CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5415_s0 (2305)

Formula C₁₂H₂₂NO₁₀S₃

MW 436.49

InChIKey GMMLNKINDDUDCF-RPKHREOBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.79

logP 0.1477

PSA 236.07

MR 94.5905

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.63794

PM7_Total_Energy_ev -5441.57721

PM7_Electronic_Energy_ev -45597.34757

PM7_Dipole_Debye 6.88072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.682

PM7_LUMO_Energy_ev 1.885

PM7_COSMO_Area_square_ang 337.91

PM7_COSMO_Volue_cubic_ang 453.64

PM7_Electron_Affinity_ev -1.885

PM7_Ionization_Energy_ev 5.682

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -1.8985

PM7_Electronigativity_ev 1.8985

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 0.4763185212105194

OPENEYE_Name [(~{Z})-[5-[(~{R})-methylsulfinyl]-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-])(CCCCS(=O)C)SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CCCC[S@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/fC12H22NO10S3/q-1

InChI_3D 1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25-/m1/s1

AuxInfo 1/1/N:7,10,11,8,12,9,5,1,3,2,4,6,13,22,20,19,21,15,14,16,17,18,23,24,25,26/E:(19,20,21)/F:m/E:m/CRV:26.6/rA:48cCCCCCCCCCCCCNO-OOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;w1;;;;;s5s6;s2;s3;s4;s9;s13;s1s6;s7s12d15;s14d16d17s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s19;s20;s21;s22;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.6622,8.6699,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;-.412,3.0398,0;-3.0228,3.4689,0;3.2875,8.0711,0;-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;2.302,7.9013,0;-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;2.0465,8.9898,0;1.278,8.35,0;1.3424,9.0542,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI5415_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5415_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5415_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5415_s0.sdf

Formula	C₁₂H₂₂NO₁₀S₃
MW	436.49
InChIKey	GMMLNKINDDUDCF-RPKHREOBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.79
logP	0.1477
PSA	236.07
MR	94.5905
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.63794
PM7_Total_Energy_ev	-5441.57721
PM7_Electronic_Energy_ev	-45597.34757
PM7_Dipole_Debye	6.88072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.682
PM7_LUMO_Energy_ev	1.885
PM7_COSMO_Area_square_ang	337.91
PM7_COSMO_Volue_cubic_ang	453.64
PM7_Electron_Affinity_ev	-1.885
PM7_Ionization_Energy_ev	5.682
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-1.8985
PM7_Electronigativity_ev	1.8985
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	0.4763185212105194
OPENEYE_Name	[(~{Z})-[5-[(~{R})-methylsulfinyl]-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-])(CCCCS(=O)C)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CCCC[S@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/fC12H22NO10S3/q-1
InChI_3D	1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25-/m1/s1
AuxInfo	1/1/N:7,10,11,8,12,9,5,1,3,2,4,6,13,22,20,19,21,15,14,16,17,18,23,24,25,26/E:(19,20,21)/F:m/E:m/CRV:26.6/rA:48cCCCCCCCCCCCCNO-OOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;w1;;;;;s5s6;s2;s3;s4;s9;s13;s1s6;s7s12d15;s14d16d17s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s19;s20;s21;s22;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.6622,8.6699,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;-.412,3.0398,0;-3.0228,3.4689,0;3.2875,8.0711,0;-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;2.302,7.9013,0;-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;2.0465,8.9898,0;1.278,8.35,0;1.3424,9.0542,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI5415_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5415_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5415_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5415_s0.sdf