CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195342 (2538043)

Formula C₁₁H₁₅NO₅S

MW 273.3

InChIKey JUOYEGAGEDKPEN-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP -0.3037

PSA 127.26

MR 63.8066

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.35496

PM7_Total_Energy_ev -3392.92968

PM7_Electronic_Energy_ev -22040.57419

PM7_Dipole_Debye 6.9643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 271.32

PM7_COSMO_Volue_cubic_ang 297.9

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.2565

PM7_Electronigativity_ev 5.2565

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 3.355287462052216

OPENEYE_Name ~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]thiophene-2-carboxamide

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

Canonical_SMILES O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)NC(=O)c1cccs1

InChI 1/C11H15NO5S/c1-5-7(13)8(14)9(15)11(17-5)12-10(16)6-3-2-4-18-6/h2-5,7-9,11,13-15H,1H3,(H,12,16)/f/h12H

InChI_3D 1S/C11H15NO5S/c1-5-7(13)8(14)9(15)11(17-5)12-10(16)6-3-2-4-18-6/h2-5,7-9,11,13-15H,1H3,(H,12,16)/t5-,7+,8+,9-,11-/m0/s1

AuxInfo 1/1/N:11,1,2,3,9,4,7,6,8,5,10,12,16,15,17,13,14,18/F:m/rA:33cCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;s6;s7;s8;s9;s5s10;d5;s9s10;s6;s7;s8;s3s4;s1;s2;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s15;s16;s17;/rC:.9818,5.7687,0;.3632,4.981,0;1.9196,5.4218,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.8856,4.422,0;.8458,6.2498,0;-.1364,5.0004,0;2.3347,5.7006,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates CHEMBL5195342

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195342.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195342.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195342.sdf

Formula	C₁₁H₁₅NO₅S
MW	273.3
InChIKey	JUOYEGAGEDKPEN-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	-0.3037
PSA	127.26
MR	63.8066
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.35496
PM7_Total_Energy_ev	-3392.92968
PM7_Electronic_Energy_ev	-22040.57419
PM7_Dipole_Debye	6.9643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	271.32
PM7_COSMO_Volue_cubic_ang	297.9
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.2565
PM7_Electronigativity_ev	5.2565
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	3.355287462052216
OPENEYE_Name	~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]thiophene-2-carboxamide
SMILES	c1cc(sc1)C(=O)NC2C(C(C(C(O2)C)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O)O)C)NC(=O)c1cccs1
InChI	1/C11H15NO5S/c1-5-7(13)8(14)9(15)11(17-5)12-10(16)6-3-2-4-18-6/h2-5,7-9,11,13-15H,1H3,(H,12,16)/f/h12H
InChI_3D	1S/C11H15NO5S/c1-5-7(13)8(14)9(15)11(17-5)12-10(16)6-3-2-4-18-6/h2-5,7-9,11,13-15H,1H3,(H,12,16)/t5-,7+,8+,9-,11-/m0/s1
AuxInfo	1/1/N:11,1,2,3,9,4,7,6,8,5,10,12,16,15,17,13,14,18/F:m/rA:33cCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;s6;s7;s8;s9;s5s10;d5;s9s10;s6;s7;s8;s3s4;s1;s2;s3;s6;s7;s8;s9;s10;s11;s11;s11;s12;s15;s16;s17;/rC:.9818,5.7687,0;.3632,4.981,0;1.9196,5.4218,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;1.2132,2.441,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.8856,4.422,0;.8458,6.2498,0;-.1364,5.0004,0;2.3347,5.7006,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	CHEMBL5195342
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195342.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195342.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195342.sdf