CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2469 (612)

Formula C₈H₁₂N₅O₄P

MW 273.19

InChIKey SUPKOOSCJHTBAH-PPUSYXIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 0.1415

PSA 146.19

MR 62.6755

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.50428

PM7_Total_Energy_ev -3433.63417

PM7_Electronic_Energy_ev -20499.97191

PM7_Dipole_Debye 5.08662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 272.1

PM7_COSMO_Volue_cubic_ang 288.97

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.486952255027316

OPENEYE_Name 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid

SMILES c1nc2c(c(n1)N)ncn2CCOCP(=O)(O)O

Canonical_SMILES Nc1ncnc2c1ncn2CCOCP(=O)(O)O

InChI 1/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/f/h14-15H,9H2

InChI_3D 1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

AuxInfo 1/1/N:6,7,1,2,8,3,5,4,13,10,9,11,12,14,15,16,17,18/E:(14,15,16)/F:6,7,1,2,8,3,5,4,13,10,9,11,12,15,16,14,17,18/E:(14,15)/rA:30nCCCCCCCCNNNNNOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;s6;;d1s4;s1d5;d2s3;s2s4s6;s5;;;;s7s8;s8d14s15s16;s1;s2;s6;s6;s7;s7;s8;s8;s13;s13;s15;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;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;-1.3007,-1.7643,0;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;2.3156,-7.3797,0;4.1687,-7.6367,0;

Duplicates ChEBI2469

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2469.sdf

Formula	C₈H₁₂N₅O₄P
MW	273.19
InChIKey	SUPKOOSCJHTBAH-PPUSYXIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	0.1415
PSA	146.19
MR	62.6755
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.50428
PM7_Total_Energy_ev	-3433.63417
PM7_Electronic_Energy_ev	-20499.97191
PM7_Dipole_Debye	5.08662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	272.1
PM7_COSMO_Volue_cubic_ang	288.97
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.486952255027316
OPENEYE_Name	2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid
SMILES	c1nc2c(c(n1)N)ncn2CCOCP(=O)(O)O
Canonical_SMILES	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
InChI	1/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/f/h14-15H,9H2
InChI_3D	1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
AuxInfo	1/1/N:6,7,1,2,8,3,5,4,13,10,9,11,12,14,15,16,17,18/E:(14,15,16)/F:6,7,1,2,8,3,5,4,13,10,9,11,12,15,16,14,17,18/E:(14,15)/rA:30nCCCCCCCCNNNNNOOOOPHHHHHHHHHHHH/rB:;;d3;s3;;s6;;d1s4;s1d5;d2s3;s2s4s6;s5;;;;s7s8;s8d14s15s16;s1;s2;s6;s6;s7;s7;s8;s8;s13;s13;s15;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;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;-1.3007,-1.7643,0;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;2.3156,-7.3797,0;4.1687,-7.6367,0;
Duplicates	ChEBI2469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2469.sdf