CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104442 (4617)

Formula C₈H₁₁NO₆S₃

MW 313.36

InChIKey CBCCXWBWQDCXLH-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 2.5942

PSA 165.6

MR 64.1134

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.18741

PM7_Total_Energy_ev -3618.84471

PM7_Electronic_Energy_ev -21168.06106

PM7_Dipole_Debye 6.11222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev -1.492

PM7_COSMO_Area_square_ang 289.69

PM7_COSMO_Volue_cubic_ang 312.24

PM7_Electron_Affinity_ev 1.492

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.5785

PM7_Electronigativity_ev 5.5785

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.8076180411109752

OPENEYE_Name 2-[(5-sulfamoyl-2-thienyl)sulfonyl]ethyl acetate

SMILES c1cc(sc1S(=O)(=O)CCOC(=O)C)S(=O)(=O)N

Canonical_SMILES CC(=O)OCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N

InChI 1/C8H11NO6S3/c1-6(10)15-4-5-17(11,12)7-2-3-8(16-7)18(9,13)14/h2-3H,4-5H2,1H3,(H2,9,13,14)/f/h9H2

InChI_3D 1S/C8H11NO6S3/c1-6(10)15-4-5-17(11,12)7-2-3-8(16-7)18(9,13)14/h2-3H,4-5H2,1H3,(H2,9,13,14)

AuxInfo 1/1/N:6,1,2,7,8,5,3,4,9,10,11,12,13,14,15,16,17,18/E:(11,12)(13,14)/F:m/E:m/CRV:17.6,18.6/rA:29nCCCCCCCCNOOOOOOSSSHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s7;;d5;;;;;s5s7;s3s4;s3s8d11d12;s4s9d13d14;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0012,4.8568,0;-.6926,5.808,0;-.6404,3.1628,0;-.9491,2.2116,0;3.2163,1.5672,0;-1.9793,4.6485,0;-2.2089,1.5691,0;-1.5663,.3092,0;1.9571,2.211,0;2.5725,.308,0;-.3318,4.114,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.1682,5.9623,0;-.217,5.6537,0;-.5383,6.2836,0;-1.116,3.3171,0;-.1648,3.0085,0;-.4735,2.0573,0;-1.4247,2.3659,0;3.3209,2.0561,0;3.5874,1.2321,0;

Duplicates CHEMBL104442

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104442.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104442.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104442.sdf

Formula	C₈H₁₁NO₆S₃
MW	313.36
InChIKey	CBCCXWBWQDCXLH-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	2.5942
PSA	165.6
MR	64.1134
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.18741
PM7_Total_Energy_ev	-3618.84471
PM7_Electronic_Energy_ev	-21168.06106
PM7_Dipole_Debye	6.11222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	-1.492
PM7_COSMO_Area_square_ang	289.69
PM7_COSMO_Volue_cubic_ang	312.24
PM7_Electron_Affinity_ev	1.492
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.5785
PM7_Electronigativity_ev	5.5785
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.8076180411109752
OPENEYE_Name	2-[(5-sulfamoyl-2-thienyl)sulfonyl]ethyl acetate
SMILES	c1cc(sc1S(=O)(=O)CCOC(=O)C)S(=O)(=O)N
Canonical_SMILES	CC(=O)OCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N
InChI	1/C8H11NO6S3/c1-6(10)15-4-5-17(11,12)7-2-3-8(16-7)18(9,13)14/h2-3H,4-5H2,1H3,(H2,9,13,14)/f/h9H2
InChI_3D	1S/C8H11NO6S3/c1-6(10)15-4-5-17(11,12)7-2-3-8(16-7)18(9,13)14/h2-3H,4-5H2,1H3,(H2,9,13,14)
AuxInfo	1/1/N:6,1,2,7,8,5,3,4,9,10,11,12,13,14,15,16,17,18/E:(11,12)(13,14)/F:m/E:m/CRV:17.6,18.6/rA:29nCCCCCCCCNOOOOOOSSSHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s7;;d5;;;;;s5s7;s3s4;s3s8d11d12;s4s9d13d14;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0012,4.8568,0;-.6926,5.808,0;-.6404,3.1628,0;-.9491,2.2116,0;3.2163,1.5672,0;-1.9793,4.6485,0;-2.2089,1.5691,0;-1.5663,.3092,0;1.9571,2.211,0;2.5725,.308,0;-.3318,4.114,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.1682,5.9623,0;-.217,5.6537,0;-.5383,6.2836,0;-1.116,3.3171,0;-.1648,3.0085,0;-.4735,2.0573,0;-1.4247,2.3659,0;3.3209,2.0561,0;3.5874,1.2321,0;
Duplicates	CHEMBL104442
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104442.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104442.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104442.sdf