CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189884_t1 (103999)

Formula C₁₆H₁₄N₃O₁₀S

MW 440.36

InChIKey UJTOVSZPBVTOMC-NEEUCFHQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP 0.42

logP 0.1708

PSA 232.5

MR 99.9054

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.07013

PM7_Total_Energy_ev -5841.09419

PM7_Electronic_Energy_ev -47184.3213

PM7_Dipole_Debye 10.49873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.449

PM7_LUMO_Energy_ev 0.889

PM7_COSMO_Area_square_ang 364.66

PM7_COSMO_Volue_cubic_ang 447.68

PM7_Electron_Affinity_ev -0.889

PM7_Ionization_Energy_ev 6.449

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -2.78

PM7_Electronigativity_ev 2.78

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 1.0532025074952303

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-[(5-nitrothiazol-2-yl)carbamoyl]phenoxy]tetrahydropyran-2-carboxylate

SMILES c1ccc(c(c1)C(=O)Nc2ncc(s2)N(=O)=O)OC3C(C(C(C(O3)C(=O)[O-])O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccccc2C(=O)Nc2ncc(s2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/p-1/fC16H14N3O10S/h18H/q-1

InChI_3D 1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,13,15,12,10,11,16,9,17,18,19,27,26,28,21,22,25,20,23,29,24,30/E:(24,25)(26,27)/F:m/E:m/CRV:19.5/rA:44cCCCCCCCCCCCCCCCCNNNOOOOOO-OOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;;s11;s12;s13;s14;s15;s5d9;s9s10;s8;d19;d10;d11;d19;s12s16;s11;s13;s14;s15;s7s16;s8s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s18;s26;s27;s28;/rC:4.5841,3.8367,0;5.3303,3.1709,0;3.6326,3.5289,0;5.1229,2.1873,0;;3.4252,2.5453,0;4.1693,1.8695,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;3.0666,-1.3637,0;4.0662,-1.3891,0;5.0003,-1.7605,0;5.7831,-1.1382,0;5.6413,-.1483,0;4.7072,.2231,0;1.0014,0,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.0006,.5911,0;1.7315,2.9076,0;2.5887,-.4853,0;-1.466,2.2386,0;3.915,-.3954,0;2.5447,-2.2168,0;6.3096,-2.9217,0;7.445,-.5898,0;5.8447,.8308,0;3.963,.891,0;.5007,1.5426,0;4.6873,4.3259,0;5.8054,3.3269,0;3.261,3.8634,0;5.496,1.8544,0;-.2944,-.4041,0;3.966,-1.879,0;4.7381,-2.1863,0;6.0207,-1.5781,0;6.1411,-.1639,0;4.9707,.6481,0;2.6357,.9246,0;6.2093,-3.4116,0;7.8181,-.9226,0;6.3196,.9875,0;

Duplicates ChEBI189884_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t1.sdf

Formula	C₁₆H₁₄N₃O₁₀S
MW	440.36
InChIKey	UJTOVSZPBVTOMC-NEEUCFHQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	0.42
logP	0.1708
PSA	232.5
MR	99.9054
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.07013
PM7_Total_Energy_ev	-5841.09419
PM7_Electronic_Energy_ev	-47184.3213
PM7_Dipole_Debye	10.49873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.449
PM7_LUMO_Energy_ev	0.889
PM7_COSMO_Area_square_ang	364.66
PM7_COSMO_Volue_cubic_ang	447.68
PM7_Electron_Affinity_ev	-0.889
PM7_Ionization_Energy_ev	6.449
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-2.78
PM7_Electronigativity_ev	2.78
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	1.0532025074952303
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-[(5-nitrothiazol-2-yl)carbamoyl]phenoxy]tetrahydropyran-2-carboxylate
SMILES	c1ccc(c(c1)C(=O)Nc2ncc(s2)N(=O)=O)OC3C(C(C(C(O3)C(=O)[O-])O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccccc2C(=O)Nc2ncc(s2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/p-1/fC16H14N3O10S/h18H/q-1
InChI_3D	1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,13,15,12,10,11,16,9,17,18,19,27,26,28,21,22,25,20,23,29,24,30/E:(24,25)(26,27)/F:m/E:m/CRV:19.5/rA:44cCCCCCCCCCCCCCCCCNNNOOOOOO-OOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;;s11;s12;s13;s14;s15;s5d9;s9s10;s8;d19;d10;d11;d19;s12s16;s11;s13;s14;s15;s7s16;s8s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s18;s26;s27;s28;/rC:4.5841,3.8367,0;5.3303,3.1709,0;3.6326,3.5289,0;5.1229,2.1873,0;;3.4252,2.5453,0;4.1693,1.8695,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;3.0666,-1.3637,0;4.0662,-1.3891,0;5.0003,-1.7605,0;5.7831,-1.1382,0;5.6413,-.1483,0;4.7072,.2231,0;1.0014,0,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.0006,.5911,0;1.7315,2.9076,0;2.5887,-.4853,0;-1.466,2.2386,0;3.915,-.3954,0;2.5447,-2.2168,0;6.3096,-2.9217,0;7.445,-.5898,0;5.8447,.8308,0;3.963,.891,0;.5007,1.5426,0;4.6873,4.3259,0;5.8054,3.3269,0;3.261,3.8634,0;5.496,1.8544,0;-.2944,-.4041,0;3.966,-1.879,0;4.7381,-2.1863,0;6.0207,-1.5781,0;6.1411,-.1639,0;4.9707,.6481,0;2.6357,.9246,0;6.2093,-3.4116,0;7.8181,-.9226,0;6.3196,.9875,0;
Duplicates	ChEBI189884_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t1.sdf