CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106731 (7135)

Formula C₂₅H₂₆Cl₂O₆S₂

MW 557.5

InChIKey YLSOYKKCZWGOAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.64

logP 6.792

PSA 129.5

MR 144.915

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.16532

PM7_Total_Energy_ev -6079.95282

PM7_Electronic_Energy_ev -56043.86509

PM7_Dipole_Debye 4.22604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 500.38

PM7_COSMO_Volue_cubic_ang 642.58

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 3.268518459978528

OPENEYE_Name methyl 6,6-bis(3-chloro-4-methoxy-5-methylsulfanylcarbonyl-phenyl)hex-5-enoate

SMILES c1c(cc(c(c1C(=O)SC)OC)Cl)C(=CCCCC(=O)OC)c2cc(c(c(c2)Cl)OC)C(=O)SC

Canonical_SMILES COC(=O)CCCC=C(c1cc(Cl)c(c(c1)C(=O)SC)OC)c1cc(Cl)c(c(c1)C(=O)SC)OC

InChI 1/C25H26Cl2O6S2/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3

InChI_3D 1S/C25H26Cl2O6S2/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3

AuxInfo 1/0/N:20,18,19,21,22,23,25,13,24,1,2,3,4,5,6,14,7,8,11,12,17,9,10,15,16,34,35,28,26,27,31,29,30,32,33/E:(2,3)(4,5)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(29,30)(32,33)(34,35)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;;s13;s17;s23s24;d15;d16;d17;s9s18;s10s19;s17s20;s15s21;s16s22;s11;s12;s1;s2;s3;s4;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-2.5949,-2.2563,0;-.8675,1.5027,0;-.8597,-2.2564,0;-.8675,.4975,0;-1.7303,-1.7538,0;.8675,.4975,0;-2.5978,-3.2563,0;.8675,1.5027,0;-1.7272,-3.7589,0;0,2.0104,0;-.8538,-3.2615,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7328,-.0038,0;-3.4645,-3.7551,0;-6.0607,-1.51,0;1.7379,3.0001,0;-.8656,-5.2615,0;-6.9246,-3.0113,0;.8646,-1.5025,0;-4.3327,-5.2538,0;-3.4648,-.0063,0;-5.1954,-1.0088,0;-4.3301,-.5075,0;2.5995,.495,0;-4.3298,-3.2538,0;-6.9275,-1.0113,0;1.735,2.0001,0;-1.7302,-4.7589,0;-6.0593,-2.51,0;1.7313,-1.0038,0;-3.466,-4.7551,0;0,3.0104,0;.0122,-3.7615,0;0,-.5,0;-3.0279,-2.0063,0;-1.3012,1.7514,0;-.4275,-2.0051,0;-2.6003,.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6144,-4.8292,0;-1.1169,-5.6937,0;-.4334,-5.5127,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-7.3572,-3.2619,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.0833,-5.6872,0;-4.5821,-4.8204,0;-4.7661,-5.5032,0;-3.2142,-.4389,0;-3.7155,.4264,0;-5.4461,-.5761,0;-4.9448,-1.4414,0;-4.0795,-.9402,0;-4.5808,-.0749,0;

Duplicates CHEMBL106731

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106731.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106731.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106731.sdf

Formula	C₂₅H₂₆Cl₂O₆S₂
MW	557.5
InChIKey	YLSOYKKCZWGOAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.64
logP	6.792
PSA	129.5
MR	144.915
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.16532
PM7_Total_Energy_ev	-6079.95282
PM7_Electronic_Energy_ev	-56043.86509
PM7_Dipole_Debye	4.22604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	500.38
PM7_COSMO_Volue_cubic_ang	642.58
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	3.268518459978528
OPENEYE_Name	methyl 6,6-bis(3-chloro-4-methoxy-5-methylsulfanylcarbonyl-phenyl)hex-5-enoate
SMILES	c1c(cc(c(c1C(=O)SC)OC)Cl)C(=CCCCC(=O)OC)c2cc(c(c(c2)Cl)OC)C(=O)SC
Canonical_SMILES	COC(=O)CCCC=C(c1cc(Cl)c(c(c1)C(=O)SC)OC)c1cc(Cl)c(c(c1)C(=O)SC)OC
InChI	1/C25H26Cl2O6S2/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
InChI_3D	1S/C25H26Cl2O6S2/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
AuxInfo	1/0/N:20,18,19,21,22,23,25,13,24,1,2,3,4,5,6,14,7,8,11,12,17,9,10,15,16,34,35,28,26,27,31,29,30,32,33/E:(2,3)(4,5)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(29,30)(32,33)(34,35)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;s7;s8;;;;;;;s13;s17;s23s24;d15;d16;d17;s9s18;s10s19;s17s20;s15s21;s16s22;s11;s12;s1;s2;s3;s4;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-2.5949,-2.2563,0;-.8675,1.5027,0;-.8597,-2.2564,0;-.8675,.4975,0;-1.7303,-1.7538,0;.8675,.4975,0;-2.5978,-3.2563,0;.8675,1.5027,0;-1.7272,-3.7589,0;0,2.0104,0;-.8538,-3.2615,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7328,-.0038,0;-3.4645,-3.7551,0;-6.0607,-1.51,0;1.7379,3.0001,0;-.8656,-5.2615,0;-6.9246,-3.0113,0;.8646,-1.5025,0;-4.3327,-5.2538,0;-3.4648,-.0063,0;-5.1954,-1.0088,0;-4.3301,-.5075,0;2.5995,.495,0;-4.3298,-3.2538,0;-6.9275,-1.0113,0;1.735,2.0001,0;-1.7302,-4.7589,0;-6.0593,-2.51,0;1.7313,-1.0038,0;-3.466,-4.7551,0;0,3.0104,0;.0122,-3.7615,0;0,-.5,0;-3.0279,-2.0063,0;-1.3012,1.7514,0;-.4275,-2.0051,0;-2.6003,.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6144,-4.8292,0;-1.1169,-5.6937,0;-.4334,-5.5127,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-7.3572,-3.2619,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;-4.0833,-5.6872,0;-4.5821,-4.8204,0;-4.7661,-5.5032,0;-3.2142,-.4389,0;-3.7155,.4264,0;-5.4461,-.5761,0;-4.9448,-1.4414,0;-4.0795,-.9402,0;-4.5808,-.0749,0;
Duplicates	CHEMBL106731
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106731.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106731.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106731.sdf