CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3488_s0_t1 (1303)

Formula C₂₀H₂₅FN₈O₆S₂

MW 556.59

InChIKey HDQFDWKBUCJOCT-ZLCQGMFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.51

logP 0.4475

PSA 257.06

MR 136.658

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.76083

PM7_Total_Energy_ev -6867.50088

PM7_Electronic_Energy_ev -61828.94878

PM7_Dipole_Debye 23.63412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 494.24

PM7_COSMO_Volue_cubic_ang 614.39

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 6.689

PM7_Global_Hardness_ev 3.3445

PM7_Global_Softness_ev 0.2989983555090447

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.836125

PM7_Electrophilicity_ev 3.479712998953506

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-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]imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1(nc(sn1)N)C(=NOCF)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C=CC[N+](C)(CC(=O)N)CC

Canonical_SMILES FCO/N=C(/c1nsc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)/C=C/C[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/h4-5,10,14,18H,3,6-9H2,1-2H3,(H4-,22,23,25,27,30,33,34)/f/h22-23H2

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/h4-5,10,14,18H,3,6-9H2,1-2H3,(H4-,22,23,25,27,30,33,34)/p+1/b5-4+,24-13-,26-12-/t10-,14+,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+1,34-1/rA:62cCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOO-OOOFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;w6;s1;s4;s8;;s3;s5;s13;;;s7;s11;s15;;s1d2;d1;w8;s4s5s14;s2;s11;s10w13;s16s17s18s19;d9;d5;s9;d10;d11;s20s23;s20;s2s22;s12s14;s3;s4;s6;s7;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s25;s26;s26;/rC:-6.089,1.9024,0;-7.7044,1.9878,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.7237,.3021,0;2.3657,-.4646,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;6.3057,.2258,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.9905,1.8506,0;4.5083,-1.1044,0;3.3507,-.292,0;5.3207,.0532,0;4.1631,.8656,0;-3.6395,4.3519,0;-6.8665,2.5336,0;-6.4468,.9669,0;-4.8642,3.1271,0;-1.7375,.0003,0;-8.6374,2.3477,0;6.9477,-.5409,0;-3.45,1.7129,0;4.3357,-.1194,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;6.6487,1.1652,0;-3.8983,3.3859,0;-3.3807,5.3178,0;-7.4499,1.0203,0;-.8713,1.5112,0;.1701,-.4702,0;-.551,-.8835,0;1.8952,.7717,0;2.1942,-.9343,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.498,1.7643,0;4.483,1.9369,0;3.9042,2.3431,0;5.0008,-1.0181,0;4.0158,-1.1907,0;4.5946,-1.5969,0;3.437,-.7845,0;3.2644,.2005,0;5.2344,.5457,0;5.407,-.4393,0;4.6556,.9519,0;3.6706,.7793,0;-4.1224,4.4813,0;-3.1565,4.2225,0;-8.7148,2.8416,0;-9.0264,2.0336,0;6.7762,-1.0106,0;7.4402,-.4546,0;

Duplicates ChEBI3488_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t1.sdf

Formula	C₂₀H₂₅FN₈O₆S₂
MW	556.59
InChIKey	HDQFDWKBUCJOCT-ZLCQGMFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.51
logP	0.4475
PSA	257.06
MR	136.658
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.76083
PM7_Total_Energy_ev	-6867.50088
PM7_Electronic_Energy_ev	-61828.94878
PM7_Dipole_Debye	23.63412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	494.24
PM7_COSMO_Volue_cubic_ang	614.39
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	6.689
PM7_Global_Hardness_ev	3.3445
PM7_Global_Softness_ev	0.2989983555090447
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.836125
PM7_Electrophilicity_ev	3.479712998953506
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-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]imino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1(nc(sn1)N)C(=NOCF)C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C=CC[N+](C)(CC(=O)N)CC
Canonical_SMILES	FCO/N=C(/c1nsc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)/C=C/C[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/h4-5,10,14,18H,3,6-9H2,1-2H3,(H4-,22,23,25,27,30,33,34)/f/h22-23H2
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/h4-5,10,14,18H,3,6-9H2,1-2H3,(H4-,22,23,25,27,30,33,34)/p+1/b5-4+,24-13-,26-12-/t10-,14+,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+1,34-1/rA:62cCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOO-OOOFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;w6;s1;s4;s8;;s3;s5;s13;;;s7;s11;s15;;s1d2;d1;w8;s4s5s14;s2;s11;s10w13;s16s17s18s19;d9;d5;s9;d10;d11;s20s23;s20;s2s22;s12s14;s3;s4;s6;s7;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s25;s26;s26;/rC:-6.089,1.9024,0;-7.7044,1.9878,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.7237,.3021,0;2.3657,-.4646,0;-5.123,2.1612,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;6.3057,.2258,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.9905,1.8506,0;4.5083,-1.1044,0;3.3507,-.292,0;5.3207,.0532,0;4.1631,.8656,0;-3.6395,4.3519,0;-6.8665,2.5336,0;-6.4468,.9669,0;-4.8642,3.1271,0;-1.7375,.0003,0;-8.6374,2.3477,0;6.9477,-.5409,0;-3.45,1.7129,0;4.3357,-.1194,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;6.6487,1.1652,0;-3.8983,3.3859,0;-3.3807,5.3178,0;-7.4499,1.0203,0;-.8713,1.5112,0;.1701,-.4702,0;-.551,-.8835,0;1.8952,.7717,0;2.1942,-.9343,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.498,1.7643,0;4.483,1.9369,0;3.9042,2.3431,0;5.0008,-1.0181,0;4.0158,-1.1907,0;4.5946,-1.5969,0;3.437,-.7845,0;3.2644,.2005,0;5.2344,.5457,0;5.407,-.4393,0;4.6556,.9519,0;3.6706,.7793,0;-4.1224,4.4813,0;-3.1565,4.2225,0;-8.7148,2.8416,0;-9.0264,2.0336,0;6.7762,-1.0106,0;7.4402,-.4546,0;
Duplicates	ChEBI3488_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3488_s0_t1.sdf