CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184748_s0_p7 (99449)

Formula C₁₁H₁₃N₅O₁₃P₃

MW 516.17

InChIKey OISJASPGOPCJIR-PWZSWSHZNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 18

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -6.23

logP -1.6375

PSA 308.56

MR 100.552

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.80028

PM7_Total_Energy_ev -6823.26109

PM7_Electronic_Energy_ev -56872.42959

PM7_Dipole_Debye 19.27775

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.004

PM7_LUMO_Energy_ev 5.085

PM7_COSMO_Area_square_ang 358.13

PM7_COSMO_Volue_cubic_ang 470.41

PM7_Electron_Affinity_ev -5.085

PM7_Ionization_Energy_ev -1.004

PM7_Energy_Gap_ev 4.081

PM7_Global_Hardness_ev 2.0405

PM7_Global_Softness_ev 0.490075961774075

PM7_Chemical_Potential_ev 3.0445

PM7_Electronigativity_ev -3.0445

PM7_Back_Donation_Energy_ev -0.510125

PM7_Electrophilicity_ev 2.271252205341828

OPENEYE_Name [[[(2~{R},3~{S},4~{R},5~{S})-5-(2-amino-6-methylene-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate

SMILES C1=[N+](c2c(=N1)c(=C)nc(n2)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@@H]([C@@H]1O)n1cnc2c1nc(N)nc2=C

InChI 1/C11H16N5O13P3/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(18)7(17)5(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7-8,10,17-18H,1-2H2,(H5-,12,14,19,20,21,22,23,24,25)/p-3/fC11H13N5O13P3/h12H2/q-3

InChI_3D 1S/C11H17N5O13P3/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(18)7(17)5(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7-8,10,17-18H,1-2H2,(H2,12,14)(H,22,23)(H,24,25)(H2,19,20,21)/t5-,7-,8-,10+/m1/s1

AuxInfo 1/2/N:6,11,1,3,9,2,7,8,4,10,5,16,12,14,13,15,21,22,17,23,24,18,25,19,26,27,20,28,29,30,31,32/E:(19,20,21)(22,23)(24,25)/F:m/E:m/CRV:16+1,25-1/rA:45cCCCCCCCCCCCNNNN+NOOOOOOO-O-O-O-OOOPPPHHHHHHHHHHHHH/rB:;s2;s2;;d3;;s7;s7;s8;s9;s1d2;d4s5;s3d5;d1s4s10;s5;;;;s9s10;s7;s8;;;;;s11;;;d17s23s24s28;d18s25s27s29;d19s26s28s29;s1;s6;s6;s7;s8;s9;s10;s11;s11;s16;s16;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;0,1,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-1.6483,-12.3051,0;-1.0564,-7.2405,0;.2287,-9.7602,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.2909,-11.0453,0;-.3885,-11.6625,0;.846,-7.8578,0;-1.6736,-9.1429,0;.2034,-6.598,0;-1.0311,-10.4027,0;-.4138,-8.5003,0;-1.3397,-11.3539,0;-.1052,-7.5492,0;-.7224,-9.4515,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates ChEBI184748_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184748_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184748_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184748_s0_p7.sdf

Formula	C₁₁H₁₃N₅O₁₃P₃
MW	516.17
InChIKey	OISJASPGOPCJIR-PWZSWSHZNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	18
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-6.23
logP	-1.6375
PSA	308.56
MR	100.552
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.80028
PM7_Total_Energy_ev	-6823.26109
PM7_Electronic_Energy_ev	-56872.42959
PM7_Dipole_Debye	19.27775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.004
PM7_LUMO_Energy_ev	5.085
PM7_COSMO_Area_square_ang	358.13
PM7_COSMO_Volue_cubic_ang	470.41
PM7_Electron_Affinity_ev	-5.085
PM7_Ionization_Energy_ev	-1.004
PM7_Energy_Gap_ev	4.081
PM7_Global_Hardness_ev	2.0405
PM7_Global_Softness_ev	0.490075961774075
PM7_Chemical_Potential_ev	3.0445
PM7_Electronigativity_ev	-3.0445
PM7_Back_Donation_Energy_ev	-0.510125
PM7_Electrophilicity_ev	2.271252205341828
OPENEYE_Name	[[[(2~{R},3~{S},4~{R},5~{S})-5-(2-amino-6-methylene-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
SMILES	C1=[N+](c2c(=N1)c(=C)nc(n2)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@@H]([C@@H]1O)n1cnc2c1nc(N)nc2=C
InChI	1/C11H16N5O13P3/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(18)7(17)5(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7-8,10,17-18H,1-2H2,(H5-,12,14,19,20,21,22,23,24,25)/p-3/fC11H13N5O13P3/h12H2/q-3
InChI_3D	1S/C11H17N5O13P3/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(18)7(17)5(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7-8,10,17-18H,1-2H2,(H2,12,14)(H,22,23)(H,24,25)(H2,19,20,21)/t5-,7-,8-,10+/m1/s1
AuxInfo	1/2/N:6,11,1,3,9,2,7,8,4,10,5,16,12,14,13,15,21,22,17,23,24,18,25,19,26,27,20,28,29,30,31,32/E:(19,20,21)(22,23)(24,25)/F:m/E:m/CRV:16+1,25-1/rA:45cCCCCCCCCCCCNNNN+NOOOOOOO-O-O-O-OOOPPPHHHHHHHHHHHHH/rB:;s2;s2;;d3;;s7;s7;s8;s9;s1d2;d4s5;s3d5;d1s4s10;s5;;;;s9s10;s7;s8;;;;;s11;;;d17s23s24s28;d18s25s27s29;d19s26s28s29;s1;s6;s6;s7;s8;s9;s10;s11;s11;s16;s16;s21;s22;/rC:2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-.868,-1.5137,0;0,1,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;-1.6483,-12.3051,0;-1.0564,-7.2405,0;.2287,-9.7602,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.2909,-11.0453,0;-.3885,-11.6625,0;.846,-7.8578,0;-1.6736,-9.1429,0;.2034,-6.598,0;-1.0311,-10.4027,0;-.4138,-8.5003,0;-1.3397,-11.3539,0;-.1052,-7.5492,0;-.7224,-9.4515,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	ChEBI184748_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184748_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184748_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184748_s0_p7.sdf