CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7880_t1 (3521)

Formula C₈H₁₀N₅O₅P

MW 287.17

InChIKey NZVORGQIEFTOQZ-LHFYCPJTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP -0.5652

PSA 166.16

MR 65.5012

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.00356

PM7_Total_Energy_ev -3701.25659

PM7_Electronic_Energy_ev -23405.61192

PM7_Dipole_Debye 16.09051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.695

PM7_LUMO_Energy_ev 5.789

PM7_COSMO_Area_square_ang 249.43

PM7_COSMO_Volue_cubic_ang 287.09

PM7_Electron_Affinity_ev -5.789

PM7_Ionization_Energy_ev 0.695

PM7_Energy_Gap_ev 6.484

PM7_Global_Hardness_ev 3.242

PM7_Global_Softness_ev 0.30845157310302285

PM7_Chemical_Potential_ev 2.547

PM7_Electronigativity_ev -2.547

PM7_Back_Donation_Energy_ev -0.8105

PM7_Electrophilicity_ev 1.0004949105490437

OPENEYE_Name 2-amino-9-[2-(phosphonatomethoxy)ethyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1CCOCP(=O)([O-])[O-])nc([nH]c2=O)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)n(CCOCP(=O)(O)O)cn2

InChI 1/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)/p-2/fC8H10N5O5P/h12H,9H2/q-2

InChI_3D 1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)

AuxInfo 1/1/N:6,7,1,8,2,3,4,5,13,9,12,10,11,14,15,16,17,18,19/E:(15,16,17)/F:m/E:m/rA:29nCCCCCCCCNNNNNOOO-O-OPHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s4s5;s1s3s6;s3d5;s5;d4;;;;s7s8;s8d15s16s17;s1;s6;s6;s7;s7;s8;s8;s10;s13;s13;/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;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;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;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;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;

Duplicates ChEBI7880_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t1.sdf

Formula	C₈H₁₀N₅O₅P
MW	287.17
InChIKey	NZVORGQIEFTOQZ-LHFYCPJTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	-0.5652
PSA	166.16
MR	65.5012
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.00356
PM7_Total_Energy_ev	-3701.25659
PM7_Electronic_Energy_ev	-23405.61192
PM7_Dipole_Debye	16.09051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.695
PM7_LUMO_Energy_ev	5.789
PM7_COSMO_Area_square_ang	249.43
PM7_COSMO_Volue_cubic_ang	287.09
PM7_Electron_Affinity_ev	-5.789
PM7_Ionization_Energy_ev	0.695
PM7_Energy_Gap_ev	6.484
PM7_Global_Hardness_ev	3.242
PM7_Global_Softness_ev	0.30845157310302285
PM7_Chemical_Potential_ev	2.547
PM7_Electronigativity_ev	-2.547
PM7_Back_Donation_Energy_ev	-0.8105
PM7_Electrophilicity_ev	1.0004949105490437
OPENEYE_Name	2-amino-9-[2-(phosphonatomethoxy)ethyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CCOCP(=O)([O-])[O-])nc([nH]c2=O)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)n(CCOCP(=O)(O)O)cn2
InChI	1/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)/p-2/fC8H10N5O5P/h12H,9H2/q-2
InChI_3D	1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
AuxInfo	1/1/N:6,7,1,8,2,3,4,5,13,9,12,10,11,14,15,16,17,18,19/E:(15,16,17)/F:m/E:m/rA:29nCCCCCCCCNNNNNOOO-O-OPHHHHHHHHHH/rB:;d2;s2;;;s6;;d1s2;s4s5;s1s3s6;s3d5;s5;d4;;;;s7s8;s8d15s16s17;s1;s6;s6;s7;s7;s8;s8;s10;s13;s13;/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;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;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;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;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;
Duplicates	ChEBI7880_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7880_t1.sdf