CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193125_p0_t1 (2535588)

Formula C₂₆H₄₀NO₃S₂

MW 478.73

InChIKey JBVSKCDYQVXKIV-HMPHNEJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.4158

PSA 135.11

MR 142.763

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.74658

PM7_Total_Energy_ev -5153.08259

PM7_Electronic_Energy_ev -52842.90638

PM7_Dipole_Debye 4.07108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.655

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 473.9

PM7_COSMO_Volue_cubic_ang 640.28

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 11.655

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -7.721

PM7_Electronigativity_ev 7.721

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 7.576746441281139

OPENEYE_Name [(1~{R},2~{E},4~{R},7~{R},9~{E})-7-benzyl-4-isopropyl-10-methoxycarbonyl-12-methylsulfanyl-8-oxo-1-(sulfanylmethyl)dodeca-2,9-dienyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)C=C(C(=O)OC)CCSC)CCC(C=CC(CS)[NH3+])C(C)C

Canonical_SMILES CSCC/C(=CC(=O)[C@@H](Cc1ccccc1)CC[C@H](C(C)C)/C=C/[C@H](CS)[NH3+])/C(=O)OC

InChI 1/C26H39NO3S2/c1-19(2)21(12-13-24(27)18-31)10-11-22(16-20-8-6-5-7-9-20)25(28)17-23(14-15-32-4)26(29)30-3/h5-9,12-13,17,19,21-22,24,31H,10-11,14-16,18,27H2,1-4H3/p+1/fC26H40NO3S2/h27H/q+1

InChI_3D 1S/C26H39NO3S2/c1-19(2)21(12-13-24(27)18-31)10-11-22(16-20-8-6-5-7-9-20)25(28)17-23(14-15-32-4)26(29)30-3/h5-9,12-13,17,19,21-22,24,31H,10-11,14-16,18,27H2,1-4H3/p+1/b13-12+,23-17+/t21-,22+,24+/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,19,20,8,9,18,21,17,7,22,26,6,23,25,10,24,11,12,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;w7;s7;s10;;;;;s6;s10;;s19;s18;;s8s19;s9s22;s11s17s20;s13s14s23;s24;d11;d12;s12s15;s22;s16s21;s1;s2;s3;s4;s5;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;1,7.0104,0;1.5,7.8764,0;-2.5,4.8764,0;-1,4.0104,0;-3,4.0104,0;-1,8.0104,0;0,9.0104,0;-4.5,3.1444,0;-4.5,8.3405,0;0,3.0104,0;-3,5.7425,0;0,6.0104,0;0,5.0104,0;-3.5,6.6085,0;2.5,8.8764,0;0,7.0104,0;2.5,7.8764,0;0,4.0104,0;0,8.0104,0;2.5,6.8764,0;-1.5,3.1444,0;-2.5,3.1444,0;-4,4.0104,0;2.5,9.8764,0;-4,7.4745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,5.3094,0;1.25,6.5774,0;1.25,8.3094,0;-1,7.5104,0;-1,8.5104,0;-1.5,8.0104,0;-.5,9.0104,0;0,9.5104,0;.5,9.0104,0;-4.933,3.3944,0;-4.067,2.8944,0;-4.75,2.7114,0;-4.933,8.0905,0;-4.067,8.5905,0;-4.75,8.7735,0;.5,3.0104,0;-.5,3.0104,0;-3.433,5.4925,0;-2.567,5.9925,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;-3.933,6.3585,0;-3.067,6.8585,0;2,8.8764,0;3,8.8764,0;-.5,7.0104,0;3,7.8764,0;.5,4.0104,0;.5,8.0104,0;3,6.8764,0;2,6.8764,0;2.5,6.3764,0;2.067,10.1264,0;

Duplicates CHEMBL5193125_p0_t1;CHEMBL5193125_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t1.sdf

Formula	C₂₆H₄₀NO₃S₂
MW	478.73
InChIKey	JBVSKCDYQVXKIV-HMPHNEJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.4158
PSA	135.11
MR	142.763
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.74658
PM7_Total_Energy_ev	-5153.08259
PM7_Electronic_Energy_ev	-52842.90638
PM7_Dipole_Debye	4.07108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.655
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	473.9
PM7_COSMO_Volue_cubic_ang	640.28
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	11.655
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-7.721
PM7_Electronigativity_ev	7.721
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	7.576746441281139
OPENEYE_Name	[(1~{R},2~{E},4~{R},7~{R},9~{E})-7-benzyl-4-isopropyl-10-methoxycarbonyl-12-methylsulfanyl-8-oxo-1-(sulfanylmethyl)dodeca-2,9-dienyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)C=C(C(=O)OC)CCSC)CCC(C=CC(CS)[NH3+])C(C)C
Canonical_SMILES	CSCC/C(=CC(=O)[C@@H](Cc1ccccc1)CC[C@H](C(C)C)/C=C/[C@H](CS)[NH3+])/C(=O)OC
InChI	1/C26H39NO3S2/c1-19(2)21(12-13-24(27)18-31)10-11-22(16-20-8-6-5-7-9-20)25(28)17-23(14-15-32-4)26(29)30-3/h5-9,12-13,17,19,21-22,24,31H,10-11,14-16,18,27H2,1-4H3/p+1/fC26H40NO3S2/h27H/q+1
InChI_3D	1S/C26H39NO3S2/c1-19(2)21(12-13-24(27)18-31)10-11-22(16-20-8-6-5-7-9-20)25(28)17-23(14-15-32-4)26(29)30-3/h5-9,12-13,17,19,21-22,24,31H,10-11,14-16,18,27H2,1-4H3/p+1/b13-12+,23-17+/t21-,22+,24+/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,19,20,8,9,18,21,17,7,22,26,6,23,25,10,24,11,12,27,28,29,30,31,32/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;w7;s7;s10;;;;;s6;s10;;s19;s18;;s8s19;s9s22;s11s17s20;s13s14s23;s24;d11;d12;s12s15;s22;s16s21;s1;s2;s3;s4;s5;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;1,7.0104,0;1.5,7.8764,0;-2.5,4.8764,0;-1,4.0104,0;-3,4.0104,0;-1,8.0104,0;0,9.0104,0;-4.5,3.1444,0;-4.5,8.3405,0;0,3.0104,0;-3,5.7425,0;0,6.0104,0;0,5.0104,0;-3.5,6.6085,0;2.5,8.8764,0;0,7.0104,0;2.5,7.8764,0;0,4.0104,0;0,8.0104,0;2.5,6.8764,0;-1.5,3.1444,0;-2.5,3.1444,0;-4,4.0104,0;2.5,9.8764,0;-4,7.4745,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,5.3094,0;1.25,6.5774,0;1.25,8.3094,0;-1,7.5104,0;-1,8.5104,0;-1.5,8.0104,0;-.5,9.0104,0;0,9.5104,0;.5,9.0104,0;-4.933,3.3944,0;-4.067,2.8944,0;-4.75,2.7114,0;-4.933,8.0905,0;-4.067,8.5905,0;-4.75,8.7735,0;.5,3.0104,0;-.5,3.0104,0;-3.433,5.4925,0;-2.567,5.9925,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;.5,5.0104,0;-3.933,6.3585,0;-3.067,6.8585,0;2,8.8764,0;3,8.8764,0;-.5,7.0104,0;3,7.8764,0;.5,4.0104,0;.5,8.0104,0;3,6.8764,0;2,6.8764,0;2.5,6.3764,0;2.067,10.1264,0;
Duplicates	CHEMBL5193125_p0_t1;CHEMBL5193125_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193125_p0_t1.sdf