CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06408_s0_p7_t0 (5827)

Formula C₈H₁₅N₅O₄

MW 245.24

InChIKey NHKZSTHOYNWEEZ-APFASDAENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.68

logP -1.5979

PSA 155.57

MR 56.1579

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 292.60163

PM7_Total_Energy_ev -3278.73203

PM7_Electronic_Energy_ev -21054.59559

PM7_Dipole_Debye 19.55417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.37

PM7_LUMO_Energy_ev -9.313

PM7_COSMO_Area_square_ang 252.25

PM7_COSMO_Volue_cubic_ang 272.69

PM7_Electron_Affinity_ev 9.313

PM7_Ionization_Energy_ev 16.37

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -12.8415

PM7_Electronigativity_ev 12.8415

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 23.367453911010344

OPENEYE_Name [amino-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4~{H}-1,2,4-triazol-1-ium-3-yl]methylene]ammonium

SMILES c1[nH]c(n[n+]1C2C(C(C(O2)CO)O)O)C(=[NH2+])N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c(n1)C(=[NH2])N

InChI 1/C8H13N5O4/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)/p+2/fC8H15N5O4/h11H,9-10H2/q+2

InChI_3D 1S/C8H15N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1,9-10H2,(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/E:m/rA:32cCCCCCCCCNNN+N+NOOOOHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s1s2;d2;d3;d1s7s10;s3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s11;s13;s13;s15;s16;s17;s9;s11;/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;.0121,-1.3559,0;.9896,-2.7262,0;

Duplicates DB06408_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p7_t0.sdf

Formula	C₈H₁₅N₅O₄
MW	245.24
InChIKey	NHKZSTHOYNWEEZ-APFASDAENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.68
logP	-1.5979
PSA	155.57
MR	56.1579
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	292.60163
PM7_Total_Energy_ev	-3278.73203
PM7_Electronic_Energy_ev	-21054.59559
PM7_Dipole_Debye	19.55417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.37
PM7_LUMO_Energy_ev	-9.313
PM7_COSMO_Area_square_ang	252.25
PM7_COSMO_Volue_cubic_ang	272.69
PM7_Electron_Affinity_ev	9.313
PM7_Ionization_Energy_ev	16.37
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-12.8415
PM7_Electronigativity_ev	12.8415
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	23.367453911010344
OPENEYE_Name	[amino-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4~{H}-1,2,4-triazol-1-ium-3-yl]methylene]ammonium
SMILES	c1[nH]c(n[n+]1C2C(C(C(O2)CO)O)O)C(=[NH2+])N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c(n1)C(=[NH2])N
InChI	1/C8H13N5O4/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)/p+2/fC8H15N5O4/h11H,9-10H2/q+2
InChI_3D	1S/C8H15N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1,9-10H2,(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/E:m/rA:32cCCCCCCCCNNN+N+NOOOOHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s1s2;d2;d3;d1s7s10;s3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s11;s13;s13;s15;s16;s17;s9;s11;/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;.0121,-1.3559,0;.9896,-2.7262,0;
Duplicates	DB06408_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p7_t0.sdf