CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36449_s0 (11841)

Formula C₁₂H₂₂NO₉S₂

MW 388.43

InChIKey SPOQDEMWLUGCEW-MSUFCXBONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 0.1694

PSA 199.79

MR 86.313

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.53619

PM7_Total_Energy_ev -4969.46485

PM7_Electronic_Energy_ev -38861.08171

PM7_Dipole_Debye 12.41581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.252

PM7_LUMO_Energy_ev 1.968

PM7_COSMO_Area_square_ang 337.84

PM7_COSMO_Volue_cubic_ang 418.33

PM7_Electron_Affinity_ev -1.968

PM7_Ionization_Energy_ev 6.252

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -2.142

PM7_Electronigativity_ev 2.142

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 0.558170802919708

OPENEYE_Name [(~{Z})-[(3~{R})-3-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pentylidene]amino] sulfate

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

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

InChI 1/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/fC12H22NO9S2/q-1

InChI_3D 1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8-/t6-,7-,9-,10+,11-,12+/m1/s1

AuxInfo 1/1/N:7,8,11,9,10,12,5,1,3,2,4,6,13,21,19,18,20,14,15,16,17,22,23,24/E:(18,19,20)/F:m/E:m/CRV:24.6/rA:46cCCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8s9s11;w1;;;;s5s6;s2;s3;s4;s10;s13;s1s6;s14d15d16s22;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s18;s19;s20;s21;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9563,6.963,0;.3265,5.432,0;.9192,4.1479,0;-2.5903,1.1954,0;1.6106,6.0246,0;1.2649,5.0863,0;-.412,3.0398,0;-3.0228,3.4689,0;-1.8675,2.6531,0;-2.2071,4.6241,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;-2.0373,3.6386,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.4255,6.7901,0;2.1292,7.4321,0;1.4871,7.1358,0;.4994,5.9012,0;.1537,4.9628,0;-.1426,5.6049,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.1414,6.1975,0;2.0798,5.8518,0;1.734,4.9134,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI36449_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36449_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36449_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36449_s0.sdf

Formula	C₁₂H₂₂NO₉S₂
MW	388.43
InChIKey	SPOQDEMWLUGCEW-MSUFCXBONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	0.1694
PSA	199.79
MR	86.313
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.53619
PM7_Total_Energy_ev	-4969.46485
PM7_Electronic_Energy_ev	-38861.08171
PM7_Dipole_Debye	12.41581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.252
PM7_LUMO_Energy_ev	1.968
PM7_COSMO_Area_square_ang	337.84
PM7_COSMO_Volue_cubic_ang	418.33
PM7_Electron_Affinity_ev	-1.968
PM7_Ionization_Energy_ev	6.252
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-2.142
PM7_Electronigativity_ev	2.142
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	0.558170802919708
OPENEYE_Name	[(~{Z})-[(3~{R})-3-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pentylidene]amino] sulfate
SMILES	C(=NOS(=O)(=O)[O-])(CC(C)CC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CC[C@H](C/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/fC12H22NO9S2/q-1
InChI_3D	1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8-/t6-,7-,9-,10+,11-,12+/m1/s1
AuxInfo	1/1/N:7,8,11,9,10,12,5,1,3,2,4,6,13,21,19,18,20,14,15,16,17,22,23,24/E:(18,19,20)/F:m/E:m/CRV:24.6/rA:46cCCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8s9s11;w1;;;;s5s6;s2;s3;s4;s10;s13;s1s6;s14d15d16s22;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s18;s19;s20;s21;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9563,6.963,0;.3265,5.432,0;.9192,4.1479,0;-2.5903,1.1954,0;1.6106,6.0246,0;1.2649,5.0863,0;-.412,3.0398,0;-3.0228,3.4689,0;-1.8675,2.6531,0;-2.2071,4.6241,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;-2.0373,3.6386,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.4255,6.7901,0;2.1292,7.4321,0;1.4871,7.1358,0;.4994,5.9012,0;.1537,4.9628,0;-.1426,5.6049,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.1414,6.1975,0;2.0798,5.8518,0;1.734,4.9134,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI36449_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36449_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36449_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36449_s0.sdf