CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00811 (918)

Formula C₈H₁₂N₄O₅

MW 244.21

InChIKey IWUCXVSUMQZMFG-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -2.3112

PSA 143.72

MR 51.0633

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.71727

PM7_Total_Energy_ev -3364.727

PM7_Electronic_Energy_ev -20625.48989

PM7_Dipole_Debye 5.34779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 241.83

PM7_COSMO_Volue_cubic_ang 262.44

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -5.3765

PM7_Electronigativity_ev 5.3765

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 2.9638831385214806

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

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

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

InChI 1/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/f/h9H2

InChI_3D 1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:8,1,6,4,5,3,2,7,12,9,10,11,17,15,16,13,14/F:m/rA:29cCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;d1s2;d2;s1s7s10;s3;d3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s12;s12;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;2.8895,-1.6582,0;1.487,-2.6746,0;1.8051,1.488,0;.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;3.0934,-1.2017,0;3.1829,-2.0631,0;.6349,4.9446,0;-1.4384,2.3622,0;5.0255,1.2906,0;

Duplicates DB00811;DB06523

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00811.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00811.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00811.sdf

Formula	C₈H₁₂N₄O₅
MW	244.21
InChIKey	IWUCXVSUMQZMFG-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-2.3112
PSA	143.72
MR	51.0633
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.71727
PM7_Total_Energy_ev	-3364.727
PM7_Electronic_Energy_ev	-20625.48989
PM7_Dipole_Debye	5.34779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	241.83
PM7_COSMO_Volue_cubic_ang	262.44
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-5.3765
PM7_Electronigativity_ev	5.3765
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	2.9638831385214806
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide
SMILES	c1nc(nn1C2C(C(C(O2)CO)O)O)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N
InChI	1/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/f/h9H2
InChI_3D	1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:8,1,6,4,5,3,2,7,12,9,10,11,17,15,16,13,14/F:m/rA:29cCCCCCCCCNNNNOOOOOHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;d1s2;d2;s1s7s10;s3;d3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s12;s12;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;2.8895,-1.6582,0;1.487,-2.6746,0;1.8051,1.488,0;.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;3.0934,-1.2017,0;3.1829,-2.0631,0;.6349,4.9446,0;-1.4384,2.3622,0;5.0255,1.2906,0;
Duplicates	DB00811;DB06523
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00811.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00811.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00811.sdf