CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16771_s0_t0 (5886)

Formula C₁₀H₁₅N₆O₆P

MW 346.24

InChIKey ACCKKBXAYRDGMF-MREUUVMTNA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.6

logP -0.4009

PSA 204.57

MR 76.0924

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.89292

PM7_Total_Energy_ev -4495.71909

PM7_Electronic_Energy_ev -31234.76286

PM7_Dipole_Debye 1.79161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 320.69

PM7_COSMO_Volue_cubic_ang 352.27

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 2.7877510227272726

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

SMILES c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)(N)O)O)O)N

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2N)CO[P@](=O)(O)N

InChI 1/C10H14N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H4-,11,12,13,14,19,20)/q-1/p+1/fC10H15N6O6P/h19H,11-12H2/q

InChI_3D 1S/C10H16N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1,11H2,(H,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/6/N:10,1,2,8,3,6,7,4,5,9,15,16,11,12,13,14,19,20,17,21,22,18,23/E:(19,20)/F:10,1,2,8,3,6,7,4,5,9,15,16,11,12,13,14,19,20,21,17,22,18,23/CRV:13-1/rA:38cCCCCCCCCCCN-NNN+NNOOOOOOPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;s8s9;s6;s7;;s10;s16d17s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.4138,-8.5003,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.0365,-5.4925,0;.9876,-5.8011,0;-.433,1.25,0;.433,1.25,0;-.9029,-8.6045,0;-.0791,-8.8718,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1605,-6.7515,0;

Duplicates ChEBI16771_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t0.sdf

Formula	C₁₀H₁₅N₆O₆P
MW	346.24
InChIKey	ACCKKBXAYRDGMF-MREUUVMTNA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.6
logP	-0.4009
PSA	204.57
MR	76.0924
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.89292
PM7_Total_Energy_ev	-4495.71909
PM7_Electronic_Energy_ev	-31234.76286
PM7_Dipole_Debye	1.79161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	320.69
PM7_COSMO_Volue_cubic_ang	352.27
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	2.7877510227272726
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonamidic acid
SMILES	c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)(N)O)O)O)N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2N)CO[P@](=O)(O)N
InChI	1/C10H14N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H4-,11,12,13,14,19,20)/q-1/p+1/fC10H15N6O6P/h19H,11-12H2/q
InChI_3D	1S/C10H16N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1,11H2,(H,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/6/N:10,1,2,8,3,6,7,4,5,9,15,16,11,12,13,14,19,20,17,21,22,18,23/E:(19,20)/F:10,1,2,8,3,6,7,4,5,9,15,16,11,12,13,14,19,20,21,17,22,18,23/CRV:13-1/rA:38cCCCCCCCCCCN-NNN+NNOOOOOOPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s1s4;d1s5;d2s3;s2d5s9;s4;;;s8s9;s6;s7;;s10;s16d17s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.4138,-8.5003,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.0365,-5.4925,0;.9876,-5.8011,0;-.433,1.25,0;.433,1.25,0;-.9029,-8.6045,0;-.0791,-8.8718,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1605,-6.7515,0;
Duplicates	ChEBI16771_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16771_s0_t0.sdf