CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3480_t1 (1293)

Formula C₁₈H₁₇N₆O₅S₂

MW 461.49

InChIKey AFDPEXJUBQNSMP-BUXPRISKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.15

logP -0.0742

PSA 201.47

MR 115.743

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.53867

PM7_Total_Energy_ev -5385.72017

PM7_Electronic_Energy_ev -46724.52278

PM7_Dipole_Debye 12.22255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.893

PM7_LUMO_Energy_ev 1.002

PM7_COSMO_Area_square_ang 373.57

PM7_COSMO_Volue_cubic_ang 506.23

PM7_Electron_Affinity_ev -1.002

PM7_Ionization_Energy_ev 5.893

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -2.4455

PM7_Electronigativity_ev 2.4455

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 0.8673633430021754

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

SMILES c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnnn4C)O

Canonical_SMILES O[C@@H](C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C)c1ccccc1

InChI 1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,10,12-13,16,25H,7-8H2,1H3,(H,28,29)/p-1/fC18H17N6O5S2/q-1

InChI_3D 1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,10,12-13,16,25H,7-8H2,1H3,(H,28,29)/b19-11-/t10-,12-,13+,16+/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,13,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,29,27,25,26,28,30,31/E:(3,4)(5,6)(28,29)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNNOOOO-OSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;;s9;s10;s14;;s9;s6s12;d7;s19;d20;s7s16s21;s8s10s15;s12w14;d10;d11;d12;s11;s18;s13s15;s7s17;s1;s2;s3;s4;s5;s8;s9;s13;s13;s15;s16;s16;s16;s17;s17;s18;s29;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-5.8301,2.8683,0;3.309,2.1185,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.0585,1.773,0;1.7237,.3021,0;-5.123,2.1612,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;4.2718,2.3903,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;-4.4159,2.8683,0;-.8713,1.5112,0;2.7087,.4747,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;1.81,-.1904,0;1.6374,.7946,0;-5.4766,1.8076,0;-3.933,2.7389,0;

Duplicates ChEBI3480_t1;ChEBI34614_m1_t1;ChEBI53652_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t1.sdf

Formula	C₁₈H₁₇N₆O₅S₂
MW	461.49
InChIKey	AFDPEXJUBQNSMP-BUXPRISKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.15
logP	-0.0742
PSA	201.47
MR	115.743
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.53867
PM7_Total_Energy_ev	-5385.72017
PM7_Electronic_Energy_ev	-46724.52278
PM7_Dipole_Debye	12.22255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.893
PM7_LUMO_Energy_ev	1.002
PM7_COSMO_Area_square_ang	373.57
PM7_COSMO_Volue_cubic_ang	506.23
PM7_Electron_Affinity_ev	-1.002
PM7_Ionization_Energy_ev	5.893
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-2.4455
PM7_Electronigativity_ev	2.4455
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	0.8673633430021754
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-hydroxy-2-phenyl-acetyl]imino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnnn4C)O
Canonical_SMILES	O[C@@H](C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C)c1ccccc1
InChI	1/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,10,12-13,16,25H,7-8H2,1H3,(H,28,29)/p-1/fC18H17N6O5S2/q-1
InChI_3D	1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,10,12-13,16,25H,7-8H2,1H3,(H,28,29)/b19-11-/t10-,12-,13+,16+/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,13,17,6,9,14,8,18,12,10,15,11,7,24,19,20,21,22,23,29,27,25,26,28,30,31/E:(3,4)(5,6)(28,29)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNNOOOO-OSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;;s9;s10;s14;;s9;s6s12;d7;s19;d20;s7s16s21;s8s10s15;s12w14;d10;d11;d12;s11;s18;s13s15;s7s17;s1;s2;s3;s4;s5;s8;s9;s13;s13;s15;s16;s16;s16;s17;s17;s18;s29;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-5.8301,2.8683,0;3.309,2.1185,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.0585,1.773,0;1.7237,.3021,0;-5.123,2.1612,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;4.2718,2.3903,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;-4.4159,2.8683,0;-.8713,1.5112,0;2.7087,.4747,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;1.81,-.1904,0;1.6374,.7946,0;-5.4766,1.8076,0;-3.933,2.7389,0;
Duplicates	ChEBI3480_t1;ChEBI34614_m1_t1;ChEBI53652_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3480_t1.sdf