CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI280152_t0 (108710)

Formula C₁₆H₁₈N₆O₇S₂

MW 470.47

InChIKey RIAHBYYSGWWUKY-YTNIGRRSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -0.67

logP 0.4591

PSA 221.21

MR 116.322

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.89556

PM7_Total_Energy_ev -5741.22943

PM7_Electronic_Energy_ev -47158.51203

PM7_Dipole_Debye 7.61934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 427.22

PM7_COSMO_Volue_cubic_ang 500.53

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.3084879360083925

OPENEYE_Name (2~{S},8~{S})-2-[[(2~{Z})-2-allyloxyimino-2-(2-aminothiazol-4-yl)acetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOCC=C)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)C)C(=O)O

Canonical_SMILES C=CCO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)C)C(=O)O

InChI 1/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7-8H,1,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2

InChI_3D 1S/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7-8H,1,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11-/t8-/m0/s1

AuxInfo 1/1/N:7,15,8,16,13,12,1,14,2,5,9,4,11,6,10,3,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:7,15,8,16,13,12,1,14,2,5,9,4,11,6,10,3,21,22,17,18,20,19,25,23,28,24,26,27,29,30,31/E:(27,28)/CRV:31.6/rA:49cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;d7;s2;s4;s9;s5;;s6s13;;s8;s2d3;w9;s4s6;s12s13s19;s3;s11s14;d6;d10;d11;;;s10;s16s18;s1s3;s5s15d26d27;s1;s7;s7;s8;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s21;s21;s22;s28;/rC:7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;.5797,-.8148,0;;2.4888,-.8311,0;5.2744,5.4122,0;4.5279,4.7468,0;6.0864,1.4954,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;-1.9999,.0201,0;4.7309,3.7676,0;7.3418,.2281,0;5.8834,2.4746,0;1.5339,-.5155,0;1.544,.4845,0;8.9271,-.5898,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;-1.01,-.9899,0;-.9899,1.01,0;.9227,-2.5125,0;4.9339,2.7884,0;8.6577,1.1761,0;-.9999,.0101,0;7.8503,2.2643,0;5.1729,5.9017,0;5.7491,5.2553,0;4.0531,4.9037,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;-2.0049,-.4798,0;-1.9949,.5201,0;-2.4999,.0252,0;5.2205,3.8691,0;4.2413,3.6661,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates ChEBI280152_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t0.sdf

Formula	C₁₆H₁₈N₆O₇S₂
MW	470.47
InChIKey	RIAHBYYSGWWUKY-YTNIGRRSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-0.67
logP	0.4591
PSA	221.21
MR	116.322
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.89556
PM7_Total_Energy_ev	-5741.22943
PM7_Electronic_Energy_ev	-47158.51203
PM7_Dipole_Debye	7.61934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	427.22
PM7_COSMO_Volue_cubic_ang	500.53
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.3084879360083925
OPENEYE_Name	(2~{S},8~{S})-2-[[(2~{Z})-2-allyloxyimino-2-(2-aminothiazol-4-yl)acetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOCC=C)C(=O)NC2C(=O)N3C(=C(CN3C2)S(=O)(=O)C)C(=O)O
Canonical_SMILES	C=CCO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)S(=O)(=O)C)C(=O)O
InChI	1/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7-8H,1,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/f/h18,25H,17H2
InChI_3D	1S/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7-8H,1,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11-/t8-/m0/s1
AuxInfo	1/1/N:7,15,8,16,13,12,1,14,2,5,9,4,11,6,10,3,21,22,17,18,20,19,25,23,24,28,26,27,29,30,31/E:(25,26)(27,28)/F:7,15,8,16,13,12,1,14,2,5,9,4,11,6,10,3,21,22,17,18,20,19,25,23,28,24,26,27,29,30,31/E:(27,28)/CRV:31.6/rA:49cCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;d7;s2;s4;s9;s5;;s6s13;;s8;s2d3;w9;s4s6;s12s13s19;s3;s11s14;d6;d10;d11;;;s10;s16s18;s1s3;s5s15d26d27;s1;s7;s7;s8;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s21;s21;s22;s28;/rC:7.8486,1.7643,0;7.0358,1.1816,0;8.3434,.2221,0;.5797,-.8148,0;;2.4888,-.8311,0;5.2744,5.4122,0;4.5279,4.7468,0;6.0864,1.4954,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;-1.9999,.0201,0;4.7309,3.7676,0;7.3418,.2281,0;5.8834,2.4746,0;1.5339,-.5155,0;1.544,.4845,0;8.9271,-.5898,0;4.3904,1.1438,0;2.793,-1.7837,0;-.7191,-1.9607,0;5.5429,-.1491,0;-1.01,-.9899,0;-.9899,1.01,0;.9227,-2.5125,0;4.9339,2.7884,0;8.6577,1.1761,0;-.9999,.0101,0;7.8503,2.2643,0;5.1729,5.9017,0;5.7491,5.2553,0;4.0531,4.9037,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;-2.0049,-.4798,0;-1.9949,.5201,0;-2.4999,.0252,0;5.2205,3.8691,0;4.2413,3.6661,0;9.4246,-.5401,0;8.7215,-1.0456,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	ChEBI280152_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000280000-0000280249/ChEBI280152_t0.sdf