CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198046 (2540952)

Formula C₂₄H₂₂N₂O₆S₂

MW 498.57

InChIKey MQJSHNVWEVJWII-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.8442

PSA 163.61

MR 132.581

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.31902

PM7_Total_Energy_ev -5740.29745

PM7_Electronic_Energy_ev -52929.0274

PM7_Dipole_Debye 4.61764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 418.84

PM7_COSMO_Volue_cubic_ang 572.85

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 3.247913877952756

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

SMILES c1ccc(cc1)C(=O)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)Cc4ccccc4)OC)C(=O)O

Canonical_SMILES CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccccc1

InChI 1/C24H22N2O6S2/c1-32-24(25-18(27)12-15-8-4-2-5-9-15)22(31)26-19(20(28)29)17(14-34-23(24)26)13-33-21(30)16-10-6-3-7-11-16/h2-11,23H,12-14H2,1H3,(H,25,27)(H,28,29)/f/h25,28H

InChI_3D 1S/C24H22N2O6S2/c1-32-24(25-18(27)12-15-8-4-2-5-9-15)22(31)26-19(20(28)29)17(14-34-23(24)26)13-33-21(30)16-10-6-3-7-11-16/h2-11,23H,12-14H2,1H3,(H,25,27)(H,28,29)/t23-,24+/m1/s1

AuxInfo 1/1/N:22,2,1,5,6,3,4,9,10,7,8,23,24,19,12,11,14,18,13,17,16,15,20,21,26,25,30,29,31,28,27,32,34,33/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:22,2,1,5,6,3,4,9,10,7,8,23,24,19,12,11,14,18,13,17,16,15,20,21,26,25,30,31,29,28,27,32,34,33/E:(4,5)(6,7)(8,9)(10,11)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;s13;;s14;;s15s20;;s12s18;s14;s13s15s20;s18s21;d15;d16;d17;d18;s17;s21s22;s19s20;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s22;s22;s22;s23;s23;s24;s24;s26;s31;/rC:5.2021,-2.0131,0;-9.0033,.1398,0;4.3367,-2.5143,0;5.2065,-1.0131,0;-8.5058,1.0073,0;-8.5058,-.7277,0;3.467,-2.0104,0;4.3368,-.5092,0;-7.5006,1.0073,0;-7.5006,-.7277,0;3.4626,-1.0053,0;-6.9929,.1398,0;-.8716,-.4998,0;;-2.7429,.0003,0;2.5973,-.504,0;-.8731,-1.4998,0;-4.9929,.1398,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;-5.9929,.1398,0;.8653,-.5013,0;-1.7375,.0003,0;-4.4929,1.0058,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-4.4929,-.7263,0;-.0079,-2.0011,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;5.6347,-2.2638,0;-9.5033,.1398,0;4.3367,-3.0143,0;5.6403,-.7644,0;-8.7564,1.4399,0;-8.7564,-1.1604,0;3.0343,-2.261,0;4.339,-.0092,0;-7.2519,1.441,0;-7.2519,-1.1615,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;-5.9929,.6398,0;-5.9929,-.3602,0;1.1159,-.0687,0;.6146,-.9339,0;-4.7429,1.4388,0;-.0087,-2.5011,0;

Duplicates CHEMBL5198046

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198046.sdf

Formula	C₂₄H₂₂N₂O₆S₂
MW	498.57
InChIKey	MQJSHNVWEVJWII-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.8442
PSA	163.61
MR	132.581
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.31902
PM7_Total_Energy_ev	-5740.29745
PM7_Electronic_Energy_ev	-52929.0274
PM7_Dipole_Debye	4.61764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	418.84
PM7_COSMO_Volue_cubic_ang	572.85
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	3.247913877952756
OPENEYE_Name	(6~{R},7~{S})-3-(benzoylsulfanylmethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(cc1)C(=O)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)Cc4ccccc4)OC)C(=O)O
Canonical_SMILES	CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccccc1
InChI	1/C24H22N2O6S2/c1-32-24(25-18(27)12-15-8-4-2-5-9-15)22(31)26-19(20(28)29)17(14-34-23(24)26)13-33-21(30)16-10-6-3-7-11-16/h2-11,23H,12-14H2,1H3,(H,25,27)(H,28,29)/f/h25,28H
InChI_3D	1S/C24H22N2O6S2/c1-32-24(25-18(27)12-15-8-4-2-5-9-15)22(31)26-19(20(28)29)17(14-34-23(24)26)13-33-21(30)16-10-6-3-7-11-16/h2-11,23H,12-14H2,1H3,(H,25,27)(H,28,29)/t23-,24+/m1/s1
AuxInfo	1/1/N:22,2,1,5,6,3,4,9,10,7,8,23,24,19,12,11,14,18,13,17,16,15,20,21,26,25,30,29,31,28,27,32,34,33/E:(4,5)(6,7)(8,9)(10,11)(28,29)/F:22,2,1,5,6,3,4,9,10,7,8,23,24,19,12,11,14,18,13,17,16,15,20,21,26,25,30,31,29,28,27,32,34,33/E:(4,5)(6,7)(8,9)(10,11)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11;s13;;s14;;s15s20;;s12s18;s14;s13s15s20;s18s21;d15;d16;d17;d18;s17;s21s22;s19s20;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s22;s22;s22;s23;s23;s24;s24;s26;s31;/rC:5.2021,-2.0131,0;-9.0033,.1398,0;4.3367,-2.5143,0;5.2065,-1.0131,0;-8.5058,1.0073,0;-8.5058,-.7277,0;3.467,-2.0104,0;4.3368,-.5092,0;-7.5006,1.0073,0;-7.5006,-.7277,0;3.4626,-1.0053,0;-6.9929,.1398,0;-.8716,-.4998,0;;-2.7429,.0003,0;2.5973,-.504,0;-.8731,-1.4998,0;-4.9929,.1398,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;-5.9929,.1398,0;.8653,-.5013,0;-1.7375,.0003,0;-4.4929,1.0058,0;-3.45,-.7068,0;2.5988,.496,0;-1.7399,-1.9985,0;-4.4929,-.7263,0;-.0079,-2.0011,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;5.6347,-2.2638,0;-9.5033,.1398,0;4.3367,-3.0143,0;5.6403,-.7644,0;-8.7564,1.4399,0;-8.7564,-1.1604,0;3.0343,-2.261,0;4.339,-.0092,0;-7.2519,1.441,0;-7.2519,-1.1615,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;-5.9929,.6398,0;-5.9929,-.3602,0;1.1159,-.0687,0;.6146,-.9339,0;-4.7429,1.4388,0;-.0087,-2.5011,0;
Duplicates	CHEMBL5198046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198046.sdf