CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3488_s0_t0 (1302)

Formula C₂₀H₂₅FN₈O₆S₂

MW 556.59

InChIKey XAKKNLNAJBNLPC-FSYABMEJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.95

logP 0.6249

PSA 256.73

MR 135.301

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.11301

PM7_Total_Energy_ev -6868.79276

PM7_Electronic_Energy_ev -60833.96601

PM7_Dipole_Debye 20.57769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.989

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 501.14

PM7_COSMO_Volue_cubic_ang 613.32

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 7.989

PM7_Energy_Gap_ev 6.663

PM7_Global_Hardness_ev 3.3315

PM7_Global_Softness_ev 0.30016509079993997

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.832875

PM7_Electrophilicity_ev 3.2556365375956777

OPENEYE_Name (6~{R},7~{R})-3-[(~{E})-3-[(~{S})-(2-amino-2-oxo-ethyl)-ethyl-methyl-ammonio]prop-1-enyl]-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1(nc(sn1)N)C(=NOCF)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C=CC[N+](C)(CC(=O)N)CC

Canonical_SMILES FCO/N=C(/c1nsc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=CC[N@@+](CC(=O)N)(CC)C

InChI 1/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/f/h24H,22-23H2

InChI_3D 1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/p+1/b5-4+,26-12-/t13-,18-,29+/m1/s1

AuxInfo 1/2/N:15,16,19,7,6,17,18,12,20,3,11,8,13,4,1,10,5,14,9,2,35,26,25,27,21,23,22,24,28,33,32,30,29,31,34,37,36/E:(33,34)/F:m/E:m/CRV:29+1,33-1/rA:62cCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;s3;w6;s1;s4;s8;;s3;s5;s13;;;s7;s11;s15;;s1d2;d1;w8;s4s5s14;s2;s11;s10s13;s16s17s18s19;s9;d5;d9;d10;d11;s20s23;s20;s2s22;s12s14;s6;s7;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s25;s26;s26;s27;/rC:-5.7429,2.7379,0;-6.9455,3.8197,0;;-.8716,-.4998,0;-2.7429,.0003,0;.8653,-.5013,0;.8637,-1.5013,0;-5.2429,1.8718,0;-.8743,-2.2498,0;-4.2429,1.8718,0;4.3248,-3.5066,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.5916,-4.2345,0;3.0956,-1.6387,0;1.729,-2.0026,0;3.4595,-3.0053,0;2.0929,-3.3692,0;-7.2429,.1398,0;-6.739,2.8413,0;-5.3344,3.6523,0;-5.7429,1.0058,0;-1.7375,.0003,0;-7.8598,4.225,0;4.3233,-4.5066,0;-3.7429,1.0058,0;2.5943,-2.504,0;-.0091,-2.7511,0;-3.45,-.7068,0;-1.7411,-2.7485,0;-3.7429,2.7379,0;5.1916,-3.0079,0;-6.7429,1.0058,0;-7.7429,-.7263,0;-6.0815,4.3239,0;-.8713,1.5112,0;1.2987,-.252,0;.4303,-1.7507,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.0243,-4.4851,0;1.159,-3.9838,0;1.341,-4.6671,0;2.663,-1.388,0;3.3462,-1.2061,0;3.5282,-1.8893,0;1.4783,-2.4353,0;1.9797,-1.57,0;3.7102,-2.5726,0;3.2089,-3.4379,0;2.5256,-3.6199,0;1.6603,-3.1186,0;-6.8099,-.1102,0;-7.6759,.3898,0;-7.9128,4.7221,0;-8.2638,3.9304,0;3.8899,-4.7559,0;4.7559,-4.7572,0;-3.9929,.5728,0;

Duplicates ChEBI3488_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t0.sdf

Formula	C₂₀H₂₅FN₈O₆S₂
MW	556.59
InChIKey	XAKKNLNAJBNLPC-FSYABMEJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.95
logP	0.6249
PSA	256.73
MR	135.301
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.11301
PM7_Total_Energy_ev	-6868.79276
PM7_Electronic_Energy_ev	-60833.96601
PM7_Dipole_Debye	20.57769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.989
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	501.14
PM7_COSMO_Volue_cubic_ang	613.32
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	7.989
PM7_Energy_Gap_ev	6.663
PM7_Global_Hardness_ev	3.3315
PM7_Global_Softness_ev	0.30016509079993997
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.832875
PM7_Electrophilicity_ev	3.2556365375956777
OPENEYE_Name	(6~{R},7~{R})-3-[(~{E})-3-[(~{S})-(2-amino-2-oxo-ethyl)-ethyl-methyl-ammonio]prop-1-enyl]-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1(nc(sn1)N)C(=NOCF)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C=CC[N+](C)(CC(=O)N)CC
Canonical_SMILES	FCO/N=C(/c1nsc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=CC[N@@+](CC(=O)N)(CC)C
InChI	1/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/f/h24H,22-23H2
InChI_3D	1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/p+1/b5-4+,26-12-/t13-,18-,29+/m1/s1
AuxInfo	1/2/N:15,16,19,7,6,17,18,12,20,3,11,8,13,4,1,10,5,14,9,2,35,26,25,27,21,23,22,24,28,33,32,30,29,31,34,37,36/E:(33,34)/F:m/E:m/CRV:29+1,33-1/rA:62cCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;s3;w6;s1;s4;s8;;s3;s5;s13;;;s7;s11;s15;;s1d2;d1;w8;s4s5s14;s2;s11;s10s13;s16s17s18s19;s9;d5;d9;d10;d11;s20s23;s20;s2s22;s12s14;s6;s7;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s25;s26;s26;s27;/rC:-5.7429,2.7379,0;-6.9455,3.8197,0;;-.8716,-.4998,0;-2.7429,.0003,0;.8653,-.5013,0;.8637,-1.5013,0;-5.2429,1.8718,0;-.8743,-2.2498,0;-4.2429,1.8718,0;4.3248,-3.5066,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.5916,-4.2345,0;3.0956,-1.6387,0;1.729,-2.0026,0;3.4595,-3.0053,0;2.0929,-3.3692,0;-7.2429,.1398,0;-6.739,2.8413,0;-5.3344,3.6523,0;-5.7429,1.0058,0;-1.7375,.0003,0;-7.8598,4.225,0;4.3233,-4.5066,0;-3.7429,1.0058,0;2.5943,-2.504,0;-.0091,-2.7511,0;-3.45,-.7068,0;-1.7411,-2.7485,0;-3.7429,2.7379,0;5.1916,-3.0079,0;-6.7429,1.0058,0;-7.7429,-.7263,0;-6.0815,4.3239,0;-.8713,1.5112,0;1.2987,-.252,0;.4303,-1.7507,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.0243,-4.4851,0;1.159,-3.9838,0;1.341,-4.6671,0;2.663,-1.388,0;3.3462,-1.2061,0;3.5282,-1.8893,0;1.4783,-2.4353,0;1.9797,-1.57,0;3.7102,-2.5726,0;3.2089,-3.4379,0;2.5256,-3.6199,0;1.6603,-3.1186,0;-6.8099,-.1102,0;-7.6759,.3898,0;-7.9128,4.7221,0;-8.2638,3.9304,0;3.8899,-4.7559,0;4.7559,-4.7572,0;-3.9929,.5728,0;
Duplicates	ChEBI3488_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t0.sdf