CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188069 (2530005)

Formula C₁₇H₁₈N₂O₅S₂

MW 394.46

InChIKey FGYUZFYNMTZCAG-PGYIFSQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 2.0168

PSA 146.54

MR 103.688

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.06143

PM7_Total_Energy_ev -4532.22861

PM7_Electronic_Energy_ev -33326.49938

PM7_Dipole_Debye 7.91051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 382.49

PM7_COSMO_Volue_cubic_ang 434.99

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 2.7763481991387184

OPENEYE_Name (6~{R},7~{S})-3-[(4-acetamidophenyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cc(ccc1NC(=O)C)SCC2=C(N3C(=O)C(C3SC2)OC)C(=O)O

Canonical_SMILES CO[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1ccc(cc1)NC(=O)C

InChI 1/C17H18N2O5S2/c1-9(20)18-11-3-5-12(6-4-11)25-7-10-8-26-16-14(24-2)15(21)19(16)13(10)17(22)23/h3-6,14,16H,7-8H2,1-2H3,(H,18,20)(H,22,23)/f/h18,22H

InChI_3D 1S/C17H18N2O5S2/c1-9(20)18-11-3-5-12(6-4-11)25-7-10-8-26-16-14(24-2)15(21)19(16)13(10)17(22)23/h3-6,14,16H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t14-,16+/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,17,12,11,8,5,6,7,13,9,14,10,19,18,22,20,21,23,24,26,25/E:(3,4)(5,6)(22,23)/F:15,16,1,2,3,4,17,12,11,8,5,6,7,13,9,14,10,19,18,22,20,23,21,24,26,25/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;s8;s9;s13;s11;;s8;s7s9s14;s5s11;d9;d10;d11;s10;s13s16;s12s14;s6s17;s1;s2;s3;s4;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s23;/rC:3.4761,1.0024,0;4.3413,-.5014,0;2.6048,.5012,0;3.47,-1.0027,0;4.3399,.4986,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;5.2082,1.9973,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;6.075,2.496,0;-2.7429,3.0058,0;.8653,-.5013,0;-1.7375,.0003,0;5.2067,.9973,0;-3.45,-.7068,0;-.0079,-2.0011,0;4.3429,2.4986,0;-1.7399,-1.9985,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;3.4776,1.5024,0;4.7743,-.7515,0;2.1729,.7531,0;3.4707,-1.5027,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-1.8679,1.4885,0;5.8257,2.9293,0;6.3243,2.0626,0;6.5084,2.7453,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;5.6393,.7466,0;-1.7407,-2.4985,0;

Duplicates CHEMBL5188069

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188069.sdf

Formula	C₁₇H₁₈N₂O₅S₂
MW	394.46
InChIKey	FGYUZFYNMTZCAG-PGYIFSQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	2.0168
PSA	146.54
MR	103.688
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.06143
PM7_Total_Energy_ev	-4532.22861
PM7_Electronic_Energy_ev	-33326.49938
PM7_Dipole_Debye	7.91051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	382.49
PM7_COSMO_Volue_cubic_ang	434.99
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	2.7763481991387184
OPENEYE_Name	(6~{R},7~{S})-3-[(4-acetamidophenyl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cc(ccc1NC(=O)C)SCC2=C(N3C(=O)C(C3SC2)OC)C(=O)O
Canonical_SMILES	CO[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1ccc(cc1)NC(=O)C
InChI	1/C17H18N2O5S2/c1-9(20)18-11-3-5-12(6-4-11)25-7-10-8-26-16-14(24-2)15(21)19(16)13(10)17(22)23/h3-6,14,16H,7-8H2,1-2H3,(H,18,20)(H,22,23)/f/h18,22H
InChI_3D	1S/C17H18N2O5S2/c1-9(20)18-11-3-5-12(6-4-11)25-7-10-8-26-16-14(24-2)15(21)19(16)13(10)17(22)23/h3-6,14,16H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t14-,16+/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,17,12,11,8,5,6,7,13,9,14,10,19,18,22,20,21,23,24,26,25/E:(3,4)(5,6)(22,23)/F:15,16,1,2,3,4,17,12,11,8,5,6,7,13,9,14,10,19,18,22,20,23,21,24,26,25/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;s8;s9;s13;s11;;s8;s7s9s14;s5s11;d9;d10;d11;s10;s13s16;s12s14;s6s17;s1;s2;s3;s4;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s23;/rC:3.4761,1.0024,0;4.3413,-.5014,0;2.6048,.5012,0;3.47,-1.0027,0;4.3399,.4986,0;2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;5.2082,1.9973,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;6.075,2.496,0;-2.7429,3.0058,0;.8653,-.5013,0;-1.7375,.0003,0;5.2067,.9973,0;-3.45,-.7068,0;-.0079,-2.0011,0;4.3429,2.4986,0;-1.7399,-1.9985,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;3.4776,1.5024,0;4.7743,-.7515,0;2.1729,.7531,0;3.4707,-1.5027,0;.1718,1.4751,0;.4924,.9183,0;-3.2429,1.0058,0;-1.8679,1.4885,0;5.8257,2.9293,0;6.3243,2.0626,0;6.5084,2.7453,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;5.6393,.7466,0;-1.7407,-2.4985,0;
Duplicates	CHEMBL5188069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188069.sdf