CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110860_t1 (11763)

Formula C₁₁H₁₃N₃O₄S₂

MW 315.36

InChIKey NBKLEGRCBQUKCX-NDKGDYFDNA-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 0.28

logP 3.2387

PSA 125.75

MR 73.6024

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.3787

PM7_Total_Energy_ev -3618.98284

PM7_Electronic_Energy_ev -23886.81084

PM7_Dipole_Debye 3.75808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 295.79

PM7_COSMO_Volue_cubic_ang 334.38

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -5.397

PM7_Electronigativity_ev 5.397

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 3.3152297974049625

OPENEYE_Name ~{N}-[3-(1~{H}-imidazol-5-ylsulfonyl)phenyl]ethanesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)c2cnc[nH]2)NS(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1)S(=O)(=O)c1[nH]cnc1

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/h13H

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;s6s9;s5d6;s7;;;;;s8s9d15d16;s11s14d17d18;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s14;/rC:-3.3801,2.8613,0;-4.1211,2.1897,0;-2.424,2.551,0;-2.9595,.9008,0;;1.3131,.9519,0;-3.9156,1.211,0;-2.2089,1.5692,0;-.3065,.9519,0;-4.0389,-2.3924,0;-4.2458,-1.4141,0;.5007,1.5426,0;1.0014,0,0;-4.6595,.5427,0;-.949,2.2117,0;-1.5663,.3094,0;-5.431,-.6426,0;-3.4743,-.2288,0;-1.2577,1.2606,0;-4.4526,-.4357,0;-3.485,3.3502,0;-4.5967,2.344,0;-2.0536,2.8869,0;-2.8568,.4114,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.5281,-2.4959,0;-3.5497,-2.289,0;-3.9355,-2.8816,0;-4.7349,-1.5175,0;-3.7566,-1.3106,0;.4999,2.0426,0;-5.1349,.6977,0;

Duplicates CHEMBL110860_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t1.sdf

Formula	C₁₁H₁₃N₃O₄S₂
MW	315.36
InChIKey	NBKLEGRCBQUKCX-NDKGDYFDNA-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	0.28
logP	3.2387
PSA	125.75
MR	73.6024
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.3787
PM7_Total_Energy_ev	-3618.98284
PM7_Electronic_Energy_ev	-23886.81084
PM7_Dipole_Debye	3.75808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	295.79
PM7_COSMO_Volue_cubic_ang	334.38
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-5.397
PM7_Electronigativity_ev	5.397
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	3.3152297974049625
OPENEYE_Name	~{N}-[3-(1~{H}-imidazol-5-ylsulfonyl)phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)c2cnc[nH]2)NS(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1)S(=O)(=O)c1[nH]cnc1
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/h13H
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;s6s9;s5d6;s7;;;;;s8s9d15d16;s11s14d17d18;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s14;/rC:-3.3801,2.8613,0;-4.1211,2.1897,0;-2.424,2.551,0;-2.9595,.9008,0;;1.3131,.9519,0;-3.9156,1.211,0;-2.2089,1.5692,0;-.3065,.9519,0;-4.0389,-2.3924,0;-4.2458,-1.4141,0;.5007,1.5426,0;1.0014,0,0;-4.6595,.5427,0;-.949,2.2117,0;-1.5663,.3094,0;-5.431,-.6426,0;-3.4743,-.2288,0;-1.2577,1.2606,0;-4.4526,-.4357,0;-3.485,3.3502,0;-4.5967,2.344,0;-2.0536,2.8869,0;-2.8568,.4114,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.5281,-2.4959,0;-3.5497,-2.289,0;-3.9355,-2.8816,0;-4.7349,-1.5175,0;-3.7566,-1.3106,0;.4999,2.0426,0;-5.1349,.6977,0;
Duplicates	CHEMBL110860_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110860_t1.sdf