CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111734_t0 (12810)

Formula C₁₃H₁₇N₃O₂S

MW 279.36

InChIKey HZHOPJIZCQDHMZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.2243

PSA 83.23

MR 76.0834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.92355

PM7_Total_Energy_ev -3151.8973

PM7_Electronic_Energy_ev -22263.47726

PM7_Dipole_Debye 7.74428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 280.54

PM7_COSMO_Volue_cubic_ang 331

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 2.2745133642588913

OPENEYE_Name ~{N}-[3-(1~{H}-imidazol-4-ylmethyl)-2-methyl-phenyl]ethanesulfonamide

SMILES c1cc(c(c(c1)NS(=O)(=O)CC)C)Cc2c[nH]cn2

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1C)Cc1nc[nH]c1

InChI 1/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:11,10,13,1,2,3,12,4,5,7,6,9,8,15,14,16,17,18,19/E:(17,18)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d4;s7;;s6s9;s11;d5s9;s4s5;s8;;;s13s16d17d18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;/rC:-2.4582,-3.2697,0;-1.8658,-2.464,0;-2.0519,-4.1891,0;;1.6196,0,0;-.8712,-2.5684,0;-.4649,-3.4878,0;-1.0532,-4.3028,0;.3065,-.9519,0;.5296,-3.5922,0;-2.1159,-8.3256,0;-.2824,-1.7601,0;-1.5259,-7.5183,0;1.3079,-.9519,0;.8072,.5907,0;-.3458,-5.9035,0;-.1285,-7.3009,0;-1.7433,-6.1208,0;-.9359,-6.7109,0;-2.9552,-3.2153,0;-2.0679,-2.0066,0;-2.3481,-4.5919,0;-.4756,.1543,0;2.0953,.1539,0;.4774,-4.0894,0;.5818,-3.0949,0;1.0269,-3.6443,0;-2.5196,-8.0306,0;-1.7122,-8.6207,0;-2.4109,-8.7293,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.1222,-7.8133,0;-1.9296,-7.2232,0;.8064,1.0907,0;.1513,-5.9571,0;

Duplicates CHEMBL111734_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t0.sdf

Formula	C₁₃H₁₇N₃O₂S
MW	279.36
InChIKey	HZHOPJIZCQDHMZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.2243
PSA	83.23
MR	76.0834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.92355
PM7_Total_Energy_ev	-3151.8973
PM7_Electronic_Energy_ev	-22263.47726
PM7_Dipole_Debye	7.74428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	280.54
PM7_COSMO_Volue_cubic_ang	331
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	2.2745133642588913
OPENEYE_Name	~{N}-[3-(1~{H}-imidazol-4-ylmethyl)-2-methyl-phenyl]ethanesulfonamide
SMILES	c1cc(c(c(c1)NS(=O)(=O)CC)C)Cc2c[nH]cn2
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1C)Cc1nc[nH]c1
InChI	1/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:11,10,13,1,2,3,12,4,5,7,6,9,8,15,14,16,17,18,19/E:(17,18)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d4;s7;;s6s9;s11;d5s9;s4s5;s8;;;s13s16d17d18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;/rC:-2.4582,-3.2697,0;-1.8658,-2.464,0;-2.0519,-4.1891,0;;1.6196,0,0;-.8712,-2.5684,0;-.4649,-3.4878,0;-1.0532,-4.3028,0;.3065,-.9519,0;.5296,-3.5922,0;-2.1159,-8.3256,0;-.2824,-1.7601,0;-1.5259,-7.5183,0;1.3079,-.9519,0;.8072,.5907,0;-.3458,-5.9035,0;-.1285,-7.3009,0;-1.7433,-6.1208,0;-.9359,-6.7109,0;-2.9552,-3.2153,0;-2.0679,-2.0066,0;-2.3481,-4.5919,0;-.4756,.1543,0;2.0953,.1539,0;.4774,-4.0894,0;.5818,-3.0949,0;1.0269,-3.6443,0;-2.5196,-8.0306,0;-1.7122,-8.6207,0;-2.4109,-8.7293,0;-.6865,-1.4657,0;.1218,-2.0546,0;-1.1222,-7.8133,0;-1.9296,-7.2232,0;.8064,1.0907,0;.1513,-5.9571,0;
Duplicates	CHEMBL111734_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t0.sdf