CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06408_s0_p0_t0 (5825)

Formula C₈H₁₃N₅O₄

MW 243.22

InChIKey GVVDOLJWINRVNZ-NCUUCUKUNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -1.8121

PSA 153.4

MR 55.1952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.07423

PM7_Total_Energy_ev -3267.43113

PM7_Electronic_Energy_ev -20293.23917

PM7_Dipole_Debye 7.56286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 249.47

PM7_COSMO_Volue_cubic_ang 269.83

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.72617475618054

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-aza-1-azonia-4-azanidacyclopenta-2,5-diene-3-carboxamidine

SMILES c1[n-]c(n[n+]1C2C(C(C(O2)CO)O)O)C(=N)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c(n1)C(=N)N

InChI 1/C8H12N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H2-,9,10)/q-1/p+1/fC8H13N5O4/h9H,10H2/q

InChI_3D 1S/C8H14N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)(H,11,12)/t3-,4-,5-,8-/m1/s1

AuxInfo 1/5/N:8,1,6,4,5,3,2,7,11,13,9,10,12,17,15,16,14/E:(9,10)/F:m/CRV:9-1/rA:30cCCCCCCCCN-NNN+NOOOOHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s1s2;d2;w3;d1s7s10;s3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s11;s13;s13;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;1.487,-2.6746,0;.8073,.5908,0;2.8895,-1.6582,0;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;1.7804,-3.0794,0;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 DB06408_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t0.sdf

Formula	C₈H₁₃N₅O₄
MW	243.22
InChIKey	GVVDOLJWINRVNZ-NCUUCUKUNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-1.8121
PSA	153.4
MR	55.1952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.07423
PM7_Total_Energy_ev	-3267.43113
PM7_Electronic_Energy_ev	-20293.23917
PM7_Dipole_Debye	7.56286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	249.47
PM7_COSMO_Volue_cubic_ang	269.83
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.72617475618054
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-aza-1-azonia-4-azanidacyclopenta-2,5-diene-3-carboxamidine
SMILES	c1[n-]c(n[n+]1C2C(C(C(O2)CO)O)O)C(=N)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c(n1)C(=N)N
InChI	1/C8H12N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H2-,9,10)/q-1/p+1/fC8H13N5O4/h9H,10H2/q
InChI_3D	1S/C8H14N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)(H,11,12)/t3-,4-,5-,8-/m1/s1
AuxInfo	1/5/N:8,1,6,4,5,3,2,7,11,13,9,10,12,17,15,16,14/E:(9,10)/F:m/CRV:9-1/rA:30cCCCCCCCCN-NNN+NOOOOHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s1s2;d2;w3;d1s7s10;s3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s11;s13;s13;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;1.487,-2.6746,0;.8073,.5908,0;2.8895,-1.6582,0;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;1.7804,-3.0794,0;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	DB06408_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t0.sdf