CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193549_s0 (106880)

Formula C₁₂H₁₅NO₆S

MW 301.31

InChIKey GUCRMDNXKXTARL-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -0.1657

PSA 158.54

MR 70.8306

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.82448

PM7_Total_Energy_ev -3811.34263

PM7_Electronic_Energy_ev -25470.4176

PM7_Dipole_Debye 4.48522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 289.12

PM7_COSMO_Volue_cubic_ang 328.16

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 2.2533541512687854

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-(4-aminophenyl)sulfanyl-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1N)SC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@@H]1O[C@H](Sc2ccc(cc2)N)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C12H15NO6S/c13-5-1-3-6(4-2-5)20-12-9(16)7(14)8(15)10(19-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/f/h17H

InChI_3D 1S/C12H15NO6S/c13-5-1-3-6(4-2-5)20-12-9(16)7(14)8(15)10(19-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8+,9-,10+,12+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,10,9,11,8,7,12,13,18,17,19,14,16,15,20/E:(1,2)(3,4)(17,18)/F:1,2,3,4,5,6,10,9,11,8,7,12,13,18,17,19,16,14,15,20/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;s5;d7;s8s12;s7;s9;s10;s11;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1654,3.1219,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4853,2.7376,0;5.3383,3.5911,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI193549_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193549_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193549_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193549_s0.sdf

Formula	C₁₂H₁₅NO₆S
MW	301.31
InChIKey	GUCRMDNXKXTARL-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-0.1657
PSA	158.54
MR	70.8306
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.82448
PM7_Total_Energy_ev	-3811.34263
PM7_Electronic_Energy_ev	-25470.4176
PM7_Dipole_Debye	4.48522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	289.12
PM7_COSMO_Volue_cubic_ang	328.16
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	2.2533541512687854
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(4-aminophenyl)sulfanyl-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1N)SC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@H](Sc2ccc(cc2)N)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C12H15NO6S/c13-5-1-3-6(4-2-5)20-12-9(16)7(14)8(15)10(19-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/f/h17H
InChI_3D	1S/C12H15NO6S/c13-5-1-3-6(4-2-5)20-12-9(16)7(14)8(15)10(19-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8+,9-,10+,12+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,10,9,11,8,7,12,13,18,17,19,14,16,15,20/E:(1,2)(3,4)(17,18)/F:1,2,3,4,5,6,10,9,11,8,7,12,13,18,17,19,16,14,15,20/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;s5;d7;s8s12;s7;s9;s10;s11;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.1654,3.1219,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.4853,2.7376,0;5.3383,3.5911,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI193549_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193549_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193549_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193549_s0.sdf