CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108515_p7 (9111)

Formula C₂₅H₃₄N₃O₆S

MW 504.62

InChIKey LHZSYOAHKZZQNZ-SIFTUBLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.63

logP 2.5634

PSA 159.06

MR 140.908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.1883

PM7_Total_Energy_ev -6029.29473

PM7_Electronic_Energy_ev -50757.96515

PM7_Dipole_Debye 32.65852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.358

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 536.03

PM7_COSMO_Volue_cubic_ang 603.9

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 10.358

PM7_Energy_Gap_ev 6.719

PM7_Global_Hardness_ev 3.3595

PM7_Global_Softness_ev 0.2976633427593392

PM7_Chemical_Potential_ev -6.9985

PM7_Electronigativity_ev 6.9985

PM7_Back_Donation_Energy_ev -0.839875

PM7_Electrophilicity_ev 7.289626767376098

OPENEYE_Name [(1~{R},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-oxo-3-[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propyl]ammonium

SMILES c1cc(ccc1NC(=O)C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CCSCC)[NH3+])O

Canonical_SMILES CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)O)[NH3+]

InChI 1/C25H33N3O6S/c1-5-35-13-12-19(26)23(30)25(31)28-18-9-7-17(8-10-18)27-22(29)11-6-16-14-20(32-2)24(34-4)21(15-16)33-3/h6-11,14-15,19,23,30H,5,12-13,26H2,1-4H3,(H,27,29)(H,28,31)/p+1/fC25H34N3O6S/h26-28H/q+1

InChI_3D 1S/C25H33N3O6S/c1-5-35-13-12-19(26)23(30)25(31)28-18-9-7-17(8-10-18)27-22(29)11-6-16-14-20(32-2)24(34-4)21(15-16)33-3/h6-11,14-15,19,23,30H,5,12-13,26H2,1-4H3,(H,27,29)(H,28,31)/p+1/b11-6+/t19-,23+/m1/s1

AuxInfo 1/1/N:17,18,19,20,22,13,1,2,3,4,14,21,23,5,6,7,8,9,25,10,11,15,24,12,16,26,27,28,29,31,30,32,33,34,35/E:(2,3)(7,8)(9,10)(14,15)(20,21)(32,33)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;w13;s14;;;;;;;s17;s21;s16;s21s24;s25;s8s15;s9s16;d15;d16;s24;s10s18;s11s19;s12s20;s22s23;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s28;s31;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-4.4975,0;.8646,-4.4975,0;1.7321,-4,0;;0,2.0104,0;2.5996,-5.5027,0;.8646,-5.5027,0;1.7321,-6.0104,0;1.7321,-3,0;.866,-2.5,0;.866,-1.5,0;.866,3.5104,0;6.9282,.0104,0;4.3316,-5.4976,0;-.8675,-5.4976,0;2.5981,-7.5104,0;3.4641,2.0104,0;6.0622,.5104,0;4.3301,1.5104,0;1.7321,3.0104,0;2.5981,2.5104,0;2.0981,1.6444,0;0,-1,0;0,3.0104,0;1.7321,-1,0;.866,4.5104,0;2.2321,3.8764,0;3.467,-6.0001,0;-.0029,-6.0001,0;1.7321,-7.0104,0;5.1962,1.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-4.2469,0;.4319,-4.2469,0;2.1651,-2.75,0;.433,-2.75,0;7.1782,.4434,0;6.6782,-.4226,0;7.3612,-.2396,0;4.0803,-5.0653,0;4.5829,-5.9299,0;4.7639,-5.2463,0;-.6162,-5.0653,0;-1.1188,-5.9299,0;-1.2998,-5.2463,0;2.8481,-7.0774,0;2.3481,-7.9434,0;3.0311,-7.7604,0;3.2141,1.5774,0;3.7141,2.4434,0;5.8122,.0774,0;6.3122,.9434,0;4.5801,1.9434,0;4.0801,1.0774,0;1.4821,2.5774,0;2.8481,2.9434,0;2.5311,1.3944,0;1.6651,1.8944,0;-.433,-1.25,0;-.433,3.2604,0;1.9821,4.3094,0;1.8481,1.2114,0;

Duplicates CHEMBL108515_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108515_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108515_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108515_p7.sdf

