CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31380_m2_t0 (9356)

Formula C₂₂H₁₉N₄O₈S₂

MW 531.53

InChIKey SYLKGLMBLAAGSC-MNULHWAGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.61

logP 1.5506

PSA 221.73

MR 131.087

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.13802

PM7_Total_Energy_ev -6418.84365

PM7_Electronic_Energy_ev -55650.45606

PM7_Dipole_Debye 30.37067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.249

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 458.62

PM7_COSMO_Volue_cubic_ang 559.45

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 6.249

PM7_Energy_Gap_ev 5.43

PM7_Global_Hardness_ev 2.715

PM7_Global_Softness_ev 0.3683241252302026

PM7_Chemical_Potential_ev -3.534

PM7_Electronigativity_ev 3.534

PM7_Back_Donation_Energy_ev -0.67875

PM7_Electrophilicity_ev 2.300028729281768

OPENEYE_Name (6~{R},7~{R})-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2~{R})-2-phenyl-2-sulfonato-acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C[n+]4ccc(cc4)C(=O)N)S(=O)(=O)[O-]

Canonical_SMILES O=C([C@H](S(=O)(=O)O)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccc(cc1)C(=O)N

InChI 1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-1/fC22H19N4O8S2/h24H,23H2/q-1

InChI_3D 1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17-,21-/m1/s1

AuxInfo 1/2/N:1,2,3,4,5,6,7,8,9,21,18,11,10,13,19,12,22,15,17,14,20,16,25,26,23,24,30,32,29,27,31,28,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(30,31)(32,33,34)/F:m/E:m/CRV:25+1,32-1,36.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NNNO-O-OOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;;d12;;s10;s12;;s13;s14;s19;s13;s11s17;s8d9s21;s12s14s20;s15;s17s19;s16;;d14;d15;d16;d17;;;s18s20;s22s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s20;s21;s21;s22;s25;s25;s26;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;2.6047,-2.5117,0;3.4745,-1.0105,0;1.7349,-2.0078,0;2.6047,-.5065,0;3.4701,-2.0105,0;-6.9929,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;4.3353,-2.5118,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;1.7305,-1.0026,0;-1.7375,.0003,0;5.2021,-2.0131,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-5.2429,3.8718,0;-3.45,-.7068,0;4.3338,-3.5118,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.2429,2.8718,0;-4.2429,2.8718,0;-.8713,1.5112,0;-5.2429,2.8718,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;2.6047,-3.0117,0;3.9082,-.7618,0;1.3023,-2.2584,0;2.607,-.0065,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,1.3718,0;5.2029,-1.5131,0;5.6347,-2.2638,0;-3.9929,.5728,0;

Duplicates ChEBI31380_m2_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31380_m2_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31380_m2_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31380_m2_t0.sdf

Formula	C₂₂H₁₉N₄O₈S₂
MW	531.53
InChIKey	SYLKGLMBLAAGSC-MNULHWAGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.61
logP	1.5506
PSA	221.73
MR	131.087
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.13802
PM7_Total_Energy_ev	-6418.84365
PM7_Electronic_Energy_ev	-55650.45606
PM7_Dipole_Debye	30.37067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.249
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	458.62
PM7_COSMO_Volue_cubic_ang	559.45
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	6.249
PM7_Energy_Gap_ev	5.43
PM7_Global_Hardness_ev	2.715
PM7_Global_Softness_ev	0.3683241252302026
PM7_Chemical_Potential_ev	-3.534
PM7_Electronigativity_ev	3.534
PM7_Back_Donation_Energy_ev	-0.67875
PM7_Electrophilicity_ev	2.300028729281768
OPENEYE_Name	(6~{R},7~{R})-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2~{R})-2-phenyl-2-sulfonato-acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C[n+]4ccc(cc4)C(=O)N)S(=O)(=O)[O-]
Canonical_SMILES	O=C([C@H](S(=O)(=O)O)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccc(cc1)C(=O)N
InChI	1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-1/fC22H19N4O8S2/h24H,23H2/q-1
InChI_3D	1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17-,21-/m1/s1
AuxInfo	1/2/N:1,2,3,4,5,6,7,8,9,21,18,11,10,13,19,12,22,15,17,14,20,16,25,26,23,24,30,32,29,27,31,28,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(30,31)(32,33,34)/F:m/E:m/CRV:25+1,32-1,36.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NNNO-O-OOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;;d12;;s10;s12;;s13;s14;s19;s13;s11s17;s8d9s21;s12s14s20;s15;s17s19;s16;;d14;d15;d16;d17;;;s18s20;s22s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s20;s21;s21;s22;s25;s25;s26;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;2.6047,-2.5117,0;3.4745,-1.0105,0;1.7349,-2.0078,0;2.6047,-.5065,0;3.4701,-2.0105,0;-6.9929,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;4.3353,-2.5118,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;1.7305,-1.0026,0;-1.7375,.0003,0;5.2021,-2.0131,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-5.2429,3.8718,0;-3.45,-.7068,0;4.3338,-3.5118,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.2429,2.8718,0;-4.2429,2.8718,0;-.8713,1.5112,0;-5.2429,2.8718,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;2.6047,-3.0117,0;3.9082,-.7618,0;1.3023,-2.2584,0;2.607,-.0065,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,1.3718,0;5.2029,-1.5131,0;5.6347,-2.2638,0;-3.9929,.5728,0;
Duplicates	ChEBI31380_m2_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31380_m2_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31380_m2_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31380_m2_t0.sdf