CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03592 (3873)

Formula C₇H₈N₅O₅P

MW 273.14

InChIKey AJXFJEHKGGCFNM-OGPAPDKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP -0.5142

PSA 174.12

MR 59.3962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.06054

PM7_Total_Energy_ev -3553.00818

PM7_Electronic_Energy_ev -19788.55396

PM7_Dipole_Debye 4.57806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 258.19

PM7_COSMO_Volue_cubic_ang 264.34

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 3.549471189591078

OPENEYE_Name (2-amino-4-oxo-3~{H}-pteridin-6-yl)methyl dihydrogen phosphate

SMILES c1c(nc2c(n1)nc([nH]c2=O)N)COP(=O)(O)O

Canonical_SMILES Nc1nc2ncc(nc2c(=O)[nH]1)COP(=O)(O)O

InChI 1/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)/f/h12,14-15H,8H2

InChI_3D 1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)

AuxInfo 1/1/N:1,7,3,2,4,5,6,12,8,9,10,11,13,14,15,16,17,18/E:(14,15,16)/F:1,7,3,2,4,5,6,12,8,9,10,11,13,15,16,14,17,18/E:(14,15)/rA:26nCCCCCCCNNNNNOOOOOPHHHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s4d6;s5s6;s6;d5;;;;s7;d14s15s16s17;s1;s7;s7;s11;s12;s12;s15;s16;/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;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-3.4613,-2.0049,0;-3.0972,-.6384,0;-2.0947,-2.369,0;-1.7306,-1.0025,0;-2.5959,-1.5037,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-3.5972,-.6391,0;-1.5947,-2.3683,0;

Duplicates DB03592

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03592.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03592.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03592.sdf

Formula	C₇H₈N₅O₅P
MW	273.14
InChIKey	AJXFJEHKGGCFNM-OGPAPDKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	-0.5142
PSA	174.12
MR	59.3962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.06054
PM7_Total_Energy_ev	-3553.00818
PM7_Electronic_Energy_ev	-19788.55396
PM7_Dipole_Debye	4.57806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	258.19
PM7_COSMO_Volue_cubic_ang	264.34
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	3.549471189591078
OPENEYE_Name	(2-amino-4-oxo-3~{H}-pteridin-6-yl)methyl dihydrogen phosphate
SMILES	c1c(nc2c(n1)nc([nH]c2=O)N)COP(=O)(O)O
Canonical_SMILES	Nc1nc2ncc(nc2c(=O)[nH]1)COP(=O)(O)O
InChI	1/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)/f/h12,14-15H,8H2
InChI_3D	1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)
AuxInfo	1/1/N:1,7,3,2,4,5,6,12,8,9,10,11,13,14,15,16,17,18/E:(14,15,16)/F:1,7,3,2,4,5,6,12,8,9,10,11,13,15,16,14,17,18/E:(14,15)/rA:26nCCCCCCCNNNNNOOOOOPHHHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s4d6;s5s6;s6;d5;;;;s7;d14s15s16s17;s1;s7;s7;s11;s12;s12;s15;s16;/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;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-3.4613,-2.0049,0;-3.0972,-.6384,0;-2.0947,-2.369,0;-1.7306,-1.0025,0;-2.5959,-1.5037,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-3.5972,-.6391,0;-1.5947,-2.3683,0;
Duplicates	DB03592
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03592.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03592.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03592.sdf