CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5412_s0 (2302)

Formula C₁₂H₂₀NO₁₀S₂

MW 402.41

InChIKey ZEGLQSKFSKZGRO-QEUCRBMHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.32

logP -0.9397

PSA 220.02

MR 87.0008

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.27381

PM7_Total_Energy_ev -5237.37106

PM7_Electronic_Energy_ev -40995.87294

PM7_Dipole_Debye 11.69999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.48

PM7_LUMO_Energy_ev 1.948

PM7_COSMO_Area_square_ang 334.4

PM7_COSMO_Volue_cubic_ang 421.29

PM7_Electron_Affinity_ev -1.948

PM7_Ionization_Energy_ev 6.48

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -2.266

PM7_Electronigativity_ev 2.266

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 0.609249644043664

OPENEYE_Name [(~{E})-[(3~{R})-3-hydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-hex-5-enylidene]amino] sulfate

SMILES C=CCC(CC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O)O

Canonical_SMILES C=CC[C@H](C/C(=NOS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/fC12H20NO10S2/q-1

InChI_3D 1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+/t6-,7-,9-,10+,11-,12+/m1/s1

AuxInfo 1/1/N:1,2,9,10,11,12,7,3,5,4,6,8,13,21,22,19,18,20,14,15,16,17,23,24,25/E:(19,20,21)/F:m/E:m/CRV:25.6/rA:45cCCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s2;s3;s7;s9s10;w3;;;;s7s8;s4;s5;s6;s11;s12;s13;s3s8;s14d15d16s23;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s18;s19;s20;s21;s22;/rC:4.567,6.5339,0;3.5816,6.3642,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2358,5.4258,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;2.8385,1.8422,0;5.1035,.4749,0;3.6952,.6037,0;5.2323,1.8832,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.9518,4.8332,0;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;4.7399,7.0031,0;4.8869,6.1497,0;3.2617,6.7485,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.705,5.253,0;2.7667,5.5987,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.3593,4.3146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;1.8669,5.3259,0;

Duplicates ChEBI5412_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5412_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5412_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5412_s0.sdf

Formula	C₁₂H₂₀NO₁₀S₂
MW	402.41
InChIKey	ZEGLQSKFSKZGRO-QEUCRBMHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.32
logP	-0.9397
PSA	220.02
MR	87.0008
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.27381
PM7_Total_Energy_ev	-5237.37106
PM7_Electronic_Energy_ev	-40995.87294
PM7_Dipole_Debye	11.69999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.48
PM7_LUMO_Energy_ev	1.948
PM7_COSMO_Area_square_ang	334.4
PM7_COSMO_Volue_cubic_ang	421.29
PM7_Electron_Affinity_ev	-1.948
PM7_Ionization_Energy_ev	6.48
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-2.266
PM7_Electronigativity_ev	2.266
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	0.609249644043664
OPENEYE_Name	[(~{E})-[(3~{R})-3-hydroxy-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-hex-5-enylidene]amino] sulfate
SMILES	C=CCC(CC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O)O
Canonical_SMILES	C=CC[C@H](C/C(=NOS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/fC12H20NO10S2/q-1
InChI_3D	1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+/t6-,7-,9-,10+,11-,12+/m1/s1
AuxInfo	1/1/N:1,2,9,10,11,12,7,3,5,4,6,8,13,21,22,19,18,20,14,15,16,17,23,24,25/E:(19,20,21)/F:m/E:m/CRV:25.6/rA:45cCCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s2;s3;s7;s9s10;w3;;;;s7s8;s4;s5;s6;s11;s12;s13;s3s8;s14d15d16s23;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s18;s19;s20;s21;s22;/rC:4.567,6.5339,0;3.5816,6.3642,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2358,5.4258,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;2.8385,1.8422,0;5.1035,.4749,0;3.6952,.6037,0;5.2323,1.8832,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.9518,4.8332,0;3.8239,2.012,0;1.2132,2.441,0;4.4637,1.2435,0;4.7399,7.0031,0;4.8869,6.1497,0;3.2617,6.7485,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.705,5.253,0;2.7667,5.5987,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.3593,4.3146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;1.8669,5.3259,0;
Duplicates	ChEBI5412_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5412_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5412_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5412_s0.sdf