CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31369_m1_t0 (9339)

Formula C₂₀H₂₅N₅O₇S₂

MW 511.57

InChIKey DASYMCLQENWCJG-VDDAFCAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.2

logP 1.7497

PSA 216.05

MR 128.378

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.0132

PM7_Total_Energy_ev -6142.81705

PM7_Electronic_Energy_ev -56671.49254

PM7_Dipole_Debye 5.16442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 460.79

PM7_COSMO_Volue_cubic_ang 579.23

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 2.863083227162696

OPENEYE_Name 2,2-dimethylpropanoyloxymethyl (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)OCOC(=O)C(C)(C)C)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)C

InChI 1/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/f/h23H,21H2

InChI_3D 1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,11,1,19,5,2,7,12,4,9,6,13,8,10,3,20,24,21,25,22,23,28,26,27,29,32,30,31,34,33/E:(2,3,4)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;;s5;s6;s12;s5;;;;;;s10s15s16s17;s2d3;w7;s4s6s13;s3;s9s12;d6;d8;d9;d10;s8s19;s10s19;s18s22;s1s3;s11s13;s1;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s24;s25;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.8543,-4.5025,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;1.8527,-5.504,0;-.1473,-5.5009,0;.8512,-6.5025,0;-7.2429,.1398,0;-.0094,-3.0011,0;.8527,-5.5025,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.7211,-4.0038,0;-.0079,-2.0011,0;-.011,-4.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;1.8535,-5.004,0;1.8519,-6.004,0;2.3527,-5.5048,0;-.1481,-6.0009,0;-.1465,-5.0009,0;-.6473,-5.5002,0;1.3512,-6.5032,0;.3512,-6.5017,0;.8504,-7.0025,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.4906,-3.0019,0;-.5094,-3.0004,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates ChEBI31369_m1_t0;ChEBI135812_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t0.sdf

Formula	C₂₀H₂₅N₅O₇S₂
MW	511.57
InChIKey	DASYMCLQENWCJG-VDDAFCAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.2
logP	1.7497
PSA	216.05
MR	128.378
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.0132
PM7_Total_Energy_ev	-6142.81705
PM7_Electronic_Energy_ev	-56671.49254
PM7_Dipole_Debye	5.16442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	460.79
PM7_COSMO_Volue_cubic_ang	579.23
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	2.863083227162696
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)OCOC(=O)C(C)(C)C)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)C
InChI	1/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/f/h23H,21H2
InChI_3D	1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,11,1,19,5,2,7,12,4,9,6,13,8,10,3,20,24,21,25,22,23,28,26,27,29,32,30,31,34,33/E:(2,3,4)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;;s5;s6;s12;s5;;;;;;s10s15s16s17;s2d3;w7;s4s6s13;s3;s9s12;d6;d8;d9;d10;s8s19;s10s19;s18s22;s1s3;s11s13;s1;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s24;s25;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.8543,-4.5025,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;1.8527,-5.504,0;-.1473,-5.5009,0;.8512,-6.5025,0;-7.2429,.1398,0;-.0094,-3.0011,0;.8527,-5.5025,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.7211,-4.0038,0;-.0079,-2.0011,0;-.011,-4.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;1.8535,-5.004,0;1.8519,-6.004,0;2.3527,-5.5048,0;-.1481,-6.0009,0;-.1465,-5.0009,0;-.6473,-5.5002,0;1.3512,-6.5032,0;.3512,-6.5017,0;.8504,-7.0025,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;.4906,-3.0019,0;-.5094,-3.0004,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	ChEBI31369_m1_t0;ChEBI135812_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31369_m1_t0.sdf