CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189884_t0 (103998)

Formula C₁₆H₁₅N₃O₁₀S

MW 441.37

InChIKey UJTOVSZPBVTOMC-VIPGNQIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.34

logP 0.0622

PSA 236.34

MR 98.3249

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.98965

PM7_Total_Energy_ev -5851.67701

PM7_Electronic_Energy_ev -47396.4282

PM7_Dipole_Debye 8.93399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -1.571

PM7_COSMO_Area_square_ang 368

PM7_COSMO_Volue_cubic_ang 455.15

PM7_Electron_Affinity_ev 1.571

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -5.499

PM7_Electronigativity_ev 5.499

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 3.8491600050916497

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-carboxylic acid

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)/f/h18,24H

InChI_3D 1S/C16H16N3O10S/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,26,27)(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:1,2,3,4,5,6,7,8,14,13,15,12,10,11,16,9,17,18,19,27,26,28,21,25,22,20,23,29,24,30/E:(26,27)/CRV:19.5/rA:45cCCCCCCCCCCCCCCCCNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;;s11;s12;s13;s14;s15;s5d9;s9s10;s8;s19;d10;d11;d19;s12s16;s11;s13;s14;s15;s7s16;s8s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s18;s25;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;2.0449,-2.2041,0;6.2093,-3.4116,0;7.8181,-.9226,0;6.3196,.9875,0;

Duplicates ChEBI189884_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t0.sdf

Formula	C₁₆H₁₅N₃O₁₀S
MW	441.37
InChIKey	UJTOVSZPBVTOMC-VIPGNQIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.34
logP	0.0622
PSA	236.34
MR	98.3249
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.98965
PM7_Total_Energy_ev	-5851.67701
PM7_Electronic_Energy_ev	-47396.4282
PM7_Dipole_Debye	8.93399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-1.571
PM7_COSMO_Area_square_ang	368
PM7_COSMO_Volue_cubic_ang	455.15
PM7_Electron_Affinity_ev	1.571
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-5.499
PM7_Electronigativity_ev	5.499
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	3.8491600050916497
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-carboxylic acid
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)/f/h18,24H
InChI_3D	1S/C16H16N3O10S/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,26,27)(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:1,2,3,4,5,6,7,8,14,13,15,12,10,11,16,9,17,18,19,27,26,28,21,25,22,20,23,29,24,30/E:(26,27)/CRV:19.5/rA:45cCCCCCCCCCCCCCCCCNNN+O-OOOOOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;;s11;s12;s13;s14;s15;s5d9;s9s10;s8;s19;d10;d11;d19;s12s16;s11;s13;s14;s15;s7s16;s8s9;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s18;s25;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;2.0449,-2.2041,0;6.2093,-3.4116,0;7.8181,-.9226,0;6.3196,.9875,0;
Duplicates	ChEBI189884_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189884_t0.sdf