CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110539_p0 (11397)

Formula C₂₁H₂₇N₃O₄S

MW 417.52

InChIKey ZPHLUYSEVZMFLR-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.5637

PSA 138.98

MR 116.956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.32034

PM7_Total_Energy_ev -4860.68854

PM7_Electronic_Energy_ev -38253.40263

PM7_Dipole_Debye 7.35654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 450.02

PM7_COSMO_Volue_cubic_ang 501.46

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.5122000505178077

OPENEYE_Name ~{N}-[4-[[(2~{S},3~{R})-3-amino-5-ethylsulfanyl-2-hydroxy-pentanoyl]amino]phenyl]-4-methoxy-benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2)NC(=O)C(C(CCSCC)N)O)OC

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

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)/f/h23-24H

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)/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:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.4821,-8.4434,0;.4821,-7.5774,0;1.299,-1.25,0;.433,-5.7604,0;2.9821,-6.5774,0;

Duplicates CHEMBL110539_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p0.sdf

Formula	C₂₁H₂₇N₃O₄S
MW	417.52
InChIKey	ZPHLUYSEVZMFLR-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.5637
PSA	138.98
MR	116.956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.32034
PM7_Total_Energy_ev	-4860.68854
PM7_Electronic_Energy_ev	-38253.40263
PM7_Dipole_Debye	7.35654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	450.02
PM7_COSMO_Volue_cubic_ang	501.46
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.5122000505178077
OPENEYE_Name	~{N}-[4-[[(2~{S},3~{R})-3-amino-5-ethylsulfanyl-2-hydroxy-pentanoyl]amino]phenyl]-4-methoxy-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2)NC(=O)C(C(CCSCC)N)O)OC
Canonical_SMILES	CCSCC[C@H]([C@@H](C(=O)Nc1ccc(cc1)NC(=O)c1ccc(cc1)OC)O)N
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)/f/h23-24H
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)/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:56cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.4821,-8.4434,0;.4821,-7.5774,0;1.299,-1.25,0;.433,-5.7604,0;2.9821,-6.5774,0;
Duplicates	CHEMBL110539_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110539_p0.sdf