CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110289_p7 (11120)

Formula C₂₃H₃₀N₃O₄S

MW 444.57

InChIKey UQEZUITZJSICPO-KFTUDJCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.5462

PSA 140.6

MR 127.924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.42476

PM7_Total_Energy_ev -5139.88949

PM7_Electronic_Energy_ev -40943.18578

PM7_Dipole_Debye 27.64328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.273

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 486.62

PM7_COSMO_Volue_cubic_ang 537.93

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 10.273

PM7_Energy_Gap_ev 6.634

PM7_Global_Hardness_ev 3.317

PM7_Global_Softness_ev 0.3014772384684956

PM7_Chemical_Potential_ev -6.956

PM7_Electronigativity_ev 6.956

PM7_Back_Donation_Energy_ev -0.82925

PM7_Electrophilicity_ev 7.293629182996684

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

SMILES c1cc(ccc1C=CC(=O)Nc2ccc(cc2)NC(=O)C(C(CCSCC)[NH3+])O)OC

Canonical_SMILES CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)/C=C/c1ccc(cc1)OC)O)[NH3+]

InChI 1/C23H29N3O4S/c1-3-31-15-14-20(24)22(28)23(29)26-18-9-7-17(8-10-18)25-21(27)13-6-16-4-11-19(30-2)12-5-16/h4-13,20,22,28H,3,14-15,24H2,1-2H3,(H,25,27)(H,26,29)/p+1/fC23H30N3O4S/h24-26H/q+1

InChI_3D 1S/C23H29N3O4S/c1-3-31-15-14-20(24)22(28)23(29)26-18-9-7-17(8-10-18)25-21(27)13-6-16-4-11-19(30-2)12-5-16/h4-13,20,22,28H,3,14-15,24H2,1-2H3,(H,25,27)(H,26,29)/p+1/b13-6+/t20-,22+/m1/s1

AuxInfo 1/1/N:17,18,20,1,2,13,3,4,5,6,7,8,14,19,21,9,10,11,12,23,15,22,16,24,25,26,27,29,28,30,31/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;;;;s17;s19;s16;s19s22;s23;s10s15;s11s16;d15;d16;s22;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;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;2.5996,-4.4975,0;.8646,-4.4975,0;2.5996,-5.5027,0;.8646,-5.5027,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,-4,0;1.7321,-6.0104,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.5981,-7.5104,0;2.5981,-14.5104,0;-.866,3.5104,0;2.5981,-10.5104,0;2.5981,-13.5104,0;2.5981,-11.5104,0;2.5981,-8.5104,0;2.5981,-9.5104,0;1.5981,-9.5104,0;1.7321,-3,0;1.7321,-7.0104,0;0,-3,0;3.4641,-7.0104,0;3.5981,-8.5104,0;0,3.0104,0;2.5981,-12.5104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;3.0333,-5.7514,0;.4308,-5.7514,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.0981,-14.5104,0;3.0981,-14.5104,0;2.5981,-15.0104,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-10.5104,0;2.0981,-10.5104,0;3.0981,-13.5104,0;2.0981,-13.5104,0;2.0981,-11.5104,0;3.0981,-11.5104,0;2.0981,-8.5104,0;3.0981,-9.5104,0;1.5981,-10.0104,0;1.5981,-9.0104,0;2.1651,-2.75,0;1.299,-7.2604,0;3.8481,-8.0774,0;1.0981,-9.5104,0;

Duplicates CHEMBL110289_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110289_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110289_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110289_p7.sdf

Formula	C₂₃H₃₀N₃O₄S
MW	444.57
InChIKey	UQEZUITZJSICPO-KFTUDJCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.5462
PSA	140.6
MR	127.924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.42476
PM7_Total_Energy_ev	-5139.88949
PM7_Electronic_Energy_ev	-40943.18578
PM7_Dipole_Debye	27.64328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.273
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	486.62
PM7_COSMO_Volue_cubic_ang	537.93
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	10.273
PM7_Energy_Gap_ev	6.634
PM7_Global_Hardness_ev	3.317
PM7_Global_Softness_ev	0.3014772384684956
PM7_Chemical_Potential_ev	-6.956
PM7_Electronigativity_ev	6.956
PM7_Back_Donation_Energy_ev	-0.82925
PM7_Electrophilicity_ev	7.293629182996684
OPENEYE_Name	[(1~{R},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-[4-[[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxo-propyl]ammonium
SMILES	c1cc(ccc1C=CC(=O)Nc2ccc(cc2)NC(=O)C(C(CCSCC)[NH3+])O)OC
Canonical_SMILES	CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)/C=C/c1ccc(cc1)OC)O)[NH3+]
InChI	1/C23H29N3O4S/c1-3-31-15-14-20(24)22(28)23(29)26-18-9-7-17(8-10-18)25-21(27)13-6-16-4-11-19(30-2)12-5-16/h4-13,20,22,28H,3,14-15,24H2,1-2H3,(H,25,27)(H,26,29)/p+1/fC23H30N3O4S/h24-26H/q+1
InChI_3D	1S/C23H29N3O4S/c1-3-31-15-14-20(24)22(28)23(29)26-18-9-7-17(8-10-18)25-21(27)13-6-16-4-11-19(30-2)12-5-16/h4-13,20,22,28H,3,14-15,24H2,1-2H3,(H,25,27)(H,26,29)/p+1/b13-6+/t20-,22+/m1/s1
AuxInfo	1/1/N:17,18,20,1,2,13,3,4,5,6,7,8,14,19,21,9,10,11,12,23,15,22,16,24,25,26,27,29,28,30,31/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;w13;s14;;;;;s17;s19;s16;s19s22;s23;s10s15;s11s16;d15;d16;s22;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;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;2.5996,-4.4975,0;.8646,-4.4975,0;2.5996,-5.5027,0;.8646,-5.5027,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,-4,0;1.7321,-6.0104,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.5981,-7.5104,0;2.5981,-14.5104,0;-.866,3.5104,0;2.5981,-10.5104,0;2.5981,-13.5104,0;2.5981,-11.5104,0;2.5981,-8.5104,0;2.5981,-9.5104,0;1.5981,-9.5104,0;1.7321,-3,0;1.7321,-7.0104,0;0,-3,0;3.4641,-7.0104,0;3.5981,-8.5104,0;0,3.0104,0;2.5981,-12.5104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-4.2469,0;.4319,-4.2469,0;3.0333,-5.7514,0;.4308,-5.7514,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.0981,-14.5104,0;3.0981,-14.5104,0;2.5981,-15.0104,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.0981,-10.5104,0;2.0981,-10.5104,0;3.0981,-13.5104,0;2.0981,-13.5104,0;2.0981,-11.5104,0;3.0981,-11.5104,0;2.0981,-8.5104,0;3.0981,-9.5104,0;1.5981,-10.0104,0;1.5981,-9.0104,0;2.1651,-2.75,0;1.299,-7.2604,0;3.8481,-8.0774,0;1.0981,-9.5104,0;
Duplicates	CHEMBL110289_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110289_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110289_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110289_p7.sdf