CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180703_s0 (96491)

Formula C₁₃H₁₄O₇S

MW 314.31

InChIKey HQAVDPSDESVVEZ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 2.5052

PSA 122.42

MR 74.6536

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.62637

PM7_Total_Energy_ev -4029.02776

PM7_Electronic_Energy_ev -27328.81231

PM7_Dipole_Debye 2.62922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 299.34

PM7_COSMO_Volue_cubic_ang 341.38

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 3.17845731420508

OPENEYE_Name [(1~{S},2~{S})-2-hydroxy-1-(1-oxoisochromen-3-yl)butyl] hydrogen sulfate

SMILES c1ccc2c(c1)cc(oc2=O)C(C(CC)O)OS(=O)(=O)O

Canonical_SMILES CC[C@@H]([C@@H](c1cc2ccccc2c(=O)o1)OS(=O)(=O)O)O

InChI 1/C13H14O7S/c1-2-10(14)12(20-21(16,17)18)11-7-8-5-3-4-6-9(8)13(15)19-11/h3-7,10,12,14H,2H2,1H3,(H,16,17,18)/f/h16H

InChI_3D 1S/C13H14O7S/c1-2-10(14)12(20-21(16,17)18)11-7-8-5-3-4-6-9(8)13(15)19-11/h3-7,10,12,14H,2H2,1H3,(H,16,17,18)/t10-,12-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,7,5,6,13,9,12,8,18,14,15,16,19,17,20,21/E:(16,17,18)/F:10,11,1,2,3,4,7,5,6,13,9,12,8,18,14,19,15,16,17,20,21/E:(17,18)/CRV:21.6/rA:35cCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;;s10;s9;s11s12;d8;;;s8s9;s13;;s12;d15d16s19s20;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s12;s13;s18;s19;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;6.9348,-2.0129,0;6.0702,-1.5105,0;4.3408,-.5059,0;5.2055,-1.0082,0;2.6051,2.5109,0;4.4807,1.7258,0;6.2101,.7211,0;3.4774,1.0034,0;4.7032,-1.8729,0;5.8477,2.0881,0;4.8431,.3588,0;5.3454,1.2235,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;7.186,-1.5805,0;6.6837,-2.4452,0;7.3672,-2.264,0;5.819,-1.9429,0;6.3213,-1.0782,0;4.0896,-.9383,0;5.4566,-.5759,0;4.952,-2.3066,0;5.5989,2.5218,0;

Duplicates ChEBI180703_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180703_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180703_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180703_s0.sdf

Formula	C₁₃H₁₄O₇S
MW	314.31
InChIKey	HQAVDPSDESVVEZ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	2.5052
PSA	122.42
MR	74.6536
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.62637
PM7_Total_Energy_ev	-4029.02776
PM7_Electronic_Energy_ev	-27328.81231
PM7_Dipole_Debye	2.62922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	299.34
PM7_COSMO_Volue_cubic_ang	341.38
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	3.17845731420508
OPENEYE_Name	[(1~{S},2~{S})-2-hydroxy-1-(1-oxoisochromen-3-yl)butyl] hydrogen sulfate
SMILES	c1ccc2c(c1)cc(oc2=O)C(C(CC)O)OS(=O)(=O)O
Canonical_SMILES	CC[C@@H]([C@@H](c1cc2ccccc2c(=O)o1)OS(=O)(=O)O)O
InChI	1/C13H14O7S/c1-2-10(14)12(20-21(16,17)18)11-7-8-5-3-4-6-9(8)13(15)19-11/h3-7,10,12,14H,2H2,1H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C13H14O7S/c1-2-10(14)12(20-21(16,17)18)11-7-8-5-3-4-6-9(8)13(15)19-11/h3-7,10,12,14H,2H2,1H3,(H,16,17,18)/t10-,12-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,7,5,6,13,9,12,8,18,14,15,16,19,17,20,21/E:(16,17,18)/F:10,11,1,2,3,4,7,5,6,13,9,12,8,18,14,19,15,16,17,20,21/E:(17,18)/CRV:21.6/rA:35cCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;;s10;s9;s11s12;d8;;;s8s9;s13;;s12;d15d16s19s20;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s12;s13;s18;s19;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;6.9348,-2.0129,0;6.0702,-1.5105,0;4.3408,-.5059,0;5.2055,-1.0082,0;2.6051,2.5109,0;4.4807,1.7258,0;6.2101,.7211,0;3.4774,1.0034,0;4.7032,-1.8729,0;5.8477,2.0881,0;4.8431,.3588,0;5.3454,1.2235,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;7.186,-1.5805,0;6.6837,-2.4452,0;7.3672,-2.264,0;5.819,-1.9429,0;6.3213,-1.0782,0;4.0896,-.9383,0;5.4566,-.5759,0;4.952,-2.3066,0;5.5989,2.5218,0;
Duplicates	ChEBI180703_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180703_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180703_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180703_s0.sdf