CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108512 (9106)

Formula C₂₁H₁₈O₅S₂

MW 414.49

InChIKey GJJZKGZYUTXFMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.5111

PSA 106.29

MR 109.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.93668

PM7_Total_Energy_ev -4650.98283

PM7_Electronic_Energy_ev -38908.41898

PM7_Dipole_Debye 2.94236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 357.35

PM7_COSMO_Volue_cubic_ang 469.86

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 3.3103273640814224

OPENEYE_Name 3-(benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc4c(c3)ccs4)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1ccc2c(c1)ccs2)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C21H18O5S2/c1-21(2)18(13-4-7-16(8-5-13)28(3,23)24)19(20(22)26-21)25-15-6-9-17-14(12-15)10-11-27-17/h4-12H,1-3H3

InChI_3D 1S/C21H18O5S2/c1-21(2)18(13-4-7-16(8-5-13)28(3,23)24)19(20(22)26-21)25-15-6-9-17-14(12-15)10-11-27-17/h4-12H,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,3,5,6,4,7,9,8,11,10,12,14,13,15,16,17,18,22,23,24,26,25,27,28/E:(1,2)(4,5)(7,8)(23,24)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s7s8;s1d2;s3d8;s4d10;s5d6;s11;d15;s16;s15;s18;s18;;d17;;;s17s18;s12s16;s9s13;s14s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-3.96,-2.4298,0;-2.2625,-2.7882,0;0,1.0058,0;.868,1.5138,0;-4.1677,-3.4133,0;-2.4701,-3.7717,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.0085,-2.1222,0;;1.736,1.0058,0;-3.4238,-4.0892,0;-2.6469,-.41,0;-1.732,-.0025,0;-1.8393,.9917,0;-3.319,.3326,0;-4.736,1.3596,0;-3.9867,-.4118,0;-3.837,-6.0461,0;-1.096,1.6606,0;-2.652,-5.2743,0;-4.6088,-4.8611,0;-2.8171,1.2029,0;-.8653,-.5013,0;2.6938,1.3169,0;-3.6304,-5.0677,0;-4.3316,-2.0952,0;-1.7874,-2.6324,0;-.4337,1.2545,0;.868,2.0138,0;-4.6435,-3.567,0;-2.0971,-4.1047,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-4.4426,1.7644,0;-5.0294,.9547,0;-5.1409,1.653,0;-4.3589,-.0779,0;-3.6145,-.7456,0;-4.3206,-.784,0;-3.3478,-6.1494,0;-4.3262,-5.9428,0;-3.9403,-6.5353,0;

Duplicates CHEMBL108512

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108512.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108512.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108512.sdf

Formula	C₂₁H₁₈O₅S₂
MW	414.49
InChIKey	GJJZKGZYUTXFMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.5111
PSA	106.29
MR	109.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.93668
PM7_Total_Energy_ev	-4650.98283
PM7_Electronic_Energy_ev	-38908.41898
PM7_Dipole_Debye	2.94236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	357.35
PM7_COSMO_Volue_cubic_ang	469.86
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	3.3103273640814224
OPENEYE_Name	3-(benzothiophen-5-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc4c(c3)ccs4)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1ccc2c(c1)ccs2)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C21H18O5S2/c1-21(2)18(13-4-7-16(8-5-13)28(3,23)24)19(20(22)26-21)25-15-6-9-17-14(12-15)10-11-27-17/h4-12H,1-3H3
InChI_3D	1S/C21H18O5S2/c1-21(2)18(13-4-7-16(8-5-13)28(3,23)24)19(20(22)26-21)25-15-6-9-17-14(12-15)10-11-27-17/h4-12H,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,5,6,4,7,9,8,11,10,12,14,13,15,16,17,18,22,23,24,26,25,27,28/E:(1,2)(4,5)(7,8)(23,24)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s7s8;s1d2;s3d8;s4d10;s5d6;s11;d15;s16;s15;s18;s18;;d17;;;s17s18;s12s16;s9s13;s14s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-3.96,-2.4298,0;-2.2625,-2.7882,0;0,1.0058,0;.868,1.5138,0;-4.1677,-3.4133,0;-2.4701,-3.7717,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-3.0085,-2.1222,0;;1.736,1.0058,0;-3.4238,-4.0892,0;-2.6469,-.41,0;-1.732,-.0025,0;-1.8393,.9917,0;-3.319,.3326,0;-4.736,1.3596,0;-3.9867,-.4118,0;-3.837,-6.0461,0;-1.096,1.6606,0;-2.652,-5.2743,0;-4.6088,-4.8611,0;-2.8171,1.2029,0;-.8653,-.5013,0;2.6938,1.3169,0;-3.6304,-5.0677,0;-4.3316,-2.0952,0;-1.7874,-2.6324,0;-.4337,1.2545,0;.868,2.0138,0;-4.6435,-3.567,0;-2.0971,-4.1047,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-4.4426,1.7644,0;-5.0294,.9547,0;-5.1409,1.653,0;-4.3589,-.0779,0;-3.6145,-.7456,0;-4.3206,-.784,0;-3.3478,-6.1494,0;-4.3262,-5.9428,0;-3.9403,-6.5353,0;
Duplicates	CHEMBL108512
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108512.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108512.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108512.sdf