CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04047_t0 (4343)

Formula C₇H₉N₅O₈P₂

MW 353.12

InChIKey AMDUVUKDRBIVAH-DVLZQAJYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.21

logP -0.3972

PSA 230.46

MR 70.3065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.96226

PM7_Total_Energy_ev -4630.13701

PM7_Electronic_Energy_ev -27897.12439

PM7_Dipole_Debye 6.12578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev -1.784

PM7_COSMO_Area_square_ang 300.88

PM7_COSMO_Volue_cubic_ang 322.14

PM7_Electron_Affinity_ev 1.784

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -5.7385

PM7_Electronigativity_ev 5.7385

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 4.163659407004678

OPENEYE_Name (2-amino-4-oxo-1~{H}-pteridin-6-yl)methyl phosphono hydrogen phosphate

SMILES c1c(nc2c(n1)[nH]c(nc2=O)N)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES Nc1nc(=O)c2c([nH]1)ncc(n2)CO[P@@](=O)(OP(=O)(O)O)O

InChI 1/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)/f/h11,14-15,17H,8H2

InChI_3D 1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)

AuxInfo 1/1/N:1,7,3,2,4,5,6,12,8,9,11,10,13,14,16,17,15,18,19,20,21,22/E:(14,15,16)(17,18)/F:1,7,3,2,4,5,6,12,8,9,11,10,13,16,17,14,18,15,19,20,21,22/E:(14,15)/rA:31cCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s5d6;s4s6;s6;d5;;;;;;s7;;d14s16s17s20;d15s18s19s20;s1;s7;s7;s11;s12;s12;s16;s17;s18;/rC:0,1.0057,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-4.0996,1.0923,0;-2.0947,-2.369,0;-2.7331,.7282,0;-4.4637,-.2743,0;-3.4613,-2.0049,0;-1.7306,-1.0025,0;-3.0972,-.6384,0;-3.5984,.2269,0;-2.5959,-1.5037,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2582,0;-2.7338,1.2282,0;-4.463,-.7743,0;-3.4605,-2.5049,0;

Duplicates DB04047_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t0.sdf

Formula	C₇H₉N₅O₈P₂
MW	353.12
InChIKey	AMDUVUKDRBIVAH-DVLZQAJYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.21
logP	-0.3972
PSA	230.46
MR	70.3065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.96226
PM7_Total_Energy_ev	-4630.13701
PM7_Electronic_Energy_ev	-27897.12439
PM7_Dipole_Debye	6.12578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	-1.784
PM7_COSMO_Area_square_ang	300.88
PM7_COSMO_Volue_cubic_ang	322.14
PM7_Electron_Affinity_ev	1.784
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-5.7385
PM7_Electronigativity_ev	5.7385
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	4.163659407004678
OPENEYE_Name	(2-amino-4-oxo-1~{H}-pteridin-6-yl)methyl phosphono hydrogen phosphate
SMILES	c1c(nc2c(n1)[nH]c(nc2=O)N)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	Nc1nc(=O)c2c([nH]1)ncc(n2)CO[P@@](=O)(OP(=O)(O)O)O
InChI	1/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)/f/h11,14-15,17H,8H2
InChI_3D	1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
AuxInfo	1/1/N:1,7,3,2,4,5,6,12,8,9,11,10,13,14,16,17,15,18,19,20,21,22/E:(14,15,16)(17,18)/F:1,7,3,2,4,5,6,12,8,9,11,10,13,16,17,14,18,15,19,20,21,22/E:(14,15)/rA:31cCCCCCCCNNNNNOOOOOOOOPPHHHHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s5d6;s4s6;s6;d5;;;;;;s7;;d14s16s17s20;d15s18s19s20;s1;s7;s7;s11;s12;s12;s16;s17;s18;/rC:0,1.0057,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-4.0996,1.0923,0;-2.0947,-2.369,0;-2.7331,.7282,0;-4.4637,-.2743,0;-3.4613,-2.0049,0;-1.7306,-1.0025,0;-3.0972,-.6384,0;-3.5984,.2269,0;-2.5959,-1.5037,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2582,0;-2.7338,1.2282,0;-4.463,-.7743,0;-3.4605,-2.5049,0;
Duplicates	DB04047_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04047_t0.sdf