CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08843 (8479)

Formula C₈H₁₃N₆O₄P

MW 288.2

InChIKey XHXFQGAZAVKMFF-IRKSZKHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.25

logP 0.3049

PSA 172.21

MR 67.0799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.6082

PM7_Total_Energy_ev -3633.52799

PM7_Electronic_Energy_ev -23690.0719

PM7_Dipole_Debye 3.20578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 261.02

PM7_COSMO_Volue_cubic_ang 294.96

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.1135

PM7_Electronigativity_ev 4.1135

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 1.9937412807823731

OPENEYE_Name 2-(2,6-diaminopurin-9-yl)ethoxymethylphosphonic acid

SMILES c1nc2c(n1CCOCP(=O)(O)O)nc(nc2N)N

Canonical_SMILES Nc1nc(N)c2c(n1)n(CCOCP(=O)(O)O)cn2

InChI 1/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)/f/h15-16H,9-10H2

InChI_3D 1S/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)

AuxInfo 1/1/N:6,7,1,8,2,4,3,5,13,14,9,11,10,12,15,16,17,18,19/E:(15,16,17)/F:6,7,1,8,2,4,3,5,13,14,9,11,10,12,16,17,15,18,19/E:(15,16)/rA:32nCCCCCCCCNNNNNNOOOOPHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s3d5;d4s5;s1s3s6;s4;s5;;;;s7s8;s8d15s16s17;s1;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s16;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.3217,-6.2727,0;2.4196,-6.8906,0;3.6796,-7.5327,0;2.7527,-4.6795,0;3.3707,-6.5817,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.3156,-7.3797,0;4.1687,-7.6367,0;

Duplicates DB08843

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08843.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08843.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08843.sdf

Formula	C₈H₁₃N₆O₄P
MW	288.2
InChIKey	XHXFQGAZAVKMFF-IRKSZKHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.25
logP	0.3049
PSA	172.21
MR	67.0799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.6082
PM7_Total_Energy_ev	-3633.52799
PM7_Electronic_Energy_ev	-23690.0719
PM7_Dipole_Debye	3.20578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	261.02
PM7_COSMO_Volue_cubic_ang	294.96
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.1135
PM7_Electronigativity_ev	4.1135
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	1.9937412807823731
OPENEYE_Name	2-(2,6-diaminopurin-9-yl)ethoxymethylphosphonic acid
SMILES	c1nc2c(n1CCOCP(=O)(O)O)nc(nc2N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)n(CCOCP(=O)(O)O)cn2
InChI	1/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)/f/h15-16H,9-10H2
InChI_3D	1S/C8H13N6O4P/c9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H4,9,10,12,13)
AuxInfo	1/1/N:6,7,1,8,2,4,3,5,13,14,9,11,10,12,15,16,17,18,19/E:(15,16,17)/F:6,7,1,8,2,4,3,5,13,14,9,11,10,12,16,17,15,18,19/E:(15,16)/rA:32nCCCCCCCCNNNNNNOOOOPHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s3d5;d4s5;s1s3s6;s4;s5;;;;s7s8;s8d15s16s17;s1;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s16;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;4.3217,-6.2727,0;2.4196,-6.8906,0;3.6796,-7.5327,0;2.7527,-4.6795,0;3.3707,-6.5817,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.3156,-7.3797,0;4.1687,-7.6367,0;
Duplicates	DB08843
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08843.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08843.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08843.sdf