CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06408_s0_p0_t1 (5826)

Formula C₈H₁₄N₅O₄

MW 244.23

InChIKey NHKZSTHOYNWEEZ-HDXYELBENA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -1.8121

PSA 152.67

MR 55.1952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.08031

PM7_Total_Energy_ev -3275.76643

PM7_Electronic_Energy_ev -20635.73441

PM7_Dipole_Debye 10.28619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.47

PM7_LUMO_Energy_ev -4.942

PM7_COSMO_Area_square_ang 249.78

PM7_COSMO_Volue_cubic_ang 268.64

PM7_Electron_Affinity_ev 4.942

PM7_Ionization_Energy_ev 13.47

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -9.206

PM7_Electronigativity_ev 9.206

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 9.937902908067542

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

SMILES c1nc(nn1C2C(C(C(O2)CO)O)O)C(=[NH2+])N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(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+1/fC8H14N5O4/h9-10H2/q+1

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,1,9-10H2/t3-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:8,1,6,4,5,3,2,7,12,13,9,10,11,17,15,16,14/E:(9,10)/F:m/E:m/rA:31cCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;d1s2;d2;s1s7s10;s3;d3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s12;s12;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;.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;1.7804,-3.0794,0;.9896,-2.7262,0;.6349,4.9446,0;-1.4384,2.3622,0;5.0255,1.2906,0;

Duplicates DB06408_s0_p0_t1;DB06408_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t1.sdf

Formula	C₈H₁₄N₅O₄
MW	244.23
InChIKey	NHKZSTHOYNWEEZ-HDXYELBENA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-1.8121
PSA	152.67
MR	55.1952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.08031
PM7_Total_Energy_ev	-3275.76643
PM7_Electronic_Energy_ev	-20635.73441
PM7_Dipole_Debye	10.28619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.47
PM7_LUMO_Energy_ev	-4.942
PM7_COSMO_Area_square_ang	249.78
PM7_COSMO_Volue_cubic_ang	268.64
PM7_Electron_Affinity_ev	4.942
PM7_Ionization_Energy_ev	13.47
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-9.206
PM7_Electronigativity_ev	9.206
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	9.937902908067542
OPENEYE_Name	[amino-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazol-3-yl]methylene]ammonium
SMILES	c1nc(nn1C2C(C(C(O2)CO)O)O)C(=[NH2+])N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(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+1/fC8H14N5O4/h9-10H2/q+1
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,1,9-10H2/t3-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:8,1,6,4,5,3,2,7,12,13,9,10,11,17,15,16,14/E:(9,10)/F:m/E:m/rA:31cCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;d1s2;d2;s1s7s10;s3;d3;s6s7;s4;s5;s8;s1;s4;s5;s6;s7;s8;s8;s12;s12;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;.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;1.7804,-3.0794,0;.9896,-2.7262,0;.6349,4.9446,0;-1.4384,2.3622,0;5.0255,1.2906,0;
Duplicates	DB06408_s0_p0_t1;DB06408_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06408_s0_p0_t1.sdf