CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191690_s0 (2534020)

Formula C₂₃H₂₇NO₅S

MW 429.53

InChIKey FNYOMDSTRWAGQZ-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.828

PSA 118

MR 118.581

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.96594

PM7_Total_Energy_ev -5030.0952

PM7_Electronic_Energy_ev -44290.88935

PM7_Dipole_Debye 4.70578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 414.2

PM7_COSMO_Volue_cubic_ang 534.49

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 2.7303853516819574

OPENEYE_Name (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]propanoic acid

SMILES c1cc(ccc1C(=O)c2ccc(cc2)CSCC(C(=O)O)NC(=O)OC(C)(C)C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@@H](C(=O)O)CSCc1ccc(cc1)C(=O)c1ccc(cc1)C

InChI 1/C23H27NO5S/c1-15-5-9-17(10-6-15)20(25)18-11-7-16(8-12-18)13-30-14-19(21(26)27)24-22(28)29-23(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,26,27)/f/h24,26H

InChI_3D 1S/C23H27NO5S/c1-15-5-9-17(10-6-15)20(25)18-11-7-16(8-12-18)13-30-14-19(21(26)27)24-22(28)29-23(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,26,27)/t19-/m1/s1

AuxInfo 1/1/N:16,17,18,19,5,6,7,8,1,2,3,4,20,21,11,12,9,10,22,13,14,15,23,24,25,26,28,27,29,30/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(26,27)/F:16,17,18,19,5,6,7,8,1,2,3,4,20,21,11,12,9,10,22,13,14,15,23,24,25,28,26,27,29,30/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;s11;;;;s12;;s14s21;s17s18s19;s15s22;d13;d14;d15;s14;s15s23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s28;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;6.9372,-5.7552,0;4.5712,-6.1212,0;0,3.0104,0;2.0712,-6.9873,0;3.0712,-5.9873,0;3.0712,-7.9873,0;3.4731,-3.7552,0;5.2052,-4.7552,0;6.0712,-5.2552,0;3.0712,-6.9873,0;5.5712,-6.1212,0;-.866,-2.25,0;6.9372,-6.7552,0;4.0712,-5.2552,0;7.8032,-5.2552,0;4.0712,-6.9873,0;4.3391,-4.2552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.0712,-7.4873,0;2.0712,-6.4873,0;1.5712,-6.9873,0;2.5712,-5.9873,0;3.5712,-5.9873,0;3.0712,-5.4873,0;3.5712,-7.9873,0;2.5712,-7.9873,0;3.0712,-8.4873,0;3.7231,-3.3222,0;3.2231,-4.1882,0;4.9552,-5.1882,0;5.4552,-4.3222,0;6.3212,-4.8222,0;5.8212,-6.5542,0;8.2362,-5.5052,0;

Duplicates CHEMBL5191690_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191690_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191690_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191690_s0.sdf

Formula	C₂₃H₂₇NO₅S
MW	429.53
InChIKey	FNYOMDSTRWAGQZ-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.828
PSA	118
MR	118.581
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.96594
PM7_Total_Energy_ev	-5030.0952
PM7_Electronic_Energy_ev	-44290.88935
PM7_Dipole_Debye	4.70578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	414.2
PM7_COSMO_Volue_cubic_ang	534.49
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	2.7303853516819574
OPENEYE_Name	(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]propanoic acid
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)CSCC(C(=O)O)NC(=O)OC(C)(C)C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H](C(=O)O)CSCc1ccc(cc1)C(=O)c1ccc(cc1)C
InChI	1/C23H27NO5S/c1-15-5-9-17(10-6-15)20(25)18-11-7-16(8-12-18)13-30-14-19(21(26)27)24-22(28)29-23(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,26,27)/f/h24,26H
InChI_3D	1S/C23H27NO5S/c1-15-5-9-17(10-6-15)20(25)18-11-7-16(8-12-18)13-30-14-19(21(26)27)24-22(28)29-23(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,26,27)/t19-/m1/s1
AuxInfo	1/1/N:16,17,18,19,5,6,7,8,1,2,3,4,20,21,11,12,9,10,22,13,14,15,23,24,25,26,28,27,29,30/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(26,27)/F:16,17,18,19,5,6,7,8,1,2,3,4,20,21,11,12,9,10,22,13,14,15,23,24,25,28,26,27,29,30/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;;;s11;;;;s12;;s14s21;s17s18s19;s15s22;d13;d14;d15;s14;s15s23;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s28;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;6.9372,-5.7552,0;4.5712,-6.1212,0;0,3.0104,0;2.0712,-6.9873,0;3.0712,-5.9873,0;3.0712,-7.9873,0;3.4731,-3.7552,0;5.2052,-4.7552,0;6.0712,-5.2552,0;3.0712,-6.9873,0;5.5712,-6.1212,0;-.866,-2.25,0;6.9372,-6.7552,0;4.0712,-5.2552,0;7.8032,-5.2552,0;4.0712,-6.9873,0;4.3391,-4.2552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.0712,-7.4873,0;2.0712,-6.4873,0;1.5712,-6.9873,0;2.5712,-5.9873,0;3.5712,-5.9873,0;3.0712,-5.4873,0;3.5712,-7.9873,0;2.5712,-7.9873,0;3.0712,-8.4873,0;3.7231,-3.3222,0;3.2231,-4.1882,0;4.9552,-5.1882,0;5.4552,-4.3222,0;6.3212,-4.8222,0;5.8212,-6.5542,0;8.2362,-5.5052,0;
Duplicates	CHEMBL5191690_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191690_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191690_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191690_s0.sdf