CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198117 (2541023)

Formula C₉H₁₄N₄O₅

MW 258.23

InChIKey SXBISKQFSXGYJX-GLQJTRGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP -1.852

PSA 154.58

MR 55.973

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.09694

PM7_Total_Energy_ev -3514.48428

PM7_Electronic_Energy_ev -22994.18682

PM7_Dipole_Debye 6.62412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 249.87

PM7_COSMO_Volue_cubic_ang 283.3

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -5.4755

PM7_Electronigativity_ev 5.4755

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 3.2648481160840683

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

SMILES c1(c(n[nH]n1)C2C(C(C(O2)CO)O)(C)O)C(=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)c1n[nH]nc1C(=O)N

InChI 1/C9H14N4O5/c1-9(17)6(15)3(2-14)18-7(9)4-5(8(10)16)12-13-11-4/h3,6-7,14-15,17H,2H2,1H3,(H2,10,16)(H,11,12,13)/f/h13H,10H2

InChI_3D 1S/C9H14N4O5/c1-9(17)6(15)3(2-14)18-7(9)4-5(8(10)16)12-13-11-4/h3,6-7,14-15,17H,2H2,1H3,(H2,10,16)(H,11,12,13)/t3-,6-,7+,9-/m1/s1

AuxInfo 1/1/N:8,9,6,2,1,5,4,3,7,13,11,10,12,18,16,14,17,15/F:m/rA:32cCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s4s5;s7;s6;d1;d2;s10s11;s3;d3;s4s6;s5;s7;s9;s4;s5;s6;s8;s8;s8;s9;s9;s12;s13;s13;s16;s17;s18;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;-2.8706,1.09,0;-2.4621,.1774,0;-2.1259,1.7597,0;-1.0987,3.1764,0;-4.1265,-.3633,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-1.4668,.2778,0;-3.8996,2.5056,0;-2.8692,2.4287,0;-5.0776,-.6723,0;-1.0548,1.7174,0;-3.3034,.8396,0;-2.3592,-.3119,0;-.6939,2.8829,0;-1.5035,3.47,0;-.8052,3.5812,0;-4.281,.1122,0;-3.972,-.8389,0;1.789,1.1056,0;.3139,-1.7752,0;-.4777,-2.1264,0;-4.3968,2.4532,0;-2.7653,2.9178,0;-5.4491,-.3377,0;

Duplicates CHEMBL5198117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198117.sdf

Formula	C₉H₁₄N₄O₅
MW	258.23
InChIKey	SXBISKQFSXGYJX-GLQJTRGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	-1.852
PSA	154.58
MR	55.973
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.09694
PM7_Total_Energy_ev	-3514.48428
PM7_Electronic_Energy_ev	-22994.18682
PM7_Dipole_Debye	6.62412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	249.87
PM7_COSMO_Volue_cubic_ang	283.3
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-5.4755
PM7_Electronigativity_ev	5.4755
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	3.2648481160840683
OPENEYE_Name	5-[(2~{S},3~{R},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]-2~{H}-triazole-4-carboxamide
SMILES	c1(c(n[nH]n1)C2C(C(C(O2)CO)O)(C)O)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)c1n[nH]nc1C(=O)N
InChI	1/C9H14N4O5/c1-9(17)6(15)3(2-14)18-7(9)4-5(8(10)16)12-13-11-4/h3,6-7,14-15,17H,2H2,1H3,(H2,10,16)(H,11,12,13)/f/h13H,10H2
InChI_3D	1S/C9H14N4O5/c1-9(17)6(15)3(2-14)18-7(9)4-5(8(10)16)12-13-11-4/h3,6-7,14-15,17H,2H2,1H3,(H2,10,16)(H,11,12,13)/t3-,6-,7+,9-/m1/s1
AuxInfo	1/1/N:8,9,6,2,1,5,4,3,7,13,11,10,12,18,16,14,17,15/F:m/rA:32cCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;s4s5;s7;s6;d1;d2;s10s11;s3;d3;s4s6;s5;s7;s9;s4;s5;s6;s8;s8;s8;s9;s9;s12;s13;s13;s16;s17;s18;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;-2.8706,1.09,0;-2.4621,.1774,0;-2.1259,1.7597,0;-1.0987,3.1764,0;-4.1265,-.3633,0;1.0015,0,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-1.4668,.2778,0;-3.8996,2.5056,0;-2.8692,2.4287,0;-5.0776,-.6723,0;-1.0548,1.7174,0;-3.3034,.8396,0;-2.3592,-.3119,0;-.6939,2.8829,0;-1.5035,3.47,0;-.8052,3.5812,0;-4.281,.1122,0;-3.972,-.8389,0;1.789,1.1056,0;.3139,-1.7752,0;-.4777,-2.1264,0;-4.3968,2.4532,0;-2.7653,2.9178,0;-5.4491,-.3377,0;
Duplicates	CHEMBL5198117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198117.sdf