CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109825_s0 (10584)

Formula C₁₁H₁₃NO₇S

MW 303.29

InChIKey NUQNLONPCIGJKB-BRPDOHAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP -1.239

PSA 164.56

MR 65.5784

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.17574

PM7_Total_Energy_ev -3956.62652

PM7_Electronic_Energy_ev -26181.26525

PM7_Dipole_Debye 4.87494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 277.86

PM7_COSMO_Volue_cubic_ang 310.29

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -5.4145

PM7_Electronigativity_ev 5.4145

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 3.5695617009618896

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

SMILES c1cc(sc1)C(=O)NC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H](NC(=O)c2cccs2)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C11H13NO7S/c13-5-6(14)8(11(17)18)19-10(7(5)15)12-9(16)4-2-1-3-20-4/h1-3,5-8,10,13-15H,(H,12,16)(H,17,18)/f/h12,17H

InChI_3D 1S/C11H13NO7S/c13-5-6(14)8(11(17)18)19-10(7(5)15)12-9(16)4-2-1-3-20-4/h1-3,5-8,10,13-15H,(H,12,16)(H,17,18)/t5-,6+,7-,8-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,8,10,7,5,11,6,12,18,17,19,13,14,16,15,20/E:(17,18)/F:1,2,3,4,9,8,10,7,5,11,6,12,18,17,19,13,16,14,15,20/rA:33cCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;s7;s8;s9;s10;s5s11;d5;d6;s7s11;s6;s8;s9;s10;s3s4;s1;s2;s3;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;/rC:.9818,5.7687,0;.3632,4.981,0;1.9196,5.4218,0;.9192,4.1479,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8856,4.422,0;.8458,6.2498,0;-.1364,5.0004,0;2.3347,5.7006,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.706,2.5259,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates CHEMBL109825_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109825_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109825_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109825_s0.sdf

Formula	C₁₁H₁₃NO₇S
MW	303.29
InChIKey	NUQNLONPCIGJKB-BRPDOHAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	-1.239
PSA	164.56
MR	65.5784
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.17574
PM7_Total_Energy_ev	-3956.62652
PM7_Electronic_Energy_ev	-26181.26525
PM7_Dipole_Debye	4.87494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	277.86
PM7_COSMO_Volue_cubic_ang	310.29
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-5.4145
PM7_Electronigativity_ev	5.4145
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	3.5695617009618896
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(thiophene-2-carbonylamino)tetrahydropyran-2-carboxylic acid
SMILES	c1cc(sc1)C(=O)NC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](NC(=O)c2cccs2)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C11H13NO7S/c13-5-6(14)8(11(17)18)19-10(7(5)15)12-9(16)4-2-1-3-20-4/h1-3,5-8,10,13-15H,(H,12,16)(H,17,18)/f/h12,17H
InChI_3D	1S/C11H13NO7S/c13-5-6(14)8(11(17)18)19-10(7(5)15)12-9(16)4-2-1-3-20-4/h1-3,5-8,10,13-15H,(H,12,16)(H,17,18)/t5-,6+,7-,8-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,8,10,7,5,11,6,12,18,17,19,13,14,16,15,20/E:(17,18)/F:1,2,3,4,9,8,10,7,5,11,6,12,18,17,19,13,16,14,15,20/rA:33cCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;s7;s8;s9;s10;s5s11;d5;d6;s7s11;s6;s8;s9;s10;s3s4;s1;s2;s3;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;/rC:.9818,5.7687,0;.3632,4.981,0;1.9196,5.4218,0;.9192,4.1479,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8856,4.422,0;.8458,6.2498,0;-.1364,5.0004,0;2.3347,5.7006,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.706,2.5259,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	CHEMBL109825_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109825_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109825_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109825_s0.sdf