CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190012 (104112)

Formula C₉H₁₇O₁₀S

MW 317.29

InChIKey JTXHNMDHGMNPEG-XEJDUIGRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.47

logP -2.8676

PSA 182.36

MR 61.7778

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -499.72509

PM7_Total_Energy_ev -4467.59747

PM7_Electronic_Energy_ev -30890.44461

PM7_Dipole_Debye 8.01896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.042

PM7_LUMO_Energy_ev 3.812

PM7_COSMO_Area_square_ang 271.12

PM7_COSMO_Volue_cubic_ang 320.81

PM7_Electron_Affinity_ev -3.812

PM7_Ionization_Energy_ev 7.042

PM7_Energy_Gap_ev 10.854

PM7_Global_Hardness_ev 5.427

PM7_Global_Softness_ev 0.18426386585590565

PM7_Chemical_Potential_ev -1.615

PM7_Electronigativity_ev 1.615

PM7_Back_Donation_Energy_ev -1.35675

PM7_Electrophilicity_ev 0.24030081076100976

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R})-2,3-dihydroxypropoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonate

SMILES C1(C(C(OC(C1O)OCC(CO)O)CS(=O)(=O)[O-])O)O

Canonical_SMILES OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/p-1/fC9H17O10S/q-1

InChI_3D 1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1

AuxInfo 1/1/N:7,8,6,9,4,2,1,3,5,17,18,15,14,16,10,11,12,19,13,20/E:(15,16,17)/F:m/E:m/CRV:20.6/rA:37cCCCCCCCCCO-OOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;;;;s4s5;s1;s2;s3;s7;s9;s5s8;s6s10d11d12;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;-2.1639,5.0215,0;-2.7566,3.7374,0;-.8799,4.4288,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.2762,6.5787,0;3.2273,4.2919,0;

Duplicates ChEBI190012

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190012.sdf

Formula	C₉H₁₇O₁₀S
MW	317.29
InChIKey	JTXHNMDHGMNPEG-XEJDUIGRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.47
logP	-2.8676
PSA	182.36
MR	61.7778
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-499.72509
PM7_Total_Energy_ev	-4467.59747
PM7_Electronic_Energy_ev	-30890.44461
PM7_Dipole_Debye	8.01896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.042
PM7_LUMO_Energy_ev	3.812
PM7_COSMO_Area_square_ang	271.12
PM7_COSMO_Volue_cubic_ang	320.81
PM7_Electron_Affinity_ev	-3.812
PM7_Ionization_Energy_ev	7.042
PM7_Energy_Gap_ev	10.854
PM7_Global_Hardness_ev	5.427
PM7_Global_Softness_ev	0.18426386585590565
PM7_Chemical_Potential_ev	-1.615
PM7_Electronigativity_ev	1.615
PM7_Back_Donation_Energy_ev	-1.35675
PM7_Electrophilicity_ev	0.24030081076100976
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R})-2,3-dihydroxypropoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methanesulfonate
SMILES	C1(C(C(OC(C1O)OCC(CO)O)CS(=O)(=O)[O-])O)O
Canonical_SMILES	OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/p-1/fC9H17O10S/q-1
InChI_3D	1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1
AuxInfo	1/1/N:7,8,6,9,4,2,1,3,5,17,18,15,14,16,10,11,12,19,13,20/E:(15,16,17)/F:m/E:m/CRV:20.6/rA:37cCCCCCCCCCO-OOOOOOOOOSHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7s8;;;;s4s5;s1;s2;s3;s7;s9;s5s8;s6s10d11d12;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;-2.1639,5.0215,0;-2.7566,3.7374,0;-.8799,4.4288,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;2.2762,6.5787,0;3.2273,4.2919,0;
Duplicates	ChEBI190012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190012.sdf