CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190696_s0 (2532944)

Formula C₁₉H₁₉NO₄S

MW 357.42

InChIKey IURUMWJDNNGNDL-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.131

PSA 108.77

MR 97.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.3811

PM7_Total_Energy_ev -4134.63711

PM7_Electronic_Energy_ev -29448.30074

PM7_Dipole_Debye 4.25207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 383.64

PM7_COSMO_Volue_cubic_ang 424.2

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.9242383692001495

OPENEYE_Name (2~{S})-2-acetamido-3-[(4-benzoylphenyl)methylsulfanyl]propanoic acid

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)CSCC(C(=O)O)NC(=O)C

Canonical_SMILES O=C(c1ccccc1)c1ccc(cc1)CSC[C@H](C(=O)O)NC(=O)C

InChI 1/C19H19NO4S/c1-13(21)20-17(19(23)24)12-25-11-14-7-9-16(10-8-14)18(22)15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)(H,23,24)/f/h20,23H

InChI_3D 1S/C19H19NO4S/c1-13(21)20-17(19(23)24)12-25-11-14-7-9-16(10-8-14)18(22)15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)(H,23,24)/t17-/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,8,9,6,7,17,18,14,12,10,11,19,13,15,20,22,21,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/F:16,1,2,3,4,5,8,9,6,7,17,18,14,12,10,11,19,13,15,20,22,21,24,23,25/E:(3,4)(5,6)(7,8)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;;;s14;s12;;s15s18;s14s19;d13;d14;d15;s15;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,3.7579,0;.8631,5.2604,0;2.6012,4.2605,0;1.7337,5.763,0;0,2.0104,0;.866,4.2604,0;2.6071,5.2656,0;0,3.7604,0;4.5712,8.1316,0;6.9372,7.7656,0;4.0712,8.9977,0;3.4731,5.7656,0;5.2052,6.7656,0;6.0712,7.2656,0;5.5712,8.1316,0;-.866,4.2604,0;4.0712,7.2656,0;6.9372,8.7656,0;7.8032,7.2656,0;4.3391,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,3.2579,0;.4297,5.5098,0;3.0334,4.0092,0;1.7322,6.263,0;3.6382,8.7477,0;4.5042,9.2477,0;3.8212,9.4307,0;3.7231,5.3326,0;3.2231,6.1986,0;4.9552,7.1986,0;5.4552,6.3326,0;6.3212,6.8326,0;5.8212,8.5646,0;8.2362,7.5156,0;

Duplicates CHEMBL5190696_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190696_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190696_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190696_s0.sdf

Formula	C₁₉H₁₉NO₄S
MW	357.42
InChIKey	IURUMWJDNNGNDL-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.131
PSA	108.77
MR	97.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.3811
PM7_Total_Energy_ev	-4134.63711
PM7_Electronic_Energy_ev	-29448.30074
PM7_Dipole_Debye	4.25207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	383.64
PM7_COSMO_Volue_cubic_ang	424.2
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.9242383692001495
OPENEYE_Name	(2~{S})-2-acetamido-3-[(4-benzoylphenyl)methylsulfanyl]propanoic acid
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)CSCC(C(=O)O)NC(=O)C
Canonical_SMILES	O=C(c1ccccc1)c1ccc(cc1)CSC[C@H](C(=O)O)NC(=O)C
InChI	1/C19H19NO4S/c1-13(21)20-17(19(23)24)12-25-11-14-7-9-16(10-8-14)18(22)15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)(H,23,24)/f/h20,23H
InChI_3D	1S/C19H19NO4S/c1-13(21)20-17(19(23)24)12-25-11-14-7-9-16(10-8-14)18(22)15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)(H,23,24)/t17-/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,8,9,6,7,17,18,14,12,10,11,19,13,15,20,22,21,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/F:16,1,2,3,4,5,8,9,6,7,17,18,14,12,10,11,19,13,15,20,22,21,24,23,25/E:(3,4)(5,6)(7,8)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;;;s14;s12;;s15s18;s14s19;d13;d14;d15;s15;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,3.7579,0;.8631,5.2604,0;2.6012,4.2605,0;1.7337,5.763,0;0,2.0104,0;.866,4.2604,0;2.6071,5.2656,0;0,3.7604,0;4.5712,8.1316,0;6.9372,7.7656,0;4.0712,8.9977,0;3.4731,5.7656,0;5.2052,6.7656,0;6.0712,7.2656,0;5.5712,8.1316,0;-.866,4.2604,0;4.0712,7.2656,0;6.9372,8.7656,0;7.8032,7.2656,0;4.3391,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,3.2579,0;.4297,5.5098,0;3.0334,4.0092,0;1.7322,6.263,0;3.6382,8.7477,0;4.5042,9.2477,0;3.8212,9.4307,0;3.7231,5.3326,0;3.2231,6.1986,0;4.9552,7.1986,0;5.4552,6.3326,0;6.3212,6.8326,0;5.8212,8.5646,0;8.2362,7.5156,0;
Duplicates	CHEMBL5190696_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190696_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190696_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190696_s0.sdf