CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5401_s0 (2292)

Formula C₁₂H₂₂NO₁₀S₂

MW 404.43

InChIKey JEOJIKMFKHSAJU-FJRRRLBBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 2

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 -1.85

logP -0.7157

PSA 220.02

MR 87.5128

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.0059

PM7_Total_Energy_ev -5265.35886

PM7_Electronic_Energy_ev -41418.05797

PM7_Dipole_Debye 11.39521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.416

PM7_LUMO_Energy_ev 1.983

PM7_COSMO_Area_square_ang 342.98

PM7_COSMO_Volue_cubic_ang 428.71

PM7_Electron_Affinity_ev -1.983

PM7_Ionization_Energy_ev 6.416

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -2.2165

PM7_Electronigativity_ev 2.2165

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 0.5849353792118109

OPENEYE_Name [(~{E})-[(3~{S})-3-hydroxy-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)O)SC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/fC12H22NO10S2/q-1

InChI_3D 1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+/t6-,8-,9+,10-,11+,12+/m1/s1

AuxInfo 1/1/N:7,8,11,9,10,5,1,3,2,4,6,12,13,21,19,18,20,22,14,15,16,17,23,24,25/E:(19,20,21)/F:m/E:m/CRV:25.6/rA:47cCCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8s9s11;w1;;;;s5s6;s2;s3;s4;s10;s12;s13;s1s6;s14d15d16s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s18;s19;s20;s21;s22;/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;2.2032,4.7406,0;-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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;2.2881,4.2478,0;

Duplicates ChEBI5401_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5401_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5401_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5401_s0.sdf

Formula	C₁₂H₂₂NO₁₀S₂
MW	404.43
InChIKey	JEOJIKMFKHSAJU-FJRRRLBBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	2
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	-1.85
logP	-0.7157
PSA	220.02
MR	87.5128
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.0059
PM7_Total_Energy_ev	-5265.35886
PM7_Electronic_Energy_ev	-41418.05797
PM7_Dipole_Debye	11.39521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.416
PM7_LUMO_Energy_ev	1.983
PM7_COSMO_Area_square_ang	342.98
PM7_COSMO_Volue_cubic_ang	428.71
PM7_Electron_Affinity_ev	-1.983
PM7_Ionization_Energy_ev	6.416
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-2.2165
PM7_Electronigativity_ev	2.2165
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	0.5849353792118109
OPENEYE_Name	[(~{E})-[(3~{S})-3-hydroxy-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)O)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/C[C@](CC)(O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/fC12H22NO10S2/q-1
InChI_3D	1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+/t6-,8-,9+,10-,11+,12+/m1/s1
AuxInfo	1/1/N:7,8,11,9,10,5,1,3,2,4,6,12,13,21,19,18,20,22,14,15,16,17,23,24,25/E:(19,20,21)/F:m/E:m/CRV:25.6/rA:47cCCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8s9s11;w1;;;;s5s6;s2;s3;s4;s10;s12;s13;s1s6;s14d15d16s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s18;s19;s20;s21;s22;/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;2.2032,4.7406,0;-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;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;2.2881,4.2478,0;
Duplicates	ChEBI5401_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5401_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5401_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5401_s0.sdf