CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196544 (2539345)

Formula C₈H₁₂N₄O₆

MW 260.21

InChIKey SCFPQDQOQYBHNM-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.47

logP -2.5314

PSA 160.82

MR 51.9518

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.24649

PM7_Total_Energy_ev -3657.96047

PM7_Electronic_Energy_ev -22741.40992

PM7_Dipole_Debye 4.76439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 249.86

PM7_COSMO_Volue_cubic_ang 271.46

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 3.1344007171543318

OPENEYE_Name 5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2~{H}-triazole-4-carbohydroxamic acid

SMILES c1(c(n[nH]n1)C2C(C(C(O2)CO)O)O)C(=O)NO

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]nc1C(=O)NO

InChI 1/C8H12N4O6/c13-1-2-5(14)6(15)7(18-2)3-4(8(16)11-17)10-12-9-3/h2,5-7,13-15,17H,1H2,(H,11,16)(H,9,10,12)/f/h11-12H

InChI_3D 1S/C8H12N4O6/c13-1-2-5(14)6(15)7(18-2)3-4(8(16)11-17)10-12-9-3/h2,5-7,13-15,17H,1H2,(H,11,16)(H,9,10,12)/t2-,5-,6-,7+/m1/s1

AuxInfo 1/1/N:8,7,2,1,6,5,4,3,10,9,12,11,17,16,15,13,18,14/F:m/rA:30cCCCCCCCCNNNNOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s4;s5;s6;s7;d1;d2;s9s10;s3;d3;s4s7;s5;s6;s8;s12;s4;s5;s6;s7;s8;s8;s11;s12;s15;s16;s17;s18;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-4.8403,2.0338,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.9664,1.592,0;-.5345,3.8206,0;-3.3356,4.4905,0;-5.7914,1.7249,0;-.7722,-2.5306,0;-2.0738,1.0026,0;-1.1301,2.1544,0;-1.9363,3.4087,0;-3.3789,3.0315,0;-4.6858,1.5583,0;-4.9948,2.5094,0;1.789,1.1056,0;.3139,-1.7752,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;-.5694,-2.9876,0;

Duplicates CHEMBL5196544

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196544.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196544.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196544.sdf

Formula	C₈H₁₂N₄O₆
MW	260.21
InChIKey	SCFPQDQOQYBHNM-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.47
logP	-2.5314
PSA	160.82
MR	51.9518
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.24649
PM7_Total_Energy_ev	-3657.96047
PM7_Electronic_Energy_ev	-22741.40992
PM7_Dipole_Debye	4.76439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	249.86
PM7_COSMO_Volue_cubic_ang	271.46
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	3.1344007171543318
OPENEYE_Name	5-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2~{H}-triazole-4-carbohydroxamic acid
SMILES	c1(c(n[nH]n1)C2C(C(C(O2)CO)O)O)C(=O)NO
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]nc1C(=O)NO
InChI	1/C8H12N4O6/c13-1-2-5(14)6(15)7(18-2)3-4(8(16)11-17)10-12-9-3/h2,5-7,13-15,17H,1H2,(H,11,16)(H,9,10,12)/f/h11-12H
InChI_3D	1S/C8H12N4O6/c13-1-2-5(14)6(15)7(18-2)3-4(8(16)11-17)10-12-9-3/h2,5-7,13-15,17H,1H2,(H,11,16)(H,9,10,12)/t2-,5-,6-,7+/m1/s1
AuxInfo	1/1/N:8,7,2,1,6,5,4,3,10,9,12,11,17,16,15,13,18,14/F:m/rA:30cCCCCCCCCNNNNOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s4;s5;s6;s7;d1;d2;s9s10;s3;d3;s4s7;s5;s6;s8;s12;s4;s5;s6;s7;s8;s8;s11;s12;s15;s16;s17;s18;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.9711,1.4919,0;-1.5629,2.4047,0;-2.3078,3.0741,0;-3.1759,2.5745,0;-4.8403,2.0338,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.9664,1.592,0;-.5345,3.8206,0;-3.3356,4.4905,0;-5.7914,1.7249,0;-.7722,-2.5306,0;-2.0738,1.0026,0;-1.1301,2.1544,0;-1.9363,3.4087,0;-3.3789,3.0315,0;-4.6858,1.5583,0;-4.9948,2.5094,0;1.789,1.1056,0;.3139,-1.7752,0;-.0372,3.7684,0;-3.132,4.9471,0;-5.8953,1.2358,0;-.5694,-2.9876,0;
Duplicates	CHEMBL5196544
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196544.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196544.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196544.sdf