9,14,10,15,16/E:(11,12,13)/F:m/E:m/CRV:16.6/rA:23cCCCCCCOOOOOOOO-OSHHHHHHH/rB:s1;d1;d2;;s4s5;s3;;;s3s4;s2;s5;s6;;s1;d8d9s14s15;s5;s5;s6;s7;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;-1.2577,1.2604,0;.7308,-1.3168,0;-1.0974,-2.1279,0;.5008,1.5426,0;1.5883,-.8097,0;4.1678,1.8749,0;1.9571,2.211,0;.2222,-2.6364,0;-.5888,-.8082,0;-.1833,-1.7223,0;3.0624,2.0429,0;3.3701,1.0914,0;2.4186,.7837,0;-1.6291,.9257,0;2.0856,-.7581,0;4.2724,2.3638,0;1.4682,2.3156,0;

Duplicates ChEBI2869_s0_t1;ChEBI167715_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t1.sdf

Formula	C₆H₇O₉S
MW	255.18
InChIKey	RZCHHFQUPDZCKG-GCCHRAMZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.55
logP	-0.0211
PSA	166.04
MR	47.0714
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.88627
PM7_Total_Energy_ev	-3666.80235
PM7_Electronic_Energy_ev	-19777.57438
PM7_Dipole_Debye	13.13168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.313
PM7_LUMO_Energy_ev	3.371
PM7_COSMO_Area_square_ang	225.76
PM7_COSMO_Volue_cubic_ang	230.94
PM7_Electron_Affinity_ev	-3.371
PM7_Ionization_Energy_ev	5.313
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-0.971
PM7_Electronigativity_ev	0.971
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	0.10857220175034546
OPENEYE_Name	[5-[(1~{R})-1,2-dihydroxyethyl]-2,4-dihydroxy-3-furyl] sulfate
SMILES	c1(c(c(oc1O)C(CO)O)O)OS(=O)(=O)[O-]
Canonical_SMILES	OC[C@H](c1oc(c(c1O)OS(=O)(=O)O)O)O
InChI	1/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,7-10H,1H2,(H,11,12,13)/p-1/fC6H7O9S/q-1
InChI_3D	1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,7-10H,1H2,(H,11,12,13)/t2-/m1/s1
AuxInfo	1/1/N:5,6,2,4,1,3,12,13,11,7,8,9,14,10,15,16/E:(11,12,13)/F:m/E:m/CRV:16.6/rA:23cCCCCCCOOOOOOOO-OSHHHHHHH/rB:s1;d1;d2;;s4s5;s3;;;s3s4;s2;s5;s6;;s1;d8d9s14s15;s5;s5;s6;s7;s11;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;2.2648,1.2595,0;-1.2577,1.2604,0;.7308,-1.3168,0;-1.0974,-2.1279,0;.5008,1.5426,0;1.5883,-.8097,0;4.1678,1.8749,0;1.9571,2.211,0;.2222,-2.6364,0;-.5888,-.8082,0;-.1833,-1.7223,0;3.0624,2.0429,0;3.3701,1.0914,0;2.4186,.7837,0;-1.6291,.9257,0;2.0856,-.7581,0;4.2724,2.3638,0;1.4682,2.3156,0;
Duplicates	ChEBI2869_s0_t1;ChEBI167715_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2869_s0_t1.sdf