CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110860_t0 (11762)

Formula C₁₁H₁₃N₃O₄S₂

MW 315.36

InChIKey NBKLEGRCBQUKCX-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 3.2387

PSA 125.75

MR 73.6024

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.27023

PM7_Total_Energy_ev -3619.07592

PM7_Electronic_Energy_ev -24388.20062

PM7_Dipole_Debye 8.85029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 288.57

PM7_COSMO_Volue_cubic_ang 335.83

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.860103287042222

OPENEYE_Name ~{N}-[3-(1~{H}-imidazol-4-ylsulfonyl)phenyl]ethanesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)c2c[nH]cn2)NS(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1)S(=O)(=O)c1nc[nH]c1

InChI 1/C11H13N3O4S2/c1-2-19(15,16)14-9-4-3-5-10(6-9)20(17,18)11-7-12-8-13-11/h3-8,14H,2H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H13N3O4S2/c1-2-19(15,16)14-9-4-3-5-10(6-9)20(17,18)11-7-12-8-13-11/h3-8,14H,2H2,1H3,(H,12,13)

AuxInfo 1/1/N:10,11,1,2,3,4,5,6,7,8,9,13,12,14,17,18,15,16,20,19/E:(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:33nCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;;s10;d6s9;s5s6;s7;;;;;s8s9d15d16;s11s14d17d18;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;s14;/rC:-1.061,-4.302,0;-2.0551,-4.1933,0;-.469,-3.4895,0;-1.8713,-2.4679,0;;1.6196,0,0;-2.4632,-3.2803,0;-.8712,-2.5684,0;.3065,-.9519,0;-5.4242,-.3571,0;-5.0174,-1.2706,0;1.3079,-.9519,0;.8072,.5907,0;-4.2037,-3.0976,0;.5259,-2.349,0;-1.0906,-1.1713,0;-5.524,-2.591,0;-3.697,-1.7773,0;-.2824,-1.7601,0;-4.6105,-2.1841,0;-.8589,-4.7593,0;-2.3495,-4.5974,0;.028,-3.5439,0;-2.0754,-2.0114,0;-.4756,.1543,0;2.0953,.1539,0;-4.9675,-.1537,0;-5.881,-.5605,0;-5.6277,.0996,0;-5.4741,-1.474,0;-4.5606,-1.0672,0;.8064,1.0907,0;-4.4975,-3.5022,0;

Duplicates CHEMBL110860_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t0.sdf

Formula	C₁₁H₁₃N₃O₄S₂
MW	315.36
InChIKey	NBKLEGRCBQUKCX-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	3.2387
PSA	125.75
MR	73.6024
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.27023
PM7_Total_Energy_ev	-3619.07592
PM7_Electronic_Energy_ev	-24388.20062
PM7_Dipole_Debye	8.85029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	288.57
PM7_COSMO_Volue_cubic_ang	335.83
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.860103287042222
OPENEYE_Name	~{N}-[3-(1~{H}-imidazol-4-ylsulfonyl)phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)c2c[nH]cn2)NS(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1)S(=O)(=O)c1nc[nH]c1
InChI	1/C11H13N3O4S2/c1-2-19(15,16)14-9-4-3-5-10(6-9)20(17,18)11-7-12-8-13-11/h3-8,14H,2H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H13N3O4S2/c1-2-19(15,16)14-9-4-3-5-10(6-9)20(17,18)11-7-12-8-13-11/h3-8,14H,2H2,1H3,(H,12,13)
AuxInfo	1/1/N:10,11,1,2,3,4,5,6,7,8,9,13,12,14,17,18,15,16,20,19/E:(15,16)(17,18)/F:m/E:m/CRV:19.6,20.6/rA:33nCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;;s10;d6s9;s5s6;s7;;;;;s8s9d15d16;s11s14d17d18;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;s14;/rC:-1.061,-4.302,0;-2.0551,-4.1933,0;-.469,-3.4895,0;-1.8713,-2.4679,0;;1.6196,0,0;-2.4632,-3.2803,0;-.8712,-2.5684,0;.3065,-.9519,0;-5.4242,-.3571,0;-5.0174,-1.2706,0;1.3079,-.9519,0;.8072,.5907,0;-4.2037,-3.0976,0;.5259,-2.349,0;-1.0906,-1.1713,0;-5.524,-2.591,0;-3.697,-1.7773,0;-.2824,-1.7601,0;-4.6105,-2.1841,0;-.8589,-4.7593,0;-2.3495,-4.5974,0;.028,-3.5439,0;-2.0754,-2.0114,0;-.4756,.1543,0;2.0953,.1539,0;-4.9675,-.1537,0;-5.881,-.5605,0;-5.6277,.0996,0;-5.4741,-1.474,0;-4.5606,-1.0672,0;.8064,1.0907,0;-4.4975,-3.5022,0;
Duplicates	CHEMBL110860_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t0.sdf