CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40721_p0 (12936)

Formula C₁₀H₁₅N₅O₇P

MW 348.23

InChIKey UDMBCSSLTHHNCD-HMVZJFHLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.3

logP -1.8627

PSA 197.13

MR 74.4788

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.12077

PM7_Total_Energy_ev -4599.53711

PM7_Electronic_Energy_ev -32058.71453

PM7_Dipole_Debye 15.32789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.319

PM7_LUMO_Energy_ev -5.02

PM7_COSMO_Area_square_ang 311.45

PM7_COSMO_Volue_cubic_ang 351.12

PM7_Electron_Affinity_ev 5.02

PM7_Ionization_Energy_ev 12.319

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -8.6695

PM7_Electronigativity_ev 8.6695

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 10.297332545554186

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-1-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc[nH+]c2N

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH+]c2N)COP(=O)(O)O

InChI 1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/fC10H15N5O7P/h12,18-19H,11H2/q+1

InChI_3D 1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,2,1,8,3,6,7,5,4,9,15,14,12,11,13,18,19,16,20,21,22,17,23/E:(18,19,20)/F:10,2,1,8,3,6,7,5,4,9,15,14,12,11,13,18,19,20,21,16,22,17,23/E:(18,19)/rA:38cCCCCCCCCCCNNNN+NOOOOOOOPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s4s9;s2d5;s5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates ChEBI40721_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40721_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40721_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40721_p0.sdf

Formula	C₁₀H₁₅N₅O₇P
MW	348.23
InChIKey	UDMBCSSLTHHNCD-HMVZJFHLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.3
logP	-1.8627
PSA	197.13
MR	74.4788
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.12077
PM7_Total_Energy_ev	-4599.53711
PM7_Electronic_Energy_ev	-32058.71453
PM7_Dipole_Debye	15.32789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.319
PM7_LUMO_Energy_ev	-5.02
PM7_COSMO_Area_square_ang	311.45
PM7_COSMO_Volue_cubic_ang	351.12
PM7_Electron_Affinity_ev	5.02
PM7_Ionization_Energy_ev	12.319
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-8.6695
PM7_Electronigativity_ev	8.6695
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	10.297332545554186
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-1-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc[nH+]c2N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH+]c2N)COP(=O)(O)O
InChI	1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/fC10H15N5O7P/h12,18-19H,11H2/q+1
InChI_3D	1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,2,1,8,3,6,7,5,4,9,15,14,12,11,13,18,19,16,20,21,22,17,23/E:(18,19,20)/F:10,2,1,8,3,6,7,5,4,9,15,14,12,11,13,18,19,20,21,16,22,17,23/E:(18,19)/rA:38cCCCCCCCCCCNNNN+NOOOOOOOPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s4s9;s2d5;s5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	ChEBI40721_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40721_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40721_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40721_p0.sdf