CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192297_m1 (2534669)

Formula C₁₁H₁₄NO₄S

MW 256.3

InChIKey DNBCJWHAPHHAMW-JDLFWRHDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.441

PSA 103.14

MR 67.8246

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.07141

PM7_Total_Energy_ev -3085.15647

PM7_Electronic_Energy_ev -19735.77342

PM7_Dipole_Debye 13.83638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.611

PM7_LUMO_Energy_ev 3.426

PM7_COSMO_Area_square_ang 259.13

PM7_COSMO_Volue_cubic_ang 295.78

PM7_Electron_Affinity_ev -3.426

PM7_Ionization_Energy_ev 4.611

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -0.5925

PM7_Electronigativity_ev 0.5925

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 0.04368001119820829

OPENEYE_Name (4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)SC)C(=O)[O-]

Canonical_SMILES CSC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C

InChI 1/C11H15NO4S/c1-4-7-6(5(2)13)10(14)12(7)8(11(15)16)9(4)17-3/h4-7,13H,1-3H3,(H,15,16)/p-1/fC11H14NO4S/q-1

InChI_3D 1S/C11H15NO4S/c1-4-7-6(5(2)13)10(14)12(7)8(11(15)16)9(4)17-3/h4-7,13H,1-3H3,(H,15,16)/t4-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:8,9,10,5,11,6,7,1,2,3,4,12,16,14,13,15,17/E:(15,16)/F:m/E:m/rA:31cCCCCCCCCCCCNO-OOOSHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s5s6;s5;;;s6s9;s1s3s7;s4;d3;d4;s11;s2s10;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s16;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.0476,-2.4735,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.2994,2.4079,0;-4.5392,.5002,0;1.4999,-.8662,0;-3.5392,.5002,0;-1.5392,-.4999,0;.9305,-2.6816,0;-3.2463,-1.207,0;-.7169,-3.2166,0;-3.5392,-.4998,0;1,-.0001,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;1.9329,-.6163,0;1.0669,-1.1162,0;1.7498,-1.2993,0;-3.5392,1.0002,0;-3.9722,-.7498,0;

Duplicates CHEMBL5192297_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192297_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192297_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192297_m1.sdf

Formula	C₁₁H₁₄NO₄S
MW	256.3
InChIKey	DNBCJWHAPHHAMW-JDLFWRHDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.441
PSA	103.14
MR	67.8246
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.07141
PM7_Total_Energy_ev	-3085.15647
PM7_Electronic_Energy_ev	-19735.77342
PM7_Dipole_Debye	13.83638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.611
PM7_LUMO_Energy_ev	3.426
PM7_COSMO_Area_square_ang	259.13
PM7_COSMO_Volue_cubic_ang	295.78
PM7_Electron_Affinity_ev	-3.426
PM7_Ionization_Energy_ev	4.611
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-0.5925
PM7_Electronigativity_ev	0.5925
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	0.04368001119820829
OPENEYE_Name	(4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)SC)C(=O)[O-]
Canonical_SMILES	CSC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
InChI	1/C11H15NO4S/c1-4-7-6(5(2)13)10(14)12(7)8(11(15)16)9(4)17-3/h4-7,13H,1-3H3,(H,15,16)/p-1/fC11H14NO4S/q-1
InChI_3D	1S/C11H15NO4S/c1-4-7-6(5(2)13)10(14)12(7)8(11(15)16)9(4)17-3/h4-7,13H,1-3H3,(H,15,16)/t4-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:8,9,10,5,11,6,7,1,2,3,4,12,16,14,13,15,17/E:(15,16)/F:m/E:m/rA:31cCCCCCCCCCCCNO-OOOSHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s5s6;s5;;;s6s9;s1s3s7;s4;d3;d4;s11;s2s10;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s16;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.0476,-2.4735,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.2994,2.4079,0;-4.5392,.5002,0;1.4999,-.8662,0;-3.5392,.5002,0;-1.5392,-.4999,0;.9305,-2.6816,0;-3.2463,-1.207,0;-.7169,-3.2166,0;-3.5392,-.4998,0;1,-.0001,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;1.9329,-.6163,0;1.0669,-1.1162,0;1.7498,-1.2993,0;-3.5392,1.0002,0;-3.9722,-.7498,0;
Duplicates	CHEMBL5192297_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192297_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192297_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192297_m1.sdf