CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12405_p7 (10166)

Formula C₁₃H₁₇N₆O₄

MW 321.32

InChIKey HOGVTUZUJGHKPL-KVTASYCXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP -0.6929

PSA 147.37

MR 80.3945

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.65221

PM7_Total_Energy_ev -4114.65065

PM7_Electronic_Energy_ev -30899.59438

PM7_Dipole_Debye 13.2766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.954

PM7_LUMO_Energy_ev -5.218

PM7_COSMO_Area_square_ang 309.7

PM7_COSMO_Volue_cubic_ang 350.31

PM7_Electron_Affinity_ev 5.218

PM7_Ionization_Energy_ev 11.954

PM7_Energy_Gap_ev 6.736

PM7_Global_Hardness_ev 3.368

PM7_Global_Softness_ev 0.29691211401425177

PM7_Chemical_Potential_ev -8.586

PM7_Electronigativity_ev 8.586

PM7_Back_Donation_Energy_ev -0.842

PM7_Electrophilicity_ev 10.944090855106888

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(5-amino-7-methyl-2,7,9,11-tetraza-6-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c2c3c(n1C4C(C(C(O4)CO)O)O)ncnc3N([NH+]=C2N)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc2c3c1ncnc3n([nH]c2N)C

InChI 1/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/p+1/fC13H17N6O4/h17H,14H2/q+1

InChI_3D 1S/C13H17N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,17,20-22H,3,14H2,1H3/t6-,8-,9-,13-/m1/s1

AuxInfo 1/1/N:12,1,13,2,4,10,3,8,9,7,6,5,11,19,15,14,16,18,17,23,21,22,20/F:m/rA:40cCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;s4;;s8;s8;s9;;s10;d2s5;s2d6;d7;s1s5s11;s6s12s16;s7;s10s11;s8;s9;s13;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s19;s19;s21;s22;s23;s16;/rC:2.6262,2.5061,0;;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5184,0;1.7371,0,0;3.4848,1.0014,0;-.3944,4.756,0;-.6603,3.7905,0;.6046,4.7989,0;.1746,3.2372,0;2.5983,-1.5053,0;2.2974,5.2426,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0074,0;.8761,2.5245,0;2.6039,-.5053,0;4.3505,1.502,0;.9599,3.8637,0;-2.1207,5.0432,0;-1.4679,2.238,0;3.2648,5.4961,0;2.9839,2.8555,0;-.4326,-.2506,0;-.3639,5.2551,0;-1.1257,3.9732,0;.5301,5.2933,0;-.1434,2.8514,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;2.1707,5.7263,0;2.4242,4.7589,0;4.3501,2.002,0;4.7837,1.2523,0;-2.2962,5.5114,0;-1.9675,2.2161,0;3.3968,5.9784,0;3.9121,-.2598,0;

Duplicates DB12405_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12405_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12405_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12405_p7.sdf

Formula	C₁₃H₁₇N₆O₄
MW	321.32
InChIKey	HOGVTUZUJGHKPL-KVTASYCXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	-0.6929
PSA	147.37
MR	80.3945
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.65221
PM7_Total_Energy_ev	-4114.65065
PM7_Electronic_Energy_ev	-30899.59438
PM7_Dipole_Debye	13.2766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.954
PM7_LUMO_Energy_ev	-5.218
PM7_COSMO_Area_square_ang	309.7
PM7_COSMO_Volue_cubic_ang	350.31
PM7_Electron_Affinity_ev	5.218
PM7_Ionization_Energy_ev	11.954
PM7_Energy_Gap_ev	6.736
PM7_Global_Hardness_ev	3.368
PM7_Global_Softness_ev	0.29691211401425177
PM7_Chemical_Potential_ev	-8.586
PM7_Electronigativity_ev	8.586
PM7_Back_Donation_Energy_ev	-0.842
PM7_Electrophilicity_ev	10.944090855106888
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(5-amino-7-methyl-2,7,9,11-tetraza-6-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c2c3c(n1C4C(C(C(O4)CO)O)O)ncnc3N([NH+]=C2N)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc2c3c1ncnc3n([nH]c2N)C
InChI	1/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/p+1/fC13H17N6O4/h17H,14H2/q+1
InChI_3D	1S/C13H17N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,17,20-22H,3,14H2,1H3/t6-,8-,9-,13-/m1/s1
AuxInfo	1/1/N:12,1,13,2,4,10,3,8,9,7,6,5,11,19,15,14,16,18,17,23,21,22,20/F:m/rA:40cCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;s4;;s8;s8;s9;;s10;d2s5;s2d6;d7;s1s5s11;s6s12s16;s7;s10s11;s8;s9;s13;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s19;s19;s21;s22;s23;s16;/rC:2.6262,2.5061,0;;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5184,0;1.7371,0,0;3.4848,1.0014,0;-.3944,4.756,0;-.6603,3.7905,0;.6046,4.7989,0;.1746,3.2372,0;2.5983,-1.5053,0;2.2974,5.2426,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0074,0;.8761,2.5245,0;2.6039,-.5053,0;4.3505,1.502,0;.9599,3.8637,0;-2.1207,5.0432,0;-1.4679,2.238,0;3.2648,5.4961,0;2.9839,2.8555,0;-.4326,-.2506,0;-.3639,5.2551,0;-1.1257,3.9732,0;.5301,5.2933,0;-.1434,2.8514,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;2.1707,5.7263,0;2.4242,4.7589,0;4.3501,2.002,0;4.7837,1.2523,0;-2.2962,5.5114,0;-1.9675,2.2161,0;3.3968,5.9784,0;3.9121,-.2598,0;
Duplicates	DB12405_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12405_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12405_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12405_p7.sdf