CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103483 (3587)

Formula C₃₄H₂₆O₆S₂

MW 594.7

InChIKey IIAHZDUMDJZBMU-IPBZMTRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.98

logP 9.8657

PSA 125.5

MR 167.357

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.80859

PM7_Total_Energy_ev -6651.32188

PM7_Electronic_Energy_ev -65524.7308

PM7_Dipole_Debye 6.85621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 532.86

PM7_COSMO_Volue_cubic_ang 673.63

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 3.477737975019931

OPENEYE_Name 5-[4-(2-naphthyl)-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid

SMILES c1ccc2cc(ccc2c1)CCC=C(c3cccc4c3ccc(c4)S(=O)(=O)O)c5cccc6c5ccc(c6)S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)c1ccc2c(c1)cccc2C(=CCCc1ccc2c(c1)cccc2)c1cccc2c1ccc(c2)S(=O)(=O)O

InChI 1/C34H26O6S2/c35-41(36,37)28-16-18-30-26(21-28)9-4-12-32(30)34(11-3-6-23-14-15-24-7-1-2-8-25(24)20-23)33-13-5-10-27-22-29(42(38,39)40)17-19-31(27)33/h1-2,4-5,7-22H,3,6H2,(H,35,36,37)(H,38,39,40)/f/h35,38H

InChI_3D 1S/C34H26O6S2/c35-41(36,37)28-16-18-30-26(21-28)9-4-12-32(30)34(11-3-6-23-14-15-24-7-1-2-8-25(24)20-23)33-13-5-10-27-22-29(42(38,39)40)17-19-31(27)33/h1-2,4-5,7-22H,3,6H2,(H,35,36,37)(H,38,39,40)

AuxInfo 1/1/N:1,2,34,3,4,33,5,6,7,8,31,12,13,14,9,15,16,10,11,17,18,19,28,20,21,22,23,29,30,24,25,26,27,32,35,36,39,37,38,40,41,42/E:(4,5)(9,10)(12,13)(16,17)(18,19)(21,22)(26,27)(28,29)(30,31)(32,33)(35,36,37,38,39,40)(41,42)/gE:(1,2)/F:1,2,34,3,4,33,5,6,7,8,31,12,13,14,9,15,16,10,11,17,18,19,28,20,21,22,23,29,30,24,25,26,27,32,39,35,36,40,37,38,41,42/E:(4,5)(9,10)(12,13)(16,17)(18,19)(21,22)(26,27)(28,29)(30,31)(32,33)(35,38)(36,37,39,40)(41,42)/CRV:41.6,42.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;;s3;s4;d9;d10;d11;;;;d5s9;d6s17s20;s7s18;s8s19;s10d22;s11d23;d12s24;d13s25;s14d17;s15d18;s16d19;;s26s27d31;s28;s31s33;;;;;;;s29d35d36s39;s30d37d38s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s33;s33;s34;s34;s39;s40;/rC:;0,1.0057,0;10.1887,2.8843,0;6.0698,-1.2446,0;.8679,-.4978,0;.8679,1.5135,0;10.1945,3.8898,0;6.9377,-1.7525,0;2.6038,-.4989,0;7.5838,4.3871,0;8.6737,.2598,0;9.3177,2.3815,0;6.0699,-.2389,0;3.4748,.0022,0;7.5823,5.3919,0;9.5447,-.2413,0;2.6012,1.5124,0;9.327,5.3904,0;8.671,-1.7515,0;1.7371,0,0;1.7358,1.0057,0;9.3208,4.3876,0;7.8056,-1.2447,0;8.4492,3.8859,0;7.807,-.239,0;8.4526,2.8842,0;6.9378,.2588,0;3.4735,1.0079,0;8.454,5.8936,0;9.5433,-1.247,0;6.0712,2.5086,0;6.9373,2.0088,0;4.3394,1.5081,0;5.2053,2.0084,0;9.4543,6.8933,0;7.4543,6.8939,0;9.9089,-2.6131,0;10.9095,-.8814,0;8.4546,7.8936,0;11.2751,-2.2476,0;8.4543,6.8936,0;10.4092,-1.7473,0;-.4327,-.2506,0;-.4337,1.2544,0;10.6209,2.633,0;5.6361,-1.4933,0;.8677,-.9978,0;.8679,2.0135,0;10.6276,4.1398,0;6.9377,-2.2525,0;2.6037,-.9989,0;7.1508,4.137,0;8.6737,.7598,0;9.3169,1.8815,0;5.6372,.0117,0;3.9078,-.2479,0;7.1493,5.6419,0;9.9777,.0087,0;2.5999,2.0124,0;9.7607,5.6392,0;8.6696,-2.2515,0;6.071,3.0086,0;4.0893,1.9411,0;4.5895,1.0752,0;5.4554,1.5754,0;4.9552,2.4413,0;8.8877,8.1435,0;11.2749,-2.7476,0;