Formula	C₂₅H₃₄N₃O₆S
MW	504.62
InChIKey	LHZSYOAHKZZQNZ-SIFTUBLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.63
logP	2.5634
PSA	159.06
MR	140.908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.1883
PM7_Total_Energy_ev	-6029.29473
PM7_Electronic_Energy_ev	-50757.96515
PM7_Dipole_Debye	32.65852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.358
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	536.03
PM7_COSMO_Volue_cubic_ang	603.9
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	10.358
PM7_Energy_Gap_ev	6.719
PM7_Global_Hardness_ev	3.3595
PM7_Global_Softness_ev	0.2976633427593392
PM7_Chemical_Potential_ev	-6.9985
PM7_Electronigativity_ev	6.9985
PM7_Back_Donation_Energy_ev	-0.839875
PM7_Electrophilicity_ev	7.289626767376098
OPENEYE_Name	[(1~{R},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-oxo-3-[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propyl]ammonium
SMILES	c1cc(ccc1NC(=O)C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CCSCC)[NH3+])O
Canonical_SMILES	CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)O)[NH3+]
InChI	1/C25H33N3O6S/c1-5-35-13-12-19(26)23(30)25(31)28-18-9-7-17(8-10-18)27-22(29)11-6-16-14-20(32-2)24(34-4)21(15-16)33-3/h6-11,14-15,19,23,30H,5,12-13,26H2,1-4H3,(H,27,29)(H,28,31)/p+1/fC25H34N3O6S/h26-28H/q+1
InChI_3D	1S/C25H33N3O6S/c1-5-35-13-12-19(26)23(30)25(31)28-18-9-7-17(8-10-18)27-22(29)11-6-16-14-20(32-2)24(34-4)21(15-16)33-3/h6-11,14-15,19,23,30H,5,12-13,26H2,1-4H3,(H,27,29)(H,28,31)/p+1/b11-6+/t19-,23+/m1/s1
AuxInfo	1/1/N:17,18,19,20,22,13,1,2,3,4,14,21,23,5,6,7,8,9,25,10,11,15,24,12,16,26,27,28,29,31,30,32,33,34,35/E:(2,3)(7,8)(9,10)(14,15)(20,21)(32,33)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;w13;s14;;;;;;;s17;s21;s16;s21s24;s25;s8s15;s9s16;d15;d16;s24;s10s18;s11s19;s12s20;s22s23;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s28;s31;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-4.4975,0;.8646,-4.4975,0;1.7321,-4,0;;0,2.0104,0;2.5996,-5.5027,0;.8646,-5.5027,0;1.7321,-6.0104,0;1.7321,-3,0;.866,-2.5,0;.866,-1.5,0;.866,3.5104,0;6.9282,.0104,0;4.3316,-5.4976,0;-.8675,-5.4976,0;2.5981,-7.5104,0;3.4641,2.0104,0;6.0622,.5104,0;4.3301,1.5104,0;1.7321,3.0104,0;2.5981,2.5104,0;2.0981,1.6444,0;0,-1,0;0,3.0104,0;1.7321,-1,0;.866,4.5104,0;2.2321,3.8764,0;3.467,-6.0001,0;-.0029,-6.0001,0;1.7321,-7.0104,0;5.1962,1.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-4.2469,0;.4319,-4.2469,0;2.1651,-2.75,0;.433,-2.75,0;7.1782,.4434,0;6.6782,-.4226,0;7.3612,-.2396,0;4.0803,-5.0653,0;4.5829,-5.9299,0;4.7639,-5.2463,0;-.6162,-5.0653,0;-1.1188,-5.9299,0;-1.2998,-5.2463,0;2.8481,-7.0774,0;2.3481,-7.9434,0;3.0311,-7.7604,0;3.2141,1.5774,0;3.7141,2.4434,0;5.8122,.0774,0;6.3122,.9434,0;4.5801,1.9434,0;4.0801,1.0774,0;1.4821,2.5774,0;2.8481,2.9434,0;2.5311,1.3944,0;1.6651,1.8944,0;-.433,-1.25,0;-.433,3.2604,0;1.9821,4.3094,0;1.8481,1.2114,0;
Duplicates	CHEMBL108515_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108515_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108515_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108515_p7.sdf