CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186055_s0 (100618)

Formula C₁₂H₂₂O₁₄S

MW 422.36

InChIKey TXHGZCUEXAVTMO-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -4.93

logP -4.4877

PSA 241.28

MR 78.6164

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -589.22638

PM7_Total_Energy_ev -6081.38623

PM7_Electronic_Energy_ev -49567.80321

PM7_Dipole_Debye 5.98748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 338.57

PM7_COSMO_Volue_cubic_ang 426.41

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 9.337

PM7_Global_Hardness_ev 4.6685

PM7_Global_Softness_ev 0.2142015636714148

PM7_Chemical_Potential_ev -5.3655

PM7_Electronigativity_ev 5.3655

PM7_Back_Donation_Energy_ev -1.167125

PM7_Electrophilicity_ev 3.083280523722823

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl hydrogen sulfate

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)COS(=O)(=O)O)O)O)CO)CO)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@H]2O)O)COS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C12H22O14S/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C12H22O14S/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H,20,21,22)/t4-,5+,6-,7+,8-,9-,10+,11+,12-/m0/s1

AuxInfo 1/1/N:10,11,12,6,7,2,3,1,4,5,8,9,22,23,18,19,17,20,21,13,14,24,26,15,16,25,27/E:(20,21,22)/F:10,11,12,6,7,2,3,1,4,5,8,9,22,23,18,19,17,20,21,24,13,14,26,15,16,25,27/E:(21,22)/CRV:27.6/rA:49cCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;;;s6s8;s7s9;s1;s2;s3;s4;s5;s10;s12;;s8s9;s11;d13d14s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;2.9052,9.1227,0;.9788,8.5851,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.1201,4.5759,0;1.6732,9.8171,0;1.2132,2.441,0;2.2108,7.8907,0;1.942,8.8539,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;-.2557,5.0572,0;2.023,10.1743,0;

Duplicates ChEBI186055_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186055_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186055_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186055_s0.sdf

Formula	C₁₂H₂₂O₁₄S
MW	422.36
InChIKey	TXHGZCUEXAVTMO-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-4.93
logP	-4.4877
PSA	241.28
MR	78.6164
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-589.22638
PM7_Total_Energy_ev	-6081.38623
PM7_Electronic_Energy_ev	-49567.80321
PM7_Dipole_Debye	5.98748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	338.57
PM7_COSMO_Volue_cubic_ang	426.41
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	9.337
PM7_Global_Hardness_ev	4.6685
PM7_Global_Softness_ev	0.2142015636714148
PM7_Chemical_Potential_ev	-5.3655
PM7_Electronigativity_ev	5.3655
PM7_Back_Donation_Energy_ev	-1.167125
PM7_Electrophilicity_ev	3.083280523722823
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl hydrogen sulfate
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)COS(=O)(=O)O)O)O)CO)CO)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@H]2O)O)COS(=O)(=O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C12H22O14S/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C12H22O14S/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H,20,21,22)/t4-,5+,6-,7+,8-,9-,10+,11+,12-/m0/s1
AuxInfo	1/1/N:10,11,12,6,7,2,3,1,4,5,8,9,22,23,18,19,17,20,21,13,14,24,26,15,16,25,27/E:(20,21,22)/F:10,11,12,6,7,2,3,1,4,5,8,9,22,23,18,19,17,20,21,24,13,14,26,15,16,25,27/E:(21,22)/CRV:27.6/rA:49cCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6;s7;s9;;;s6s8;s7s9;s1;s2;s3;s4;s5;s10;s12;;s8s9;s11;d13d14s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;3.4168,4.3576,0;.8675,.4975,0;2.717,3.6411,0;-.8675,1.5027,0;2.95,5.2419,0;.8675,1.5027,0;1.8182,4.0831,0;-1.4725,3.1448,0;2.4796,6.9275,0;.849,4.3295,0;2.9052,9.1227,0;.9788,8.5851,0;0,2.0104,0;1.9633,5.0772,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.5352,3.0116,0;2.5912,.7997,0;2.1836,2.7953,0;-1.8182,4.0831,0;-.1201,4.5759,0;1.6732,9.8171,0;1.2132,2.441,0;2.2108,7.8907,0;1.942,8.8539,0;-.321,-.3833,0;-1.36,.5838,0;3.8324,4.6356,0;1.0376,.0273,0;3.1095,3.3314,0;-1.3597,1.4149,0;3.4145,5.4269,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-1.9551,-1.2359,0;5.028,3.0961,0;2.9122,.4164,0;2.4166,2.3528,0;-2.311,4.168,0;-.2557,5.0572,0;2.023,10.1743,0;
Duplicates	ChEBI186055_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186055_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186055_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186055_s0.sdf