CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180483 (96312)

Formula C₈H₁₁N₃O₆

MW 245.19

InChIKey JGRLGSOSBSHJIR-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.34

logP -2.4122

PSA 137.93

MR 49.9277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.17832

PM7_Total_Energy_ev -3459.97481

PM7_Electronic_Energy_ev -20717.46792

PM7_Dipole_Debye 5.64489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.718

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 239.58

PM7_COSMO_Volue_cubic_ang 259.94

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 10.718

PM7_Energy_Gap_ev 9.926

PM7_Global_Hardness_ev 4.963

PM7_Global_Softness_ev 0.20149103364900262

PM7_Chemical_Potential_ev -5.755

PM7_Electronigativity_ev 5.755

PM7_Back_Donation_Energy_ev -1.24075

PM7_Electrophilicity_ev 3.336694035865404

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxylic acid

SMILES c1nc(nn1C2C(C(C(O2)CO)O)O)C(=O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)O

InChI 1/C8H11N3O6/c12-1-3-4(13)5(14)7(17-3)11-2-9-6(10-11)8(15)16/h2-5,7,12-14H,1H2,(H,15,16)/f/h15H

InChI_3D 1S/C8H11N3O6/c12-1-3-4(13)5(14)7(17-3)11-2-9-6(10-11)8(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t3-,4-,5-,7-/m1/s1

AuxInfo 1/1/N:8,1,6,4,5,2,7,3,9,10,11,17,15,16,12,14,13/E:(15,16)/F:8,1,6,4,5,2,7,3,9,10,11,17,15,16,14,12,13/rA:28cCCCCCCCCNNNOOOOOOHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;d1s2;d2;s1s7s10;d3;s6s7;s3;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s14;s15;s16;s17;/rC:;1.308,-.9518,0;1.8948,-1.7615,0;1.4634,3.0734,0;.5974,2.5704,0;2.2065,2.4043,0;.8058,1.5908,0;3.7255,1.5354,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.487,-2.6746,0;1.8051,1.488,0;2.8895,-1.6582,0;.4323,4.4875,0;-1.0665,2.028,0;4.5935,1.0389,0;-.4756,.1543,0;1.8347,3.4083,0;.3932,3.0269,0;2.4995,2.8094,0;.3086,1.5381,0;3.9738,1.9694,0;3.4772,1.1014,0;3.1829,-2.0631,0;.6349,4.9446,0;-1.4384,2.3622,0;5.0255,1.2906,0;

Duplicates ChEBI180483

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180483.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180483.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180483.sdf

Formula	C₈H₁₁N₃O₆
MW	245.19
InChIKey	JGRLGSOSBSHJIR-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.34
logP	-2.4122
PSA	137.93
MR	49.9277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.17832
PM7_Total_Energy_ev	-3459.97481
PM7_Electronic_Energy_ev	-20717.46792
PM7_Dipole_Debye	5.64489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.718
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	239.58
PM7_COSMO_Volue_cubic_ang	259.94
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	10.718
PM7_Energy_Gap_ev	9.926
PM7_Global_Hardness_ev	4.963
PM7_Global_Softness_ev	0.20149103364900262
PM7_Chemical_Potential_ev	-5.755
PM7_Electronigativity_ev	5.755
PM7_Back_Donation_Energy_ev	-1.24075
PM7_Electrophilicity_ev	3.336694035865404
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxylic acid
SMILES	c1nc(nn1C2C(C(C(O2)CO)O)O)C(=O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)O
InChI	1/C8H11N3O6/c12-1-3-4(13)5(14)7(17-3)11-2-9-6(10-11)8(15)16/h2-5,7,12-14H,1H2,(H,15,16)/f/h15H
InChI_3D	1S/C8H11N3O6/c12-1-3-4(13)5(14)7(17-3)11-2-9-6(10-11)8(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t3-,4-,5-,7-/m1/s1
AuxInfo	1/1/N:8,1,6,4,5,2,7,3,9,10,11,17,15,16,12,14,13/E:(15,16)/F:8,1,6,4,5,2,7,3,9,10,11,17,15,16,14,12,13/rA:28cCCCCCCCCNNNOOOOOOHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;d1s2;d2;s1s7s10;d3;s6s7;s3;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s14;s15;s16;s17;/rC:;1.308,-.9518,0;1.8948,-1.7615,0;1.4634,3.0734,0;.5974,2.5704,0;2.2065,2.4043,0;.8058,1.5908,0;3.7255,1.5354,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;1.487,-2.6746,0;1.8051,1.488,0;2.8895,-1.6582,0;.4323,4.4875,0;-1.0665,2.028,0;4.5935,1.0389,0;-.4756,.1543,0;1.8347,3.4083,0;.3932,3.0269,0;2.4995,2.8094,0;.3086,1.5381,0;3.9738,1.9694,0;3.4772,1.1014,0;3.1829,-2.0631,0;.6349,4.9446,0;-1.4384,2.3622,0;5.0255,1.2906,0;
Duplicates	ChEBI180483
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180483.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180483.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180483.sdf