CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110432 (11276)

Formula C₂₆H₃₂N₂O₂S₂

MW 468.67

InChIKey YALPHTGEBAKGSV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8

logP 9.027

PSA 95.68

MR 138.852

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.36424

PM7_Total_Energy_ev -4941.45877

PM7_Electronic_Energy_ev -48709.92797

PM7_Dipole_Debye 7.92484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 432.12

PM7_COSMO_Volue_cubic_ang 597

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.174895576849854

OPENEYE_Name (~{E})-~{N}-(4,5-diphenylthiazol-2-yl)undec-1-ene-1-sulfonamide

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=CCCCCCCCCC)c3ccccc3

Canonical_SMILES CCCCCCCCC/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1

InChI 1/C26H32N2O2S2/c1-2-3-4-5-6-7-8-9-16-21-32(29,30)28-26-27-24(22-17-12-10-13-18-22)25(31-26)23-19-14-11-15-20-23/h10-21H,2-9H2,1H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H32N2O2S2/c1-2-3-4-5-6-7-8-9-16-21-32(29,30)28-26-27-24(22-17-12-10-13-18-22)25(31-26)23-19-14-11-15-20-23/h10-21H,2-9H2,1H3,(H,27,28)/b21-16+

AuxInfo 1/1/N:18,20,22,24,26,25,23,21,19,1,2,3,4,5,6,16,7,8,9,10,17,11,12,13,14,15,27,28,29,30,31,32/E:(12,13)(14,15)(17,18)(19,20)(29,30)/F:m/E:m/CRV:32.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;;;w16;;s16;s18;s19;s20;s21;s22;s23;s24s25;s13d15;s15;;;s14s15;s17s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;;-.3065,.9519,0;1.3131,.9519,0;4.7005,.2272,0;3.7491,-.0806,0;11.3808,-5.8039,0;5.4428,-.4429,0;10.6386,-5.1338,0;6.1851,-1.1131,0;9.8963,-4.4636,0;6.9273,-1.7832,0;9.1541,-3.7935,0;7.6696,-2.4533,0;8.4118,-3.1234,0;1.0014,0,0;2.2646,1.2597,0;3.6769,1.3318,0;2.3367,-.1527,0;.5007,1.5426,0;3.0068,.5895,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.8051,.7161,0;3.6445,-.5695,0;11.0458,-6.175,0;11.7159,-5.4327,0;11.752,-6.1389,0;5.1077,-.8141,0;5.7779,-.0718,0;10.9737,-4.7626,0;10.3035,-5.5049,0;5.85,-1.4842,0;6.5201,-.7419,0;10.2314,-4.0925,0;9.5613,-4.8348,0;6.5923,-2.1543,0;7.2624,-1.412,0;9.4891,-3.4224,0;8.819,-4.1647,0;7.3345,-2.8244,0;8.0046,-2.0822,0;8.7469,-2.7523,0;8.0768,-3.4945,0;2.3692,1.7486,0;

Duplicates CHEMBL110432

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110432.sdf

Formula	C₂₆H₃₂N₂O₂S₂
MW	468.67
InChIKey	YALPHTGEBAKGSV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8
logP	9.027
PSA	95.68
MR	138.852
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.36424
PM7_Total_Energy_ev	-4941.45877
PM7_Electronic_Energy_ev	-48709.92797
PM7_Dipole_Debye	7.92484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	432.12
PM7_COSMO_Volue_cubic_ang	597
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.174895576849854
OPENEYE_Name	(~{E})-~{N}-(4,5-diphenylthiazol-2-yl)undec-1-ene-1-sulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=CCCCCCCCCC)c3ccccc3
Canonical_SMILES	CCCCCCCCC/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1
InChI	1/C26H32N2O2S2/c1-2-3-4-5-6-7-8-9-16-21-32(29,30)28-26-27-24(22-17-12-10-13-18-22)25(31-26)23-19-14-11-15-20-23/h10-21H,2-9H2,1H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H32N2O2S2/c1-2-3-4-5-6-7-8-9-16-21-32(29,30)28-26-27-24(22-17-12-10-13-18-22)25(31-26)23-19-14-11-15-20-23/h10-21H,2-9H2,1H3,(H,27,28)/b21-16+
AuxInfo	1/1/N:18,20,22,24,26,25,23,21,19,1,2,3,4,5,6,16,7,8,9,10,17,11,12,13,14,15,27,28,29,30,31,32/E:(12,13)(14,15)(17,18)(19,20)(29,30)/F:m/E:m/CRV:32.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;;;w16;;s16;s18;s19;s20;s21;s22;s23;s24s25;s13d15;s15;;;s14s15;s17s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;;-.3065,.9519,0;1.3131,.9519,0;4.7005,.2272,0;3.7491,-.0806,0;11.3808,-5.8039,0;5.4428,-.4429,0;10.6386,-5.1338,0;6.1851,-1.1131,0;9.8963,-4.4636,0;6.9273,-1.7832,0;9.1541,-3.7935,0;7.6696,-2.4533,0;8.4118,-3.1234,0;1.0014,0,0;2.2646,1.2597,0;3.6769,1.3318,0;2.3367,-.1527,0;.5007,1.5426,0;3.0068,.5895,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;4.8051,.7161,0;3.6445,-.5695,0;11.0458,-6.175,0;11.7159,-5.4327,0;11.752,-6.1389,0;5.1077,-.8141,0;5.7779,-.0718,0;10.9737,-4.7626,0;10.3035,-5.5049,0;5.85,-1.4842,0;6.5201,-.7419,0;10.2314,-4.0925,0;9.5613,-4.8348,0;6.5923,-2.1543,0;7.2624,-1.412,0;9.4891,-3.4224,0;8.819,-4.1647,0;7.3345,-2.8244,0;8.0046,-2.0822,0;8.7469,-2.7523,0;8.0768,-3.4945,0;2.3692,1.7486,0;
Duplicates	CHEMBL110432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110432.sdf