CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17713 (6573)

Formula C₁₀H₁₄N₅O₆P

MW 331.22

InChIKey KHWCHTKSEGGWEX-AQXORACZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.89

logP -0.2526

PSA 175.65

MR 72.4223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.26614

PM7_Total_Energy_ev -4297.91378

PM7_Electronic_Energy_ev -29165.63867

PM7_Dipole_Debye 4.08269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 300.2

PM7_COSMO_Volue_cubic_ang 336.57

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.5953993257382004

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3CC(C(O3)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1ncnc2N

InChI 1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/f/h17-18H,11H2

InChI_3D 1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,16,19,20,21,17,22/E:(17,18,19)/F:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,19,20,16,21,17,22/E:(17,18)/rA:36cCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;s7;;;s10;d16s19s20s21;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;4.422,-6.7192,0;5.2308,-7.3074,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;4.8457,-8.573,0;5.6158,-6.0419,0;

Duplicates ChEBI17713

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17713.sdf

Formula	C₁₀H₁₄N₅O₆P
MW	331.22
InChIKey	KHWCHTKSEGGWEX-AQXORACZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.89
logP	-0.2526
PSA	175.65
MR	72.4223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.26614
PM7_Total_Energy_ev	-4297.91378
PM7_Electronic_Energy_ev	-29165.63867
PM7_Dipole_Debye	4.08269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	300.2
PM7_COSMO_Volue_cubic_ang	336.57
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.5953993257382004
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3CC(C(O3)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1ncnc2N
InChI	1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/f/h17-18H,11H2
InChI_3D	1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,16,19,20,21,17,22/E:(17,18,19)/F:6,10,1,2,7,8,9,3,5,4,15,12,11,13,14,18,19,20,16,21,17,22/E:(17,18)/rA:36cCCCCCCCCCCNNNNNOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;s7;;;s10;d16s19s20s21;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.0395,-7.8956,0;2.8702,-4.355,0;.7413,-6.3564,0;4.6426,-8.1162,0;5.819,-6.4987,0;4.422,-6.7192,0;5.2308,-7.3074,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;4.8457,-8.573,0;5.6158,-6.0419,0;
Duplicates	ChEBI17713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17713.sdf