Duplicates CHEMBL103483

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103483.sdf

Formula	C₃₄H₂₆O₆S₂
MW	594.7
InChIKey	IIAHZDUMDJZBMU-IPBZMTRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.98
logP	9.8657
PSA	125.5
MR	167.357
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.80859
PM7_Total_Energy_ev	-6651.32188
PM7_Electronic_Energy_ev	-65524.7308
PM7_Dipole_Debye	6.85621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	532.86
PM7_COSMO_Volue_cubic_ang	673.63
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	3.477737975019931
OPENEYE_Name	5-[4-(2-naphthyl)-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
SMILES	c1ccc2cc(ccc2c1)CCC=C(c3cccc4c3ccc(c4)S(=O)(=O)O)c5cccc6c5ccc(c6)S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)c1ccc2c(c1)cccc2C(=CCCc1ccc2c(c1)cccc2)c1cccc2c1ccc(c2)S(=O)(=O)O
InChI	1/C34H26O6S2/c35-41(36,37)28-16-18-30-26(21-28)9-4-12-32(30)34(11-3-6-23-14-15-24-7-1-2-8-25(24)20-23)33-13-5-10-27-22-29(42(38,39)40)17-19-31(27)33/h1-2,4-5,7-22H,3,6H2,(H,35,36,37)(H,38,39,40)/f/h35,38H
InChI_3D	1S/C34H26O6S2/c35-41(36,37)28-16-18-30-26(21-28)9-4-12-32(30)34(11-3-6-23-14-15-24-7-1-2-8-25(24)20-23)33-13-5-10-27-22-29(42(38,39)40)17-19-31(27)33/h1-2,4-5,7-22H,3,6H2,(H,35,36,37)(H,38,39,40)
AuxInfo	1/1/N:1,2,34,3,4,33,5,6,7,8,31,12,13,14,9,15,16,10,11,17,18,19,28,20,21,22,23,29,30,24,25,26,27,32,35,36,39,37,38,40,41,42/E:(4,5)(9,10)(12,13)(16,17)(18,19)(21,22)(26,27)(28,29)(30,31)(32,33)(35,36,37,38,39,40)(41,42)/gE:(1,2)/F:1,2,34,3,4,33,5,6,7,8,31,12,13,14,9,15,16,10,11,17,18,19,28,20,21,22,23,29,30,24,25,26,27,32,39,35,36,40,37,38,41,42/E:(4,5)(9,10)(12,13)(16,17)(18,19)(21,22)(26,27)(28,29)(30,31)(32,33)(35,38)(36,37,39,40)(41,42)/CRV:41.6,42.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;;s3;s4;d9;d10;d11;;;;d5s9;d6s17s20;s7s18;s8s19;s10d22;s11d23;d12s24;d13s25;s14d17;s15d18;s16d19;;s26s27d31;s28;s31s33;;;;;;;s29d35d36s39;s30d37d38s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s33;s33;s34;s34;s39;s40;/rC:;0,1.0057,0;10.1887,2.8843,0;6.0698,-1.2446,0;.8679,-.4978,0;.8679,1.5135,0;10.1945,3.8898,0;6.9377,-1.7525,0;2.6038,-.4989,0;7.5838,4.3871,0;8.6737,.2598,0;9.3177,2.3815,0;6.0699,-.2389,0;3.4748,.0022,0;7.5823,5.3919,0;9.5447,-.2413,0;2.6012,1.5124,0;9.327,5.3904,0;8.671,-1.7515,0;1.7371,0,0;1.7358,1.0057,0;9.3208,4.3876,0;7.8056,-1.2447,0;8.4492,3.8859,0;7.807,-.239,0;8.4526,2.8842,0;6.9378,.2588,0;3.4735,1.0079,0;8.454,5.8936,0;9.5433,-1.247,0;6.0712,2.5086,0;6.9373,2.0088,0;4.3394,1.5081,0;5.2053,2.0084,0;9.4543,6.8933,0;7.4543,6.8939,0;9.9089,-2.6131,0;10.9095,-.8814,0;8.4546,7.8936,0;11.2751,-2.2476,0;8.4543,6.8936,0;10.4092,-1.7473,0;-.4327,-.2506,0;-.4337,1.2544,0;10.6209,2.633,0;5.6361,-1.4933,0;.8677,-.9978,0;.8679,2.0135,0;10.6276,4.1398,0;6.9377,-2.2525,0;2.6037,-.9989,0;7.1508,4.137,0;8.6737,.7598,0;9.3169,1.8815,0;5.6372,.0117,0;3.9078,-.2479,0;7.1493,5.6419,0;9.9777,.0087,0;2.5999,2.0124,0;9.7607,5.6392,0;8.6696,-2.2515,0;6.071,3.0086,0;4.0893,1.9411,0;4.5895,1.0752,0;5.4554,1.5754,0;4.9552,2.4413,0;8.8877,8.1435,0;11.2749,-2.7476,0;
Duplicates	CHEMBL103483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103483.sdf