CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109136_p7 (9794)

Formula C₂₃H₃₂N₃O₆S

MW 478.58

InChIKey CCSYRNNCDKIXBH-ZYQBFFPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 15

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 0

XLogP3 0

XLogP 1.88

logP 2.1638

PSA 159.06

MR 131.198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.29228

PM7_Total_Energy_ev -5756.97147

PM7_Electronic_Energy_ev -48420.2061

PM7_Dipole_Debye 27.72699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.632

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 500.99

PM7_COSMO_Volue_cubic_ang 565.52

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 10.632

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -7.1305

PM7_Electronigativity_ev 7.1305

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 7.260321326574325

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

SMILES c1cc(ccc1NC(=O)c2cc(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)c1cc(OC)c(c(c1)OC)OC)O)[NH3+]

InChI 1/C23H31N3O6S/c1-5-33-11-10-17(24)20(27)23(29)26-16-8-6-15(7-9-16)25-22(28)14-12-18(30-2)21(32-4)19(13-14)31-3/h6-9,12-13,17,20,27H,5,10-11,24H2,1-4H3,(H,25,28)(H,26,29)/p+1/fC23H32N3O6S/h24-26H/q+1

InChI_3D 1S/C23H31N3O6S/c1-5-33-11-10-17(24)20(27)23(29)26-16-8-6-15(7-9-16)25-22(28)14-12-18(30-2)21(32-4)19(13-14)31-3/h6-9,12-13,17,20,27H,5,10-11,24H2,1-4H3,(H,25,28)(H,26,29)/p+1/t17-,20+/m1/s1

AuxInfo 1/1/N:15,16,17,18,20,1,2,3,4,19,21,5,6,7,8,9,23,10,11,22,12,13,14,24,25,26,29,27,28,30,31,32,33/E:(2,3)(6,7)(8,9)(12,13)(18,19)(30,31)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;;;;;s15;s19;s14;s19s22;s23;s8s13;s9s14;d13;d14;s22;s10s16;s11s17;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s29;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;.866,-2.5,0;;0,2.0104,0;1.7335,-4.0027,0;-.0015,-4.0027,0;.866,-4.5104,0;.866,-1.5,0;.866,3.5104,0;6.9282,.0104,0;4.1162,-4.3707,0;-1.7335,-3.9976,0;1.7321,-6.0104,0;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;3.2516,-4.8732,0;-.869,-4.5001,0;.866,-5.5104,0;5.1962,1.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;7.1782,.4434,0;6.6782,-.4226,0;7.3612,-.2396,0;3.8649,-3.9384,0;4.3675,-4.8029,0;4.5485,-4.1194,0;-1.4822,-3.5653,0;-1.9848,-4.4299,0;-2.1658,-3.7463,0;1.9821,-5.5774,0;1.4821,-6.4434,0;2.1651,-6.2604,0;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 CHEMBL109136_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p7.sdf

Formula	C₂₃H₃₂N₃O₆S
MW	478.58
InChIKey	CCSYRNNCDKIXBH-ZYQBFFPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	15
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	0
XLogP3	0
XLogP	1.88
logP	2.1638
PSA	159.06
MR	131.198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.29228
PM7_Total_Energy_ev	-5756.97147
PM7_Electronic_Energy_ev	-48420.2061
PM7_Dipole_Debye	27.72699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.632
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	500.99
PM7_COSMO_Volue_cubic_ang	565.52
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	10.632
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-7.1305
PM7_Electronigativity_ev	7.1305
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	7.260321326574325
OPENEYE_Name	[(1~{R},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-oxo-3-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]propyl]ammonium
SMILES	c1cc(ccc1NC(=O)c2cc(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)c1cc(OC)c(c(c1)OC)OC)O)[NH3+]
InChI	1/C23H31N3O6S/c1-5-33-11-10-17(24)20(27)23(29)26-16-8-6-15(7-9-16)25-22(28)14-12-18(30-2)21(32-4)19(13-14)31-3/h6-9,12-13,17,20,27H,5,10-11,24H2,1-4H3,(H,25,28)(H,26,29)/p+1/fC23H32N3O6S/h24-26H/q+1
InChI_3D	1S/C23H31N3O6S/c1-5-33-11-10-17(24)20(27)23(29)26-16-8-6-15(7-9-16)25-22(28)14-12-18(30-2)21(32-4)19(13-14)31-3/h6-9,12-13,17,20,27H,5,10-11,24H2,1-4H3,(H,25,28)(H,26,29)/p+1/t17-,20+/m1/s1
AuxInfo	1/1/N:15,16,17,18,20,1,2,3,4,19,21,5,6,7,8,9,23,10,11,22,12,13,14,24,25,26,29,27,28,30,31,32,33/E:(2,3)(6,7)(8,9)(12,13)(18,19)(30,31)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;;;;;s15;s19;s14;s19s22;s23;s8s13;s9s14;d13;d14;s22;s10s16;s11s17;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s29;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;.866,-2.5,0;;0,2.0104,0;1.7335,-4.0027,0;-.0015,-4.0027,0;.866,-4.5104,0;.866,-1.5,0;.866,3.5104,0;6.9282,.0104,0;4.1162,-4.3707,0;-1.7335,-3.9976,0;1.7321,-6.0104,0;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;3.2516,-4.8732,0;-.869,-4.5001,0;.866,-5.5104,0;5.1962,1.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;7.1782,.4434,0;6.6782,-.4226,0;7.3612,-.2396,0;3.8649,-3.9384,0;4.3675,-4.8029,0;4.5485,-4.1194,0;-1.4822,-3.5653,0;-1.9848,-4.4299,0;-2.1658,-3.7463,0;1.9821,-5.5774,0;1.4821,-6.4434,0;2.1651,-6.2604,0;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	CHEMBL109136_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109136_p7.sdf