CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107123_t0 (7570)

Formula C₂₀H₂₃N₃O₂S

MW 369.48

InChIKey CXOGPHLZYDQGML-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

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 3.39

logP 4.9907

PSA 83.23

MR 104.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.12861

PM7_Total_Energy_ev -4092.21989

PM7_Electronic_Energy_ev -30787.19989

PM7_Dipole_Debye 4.50921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 404.8

PM7_COSMO_Volue_cubic_ang 448.23

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.5403402659875494

OPENEYE_Name ~{N}-[4-(1~{H}-imidazol-4-yl)butyl]-1-(4-phenylphenyl)methanesulfonamide

SMILES c1ccc(cc1)c2ccc(cc2)CS(=O)(=O)NCCCCc3c[nH]cn3

Canonical_SMILES O=S(=O)(Cc1ccc(cc1)c1ccccc1)NCCCCc1c[nH]cn1

InChI 1/C20H23N3O2S/c24-26(25,23-13-5-4-8-20-14-21-16-22-20)15-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,23H,4-5,8,13,15H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H23N3O2S/c24-26(25,23-13-5-4-8-20-14-21-16-22-20)15-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,23H,4-5,8,13,15H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,18,19,4,5,17,8,9,6,7,20,10,16,11,14,12,13,15,22,21,23,24,25,26/E:(2,3)(6,7)(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;d10;s14;s15;s17;s18;s19;d11s15;s10s11;s20;;;s16s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:.6148,-12.3248,0;-.3799,-12.2218,0;1.2061,-11.5182,0;-.7875,-11.303,0;.7984,-10.5994,0;-1.6007,-9.47,0;-.0147,-8.7665,0;-2.0083,-8.5512,0;-.4224,-7.8476,0;;1.6196,0,0;-.2004,-10.4871,0;-.606,-9.573,0;-1.4212,-7.7353,0;.3065,-.9519,0;-1.8267,-6.8212,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;.8176,-12.7818,0;-.6737,-12.6263,0;1.7032,-11.5719,0;-1.2849,-11.2515,0;1.094,-10.1961,0;-1.8945,-9.8746,0;.4824,-8.8201,0;-2.5057,-8.4997,0;-.1267,-7.4444,0;-.4756,.1543,0;2.0953,.1539,0;-2.2838,-7.024,0;-1.3697,-6.6185,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-3.135,-4.9402,0;

Duplicates CHEMBL107123_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t0.sdf

Formula	C₂₀H₂₃N₃O₂S
MW	369.48
InChIKey	CXOGPHLZYDQGML-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
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	3.39
logP	4.9907
PSA	83.23
MR	104.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.12861
PM7_Total_Energy_ev	-4092.21989
PM7_Electronic_Energy_ev	-30787.19989
PM7_Dipole_Debye	4.50921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	404.8
PM7_COSMO_Volue_cubic_ang	448.23
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.5403402659875494
OPENEYE_Name	~{N}-[4-(1~{H}-imidazol-4-yl)butyl]-1-(4-phenylphenyl)methanesulfonamide
SMILES	c1ccc(cc1)c2ccc(cc2)CS(=O)(=O)NCCCCc3c[nH]cn3
Canonical_SMILES	O=S(=O)(Cc1ccc(cc1)c1ccccc1)NCCCCc1c[nH]cn1
InChI	1/C20H23N3O2S/c24-26(25,23-13-5-4-8-20-14-21-16-22-20)15-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,23H,4-5,8,13,15H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H23N3O2S/c24-26(25,23-13-5-4-8-20-14-21-16-22-20)15-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,23H,4-5,8,13,15H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,18,19,4,5,17,8,9,6,7,20,10,16,11,14,12,13,15,22,21,23,24,25,26/E:(2,3)(6,7)(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;d10;s14;s15;s17;s18;s19;d11s15;s10s11;s20;;;s16s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:.6148,-12.3248,0;-.3799,-12.2218,0;1.2061,-11.5182,0;-.7875,-11.303,0;.7984,-10.5994,0;-1.6007,-9.47,0;-.0147,-8.7665,0;-2.0083,-8.5512,0;-.4224,-7.8476,0;;1.6196,0,0;-.2004,-10.4871,0;-.606,-9.573,0;-1.4212,-7.7353,0;.3065,-.9519,0;-1.8267,-6.8212,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-2.2323,-5.9072,0;.8176,-12.7818,0;-.6737,-12.6263,0;1.7032,-11.5719,0;-1.2849,-11.2515,0;1.094,-10.1961,0;-1.8945,-9.8746,0;.4824,-8.8201,0;-2.5057,-8.4997,0;-.1267,-7.4444,0;-.4756,.1543,0;2.0953,.1539,0;-2.2838,-7.024,0;-1.3697,-6.6185,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-3.135,-4.9402,0;
Duplicates	CHEMBL107123_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t0.sdf