CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5416_s0 (2306)

Formula C₁₂H₂₀NO₉S₃

MW 418.47

InChIKey HWABDHHTQMTFMW-SBAGSTDLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP 0.3397

PSA 226.84

MR 93.0315

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.33721

PM7_Total_Energy_ev -5119.01002

PM7_Electronic_Energy_ev -39296.83355

PM7_Dipole_Debye 10.39223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.383

PM7_LUMO_Energy_ev 1.696

PM7_COSMO_Area_square_ang 354.93

PM7_COSMO_Volue_cubic_ang 441.1

PM7_Electron_Affinity_ev -1.696

PM7_Ionization_Energy_ev 6.383

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -2.3435

PM7_Electronigativity_ev 2.3435

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 0.6797861430870157

OPENEYE_Name (~{N}~{Z})-~{N}-[(~{Z})-5-[(~{S})-methylsulfinyl]-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pent-4-enylidene]sulfamate

SMILES C(=CS(=O)C)CCC(=NS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/fC12H20NO9S3/q-1

InChI_3D 1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3-,13-8-/t7-,9-,10+,11-,12+,24+/m1/s1

AuxInfo 1/1/N:9,10,1,11,2,12,7,3,5,4,6,8,13,22,20,19,21,15,14,16,17,18,23,24,25/E:(19,20,21)/F:m/E:m/CRV:25.6/rA:45cCCCCCCCCCCCCNO-OOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1;s3s10;s7;w3;;;;;s7s8;s4;s5;s6;s12;s3s8;s2s9d15;s13s14d16d17;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s19;s20;s21;s22;/rC:1.6106,6.0246,0;.9708,6.7932,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6544,7.392,0;1.2649,5.0863,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;-1.6916,4.577,0;-.3604,5.6851,0;-.2832,4.4482,0;-1.8204,3.1686,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.0147,6.6234,0;-1.0518,3.8084,0;2.1033,6.1095,0;1.1437,7.2624,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.0387,7.0721,0;-.2702,7.7119,0;-.9743,7.7763,0;1.734,4.9134,0;.7957,5.2591,0;.45,4.3208,0;1.3883,3.9751,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI5416_s0;ChEBI79367_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5416_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5416_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5416_s0.sdf

Formula	C₁₂H₂₀NO₉S₃
MW	418.47
InChIKey	HWABDHHTQMTFMW-SBAGSTDLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	0.3397
PSA	226.84
MR	93.0315
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.33721
PM7_Total_Energy_ev	-5119.01002
PM7_Electronic_Energy_ev	-39296.83355
PM7_Dipole_Debye	10.39223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.383
PM7_LUMO_Energy_ev	1.696
PM7_COSMO_Area_square_ang	354.93
PM7_COSMO_Volue_cubic_ang	441.1
PM7_Electron_Affinity_ev	-1.696
PM7_Ionization_Energy_ev	6.383
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-2.3435
PM7_Electronigativity_ev	2.3435
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	0.6797861430870157
OPENEYE_Name	(~{N}~{Z})-~{N}-[(~{Z})-5-[(~{S})-methylsulfinyl]-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-pent-4-enylidene]sulfamate
SMILES	C(=CS(=O)C)CCC(=NS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NS(=O)(=O)O)/CC/C=C[S@@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/fC12H20NO9S3/q-1
InChI_3D	1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3-,13-8-/t7-,9-,10+,11-,12+,24+/m1/s1
AuxInfo	1/1/N:9,10,1,11,2,12,7,3,5,4,6,8,13,22,20,19,21,15,14,16,17,18,23,24,25/E:(19,20,21)/F:m/E:m/CRV:25.6/rA:45cCCCCCCCCCCCCNO-OOOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1;s3s10;s7;w3;;;;;s7s8;s4;s5;s6;s12;s3s8;s2s9d15;s13s14d16d17;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s19;s20;s21;s22;/rC:1.6106,6.0246,0;.9708,6.7932,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6544,7.392,0;1.2649,5.0863,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;-1.6916,4.577,0;-.3604,5.6851,0;-.2832,4.4482,0;-1.8204,3.1686,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.0147,6.6234,0;-1.0518,3.8084,0;2.1033,6.1095,0;1.1437,7.2624,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.0387,7.0721,0;-.2702,7.7119,0;-.9743,7.7763,0;1.734,4.9134,0;.7957,5.2591,0;.45,4.3208,0;1.3883,3.9751,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI5416_s0;ChEBI79367_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5416_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5416_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5416_s0.sdf