CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110539_p7 (11398)

Formula C₂₁H₂₈N₃O₄S

MW 418.53

InChIKey ZPHLUYSEVZMFLR-XVVBJZGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

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 1.73

logP 2.1466

PSA 140.6

MR 118.214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.3866

PM7_Total_Energy_ev -4867.61299

PM7_Electronic_Energy_ev -38448.56277

PM7_Dipole_Debye 23.49439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.652

PM7_LUMO_Energy_ev -3.631

PM7_COSMO_Area_square_ang 450.81

PM7_COSMO_Volue_cubic_ang 499.7

PM7_Electron_Affinity_ev 3.631

PM7_Ionization_Energy_ev 10.652

PM7_Energy_Gap_ev 7.021

PM7_Global_Hardness_ev 3.5105

PM7_Global_Softness_ev 0.2848597065945022

PM7_Chemical_Potential_ev -7.1415

PM7_Electronigativity_ev 7.1415

PM7_Back_Donation_Energy_ev -0.877625

PM7_Electrophilicity_ev 7.26406811707734

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

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

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

InChI 1/C21H27N3O4S/c1-3-29-13-12-18(22)19(25)21(27)24-16-8-6-15(7-9-16)23-20(26)14-4-10-17(28-2)11-5-14/h4-11,18-19,25H,3,12-13,22H2,1-2H3,(H,23,26)(H,24,27)/p+1/fC21H28N3O4S/h22-24H/q+1

InChI_3D 1S/C21H27N3O4S/c1-3-29-13-12-18(22)19(25)21(27)24-16-8-6-15(7-9-16)23-20(26)14-4-10-17(28-2)11-5-14/h4-11,18-19,25H,3,12-13,22H2,1-2H3,(H,23,26)(H,24,27)/p+1/t18-,19+/m1/s1

AuxInfo 1/1/N:15,16,18,1,2,3,4,5,6,7,8,17,19,9,10,11,12,21,20,13,14,22,23,24,27,25,26,28,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;;;s15;s17;s14;s17s20;s21;s10s13;s11s14;d13;d14;s20;s12s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s27;s22;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.5,0;.866,-4.5104,0;0,2.0104,0;0,-1,0;1.7321,-6.0104,0;1.7321,-13.0104,0;-.866,3.5104,0;1.7321,-9.0104,0;1.7321,-12.0104,0;1.7321,-10.0104,0;1.7321,-7.0104,0;1.7321,-8.0104,0;.7321,-8.0104,0;.866,-1.5,0;.866,-5.5104,0;-.866,-1.5,0;2.5981,-5.5104,0;2.7321,-7.0104,0;0,3.0104,0;1.7321,-11.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2321,-13.0104,0;1.2321,-13.0104,0;1.7321,-13.5104,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.2321,-9.0104,0;2.2321,-9.0104,0;1.2321,-12.0104,0;2.2321,-12.0104,0;2.2321,-10.0104,0;1.2321,-10.0104,0;1.2321,-7.0104,0;2.2321,-8.0104,0;.7321,-8.5104,0;.7321,-7.5104,0;1.299,-1.25,0;.433,-5.7604,0;2.9821,-6.5774,0;.2321,-8.0104,0;

Duplicates CHEMBL110539_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p7.sdf

Formula	C₂₁H₂₈N₃O₄S
MW	418.53
InChIKey	ZPHLUYSEVZMFLR-XVVBJZGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
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	1.73
logP	2.1466
PSA	140.6
MR	118.214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.3866
PM7_Total_Energy_ev	-4867.61299
PM7_Electronic_Energy_ev	-38448.56277
PM7_Dipole_Debye	23.49439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.652
PM7_LUMO_Energy_ev	-3.631
PM7_COSMO_Area_square_ang	450.81
PM7_COSMO_Volue_cubic_ang	499.7
PM7_Electron_Affinity_ev	3.631
PM7_Ionization_Energy_ev	10.652
PM7_Energy_Gap_ev	7.021
PM7_Global_Hardness_ev	3.5105
PM7_Global_Softness_ev	0.2848597065945022
PM7_Chemical_Potential_ev	-7.1415
PM7_Electronigativity_ev	7.1415
PM7_Back_Donation_Energy_ev	-0.877625
PM7_Electrophilicity_ev	7.26406811707734
OPENEYE_Name	[(1~{R},2~{S})-1-(2-ethylsulfanylethyl)-2-hydroxy-3-[4-[(4-methoxybenzoyl)amino]anilino]-3-oxo-propyl]ammonium
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2)NC(=O)C(C(CCSCC)[NH3+])O)OC
Canonical_SMILES	CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)c1ccc(cc1)OC)O)[NH3+]
InChI	1/C21H27N3O4S/c1-3-29-13-12-18(22)19(25)21(27)24-16-8-6-15(7-9-16)23-20(26)14-4-10-17(28-2)11-5-14/h4-11,18-19,25H,3,12-13,22H2,1-2H3,(H,23,26)(H,24,27)/p+1/fC21H28N3O4S/h22-24H/q+1
InChI_3D	1S/C21H27N3O4S/c1-3-29-13-12-18(22)19(25)21(27)24-16-8-6-15(7-9-16)23-20(26)14-4-10-17(28-2)11-5-14/h4-11,18-19,25H,3,12-13,22H2,1-2H3,(H,23,26)(H,24,27)/p+1/t18-,19+/m1/s1
AuxInfo	1/1/N:15,16,18,1,2,3,4,5,6,7,8,17,19,9,10,11,12,21,20,13,14,22,23,24,27,25,26,28,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;;;s15;s17;s14;s17s20;s21;s10s13;s11s14;d13;d14;s20;s12s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s27;s22;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.5,0;.866,-4.5104,0;0,2.0104,0;0,-1,0;1.7321,-6.0104,0;1.7321,-13.0104,0;-.866,3.5104,0;1.7321,-9.0104,0;1.7321,-12.0104,0;1.7321,-10.0104,0;1.7321,-7.0104,0;1.7321,-8.0104,0;.7321,-8.0104,0;.866,-1.5,0;.866,-5.5104,0;-.866,-1.5,0;2.5981,-5.5104,0;2.7321,-7.0104,0;0,3.0104,0;1.7321,-11.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2321,-13.0104,0;1.2321,-13.0104,0;1.7321,-13.5104,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.2321,-9.0104,0;2.2321,-9.0104,0;1.2321,-12.0104,0;2.2321,-12.0104,0;2.2321,-10.0104,0;1.2321,-10.0104,0;1.2321,-7.0104,0;2.2321,-8.0104,0;.7321,-8.5104,0;.7321,-7.5104,0;1.299,-1.25,0;.433,-5.7604,0;2.9821,-6.5774,0;.2321,-8.0104,0;
Duplicates	CHEMBL110539_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p7.sdf