CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190725_s0 (104629)

Formula C₁₂H₂₁NO₁₀S₃

MW 435.48

InChIKey ZFLXCZJBYSPSKU-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.7

logP 0.2713

PSA 236.07

MR 94.1165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.88213

PM7_Total_Energy_ev -5424.85297

PM7_Electronic_Energy_ev -43933.45477

PM7_Dipole_Debye 8.65016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 345.61

PM7_COSMO_Volue_cubic_ang 450.87

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.871671905697446

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{E},1~{E})-5-[(~{S})-methylsulfinyl]-~{N}-sulfooxy-pent-4-enimidothioate

SMILES C(=CS(=O)C)CCC(=NOS(=O)(=O)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)/CC/C=C/[S@@](=O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C12H21NO10S3/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/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C12H21NO10S3/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/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+/t7-,9-,10-,11-,12+,25-/m0/s1

AuxInfo 1/1/N:9,10,1,11,2,12,7,3,5,4,6,8,13,21,19,18,20,14,15,16,22,17,23,24,25,26/E:(19,20,21)/F:9,10,1,11,2,12,7,3,5,4,6,8,13,21,19,18,20,14,22,15,16,17,23,24,25,26/E:(20,21)/CRV:26.6/rA:47cCCCCCCCCCCCCNOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1;s3s10;s7;w3;;;;s7s8;s4;s5;s6;s12;;s13;s3s8;s2s9d14;d15d16s22s23;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s18;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;-.3604,5.6851,0;-2.2071,4.6241,0;-1.8675,2.6531,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.0228,3.4689,0;-1.0518,3.8084,0;1.2132,2.441,0;-.0147,6.6234,0;-2.0373,3.6386,0;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;-3.3427,3.8531,0;

Duplicates ChEBI190725_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190725_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190725_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190725_s0.sdf

Formula	C₁₂H₂₁NO₁₀S₃
MW	435.48
InChIKey	ZFLXCZJBYSPSKU-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.7
logP	0.2713
PSA	236.07
MR	94.1165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.88213
PM7_Total_Energy_ev	-5424.85297
PM7_Electronic_Energy_ev	-43933.45477
PM7_Dipole_Debye	8.65016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	345.61
PM7_COSMO_Volue_cubic_ang	450.87
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.871671905697446
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{E},1~{E})-5-[(~{S})-methylsulfinyl]-~{N}-sulfooxy-pent-4-enimidothioate
SMILES	C(=CS(=O)C)CCC(=NOS(=O)(=O)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)/CC/C=C/[S@@](=O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C12H21NO10S3/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/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C12H21NO10S3/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/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+/t7-,9-,10-,11-,12+,25-/m0/s1
AuxInfo	1/1/N:9,10,1,11,2,12,7,3,5,4,6,8,13,21,19,18,20,14,15,16,22,17,23,24,25,26/E:(19,20,21)/F:9,10,1,11,2,12,7,3,5,4,6,8,13,21,19,18,20,14,22,15,16,17,23,24,25,26/E:(20,21)/CRV:26.6/rA:47cCCCCCCCCCCCCNOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;s1;s3s10;s7;w3;;;;s7s8;s4;s5;s6;s12;;s13;s3s8;s2s9d14;d15d16s22s23;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s18;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;-.3604,5.6851,0;-2.2071,4.6241,0;-1.8675,2.6531,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.0228,3.4689,0;-1.0518,3.8084,0;1.2132,2.441,0;-.0147,6.6234,0;-2.0373,3.6386,0;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;-3.3427,3.8531,0;
Duplicates	ChEBI190725_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190725_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190725_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190725_s0.sdf