CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01700 (1932)

Formula C₉H₁₅N₄O₈P

MW 338.21

InChIKey NOTGFIUVDGNKRI-AQXORACZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.81

logP -1.4258

PSA 213.19

MR 68.583

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.0237

PM7_Total_Energy_ev -4593.24022

PM7_Electronic_Energy_ev -30969.75828

PM7_Dipole_Debye 5.40688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 301.4

PM7_COSMO_Volue_cubic_ang 340.99

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.7403214285714284

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=O)N)COP(=O)(O)O

InChI 1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/f/h17-18H,11H2

InChI_3D 1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:9,1,7,2,5,6,3,4,8,12,13,10,11,17,18,14,15,19,20,21,16,22/E:(17,18,19)/F:9,1,7,2,5,6,3,4,8,12,13,10,11,17,18,14,19,20,15,21,16,22/E:(17,18)/rA:37cCCCCCCCCCNNNNOOOOOOOOPHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s2;s1s3s8;s3;s4;d4;;s7s8;s5;s6;;;s9;d15s19s20s21;s1;s5;s6;s7;s8;s9;s9;s12;s12;s13;s13;s17;s18;s19;s20;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;3.4189,2.4872,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-.1833,-1.7223,0;-1.5832,-.7024,0;6.023,.9977,0;1.4985,2.4398,0;.1257,5.4393,0;-1.3731,2.9798,0;4.6584,.6262,0;5.6515,2.3622,0;4.2869,1.9907,0;5.155,1.4942,0;1.7888,1.1058,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;3.6672,2.9212,0;3.1706,2.0532,0;-1.6291,.9258,0;-1.3618,1.7496,0;.3139,-1.7752,0;-.4778,-2.1264,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;

Duplicates DB01700

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01700.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01700.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01700.sdf

Formula	C₉H₁₅N₄O₈P
MW	338.21
InChIKey	NOTGFIUVDGNKRI-AQXORACZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.81
logP	-1.4258
PSA	213.19
MR	68.583
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.0237
PM7_Total_Energy_ev	-4593.24022
PM7_Electronic_Energy_ev	-30969.75828
PM7_Dipole_Debye	5.40688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	301.4
PM7_COSMO_Volue_cubic_ang	340.99
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.7403214285714284
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(5-amino-4-carbamoyl-imidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=O)N)COP(=O)(O)O
InChI	1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/f/h17-18H,11H2
InChI_3D	1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:9,1,7,2,5,6,3,4,8,12,13,10,11,17,18,14,15,19,20,21,16,22/E:(17,18,19)/F:9,1,7,2,5,6,3,4,8,12,13,10,11,17,18,14,19,20,15,21,16,22/E:(17,18)/rA:37cCCCCCCCCCNNNNOOOOOOOOPHHHHHHHHHHHHHHH/rB:;d2;s2;;s5;s5;s6;s7;d1s2;s1s3s8;s3;s4;d4;;s7s8;s5;s6;;;s9;d15s19s20s21;s1;s5;s6;s7;s8;s9;s9;s12;s12;s13;s13;s17;s18;s19;s20;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;3.4189,2.4872,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-.1833,-1.7223,0;-1.5832,-.7024,0;6.023,.9977,0;1.4985,2.4398,0;.1257,5.4393,0;-1.3731,2.9798,0;4.6584,.6262,0;5.6515,2.3622,0;4.2869,1.9907,0;5.155,1.4942,0;1.7888,1.1058,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;3.6672,2.9212,0;3.1706,2.0532,0;-1.6291,.9258,0;-1.3618,1.7496,0;.3139,-1.7752,0;-.4778,-2.1264,0;.3283,5.8964,0;-1.745,3.314,0;4.9102,.1942,0;5.3997,2.7942,0;
Duplicates	DB01700
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01700.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01700.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01700.sdf