CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43791 (13280)

Formula C₁₁H₁₄N₅O₇P

MW 359.23

InChIKey OBTOXYBRQOXRBH-SWSWPSPXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.41

logP -0.8737

PSA 184.88

MR 76.2383

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.63942

PM7_Total_Energy_ev -4714.81862

PM7_Electronic_Energy_ev -33481.74742

PM7_Dipole_Debye 1.59194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 318.38

PM7_COSMO_Volue_cubic_ang 358.62

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.703820497906003

OPENEYE_Name [(1~{R},3~{R},4~{R},7~{S})-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C4C(C(O3)(CO4)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1[C@H]2OC[C@]1(COP(=O)(O)O)O[C@H]2n1cnc2c1ncnc2N

InChI 1/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/f/h18-19H,12H2

InChI_3D 1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,10-,11-/m1/s1

AuxInfo 1/1/N:6,11,1,2,3,7,8,5,4,9,10,16,13,12,14,15,20,17,21,22,18,23,19,24/E:(18,19,20)/F:6,11,1,2,3,7,8,5,4,9,10,16,13,12,14,15,20,21,22,17,18,23,19,24/E:(18,19)/rA:38cCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s6s8;s10;d1s4;s1d5;d2s3;s2s4s9;s5;;s6s7;s9s10;s8;;;s11;d17s21s22s23;s1;s2;s6;s6;s7;s8;s9;s11;s11;s16;s16;s20;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.8549,-3.8569,0;2.1059,-3.8026,0;3.187,-3.7034,0;2.1348,-2.7774,0;3.8999,-2.8399,0;4.7844,-2.3734,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;7.4381,-.9741,0;2.9544,-4.3317,0;3.0352,-2.3025,0;2.8926,-5.4284,0;7.02,-2.3251,0;6.0871,-.556,0;5.669,-1.907,0;6.5536,-1.4405,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.3505,-3.7909,0;4.0068,-4.3332,0;1.6653,-4.0391,0;3.6415,-3.9116,0;1.6399,-2.8486,0;4.5512,-1.9311,0;5.0177,-2.8157,0;-.433,1.25,0;.433,1.25,0;3.2774,-5.7477,0;7.5196,-2.3442,0;5.5875,-.5368,0;

Duplicates ChEBI43791

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43791.sdf

Formula	C₁₁H₁₄N₅O₇P
MW	359.23
InChIKey	OBTOXYBRQOXRBH-SWSWPSPXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.41
logP	-0.8737
PSA	184.88
MR	76.2383
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.63942
PM7_Total_Energy_ev	-4714.81862
PM7_Electronic_Energy_ev	-33481.74742
PM7_Dipole_Debye	1.59194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	318.38
PM7_COSMO_Volue_cubic_ang	358.62
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.703820497906003
OPENEYE_Name	[(1~{R},3~{R},4~{R},7~{S})-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C4C(C(O3)(CO4)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1[C@H]2OC[C@]1(COP(=O)(O)O)O[C@H]2n1cnc2c1ncnc2N
InChI	1/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/f/h18-19H,12H2
InChI_3D	1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,10-,11-/m1/s1
AuxInfo	1/1/N:6,11,1,2,3,7,8,5,4,9,10,16,13,12,14,15,20,17,21,22,18,23,19,24/E:(18,19,20)/F:6,11,1,2,3,7,8,5,4,9,10,16,13,12,14,15,20,21,22,17,18,23,19,24/E:(18,19)/rA:38cCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s6s8;s10;d1s4;s1d5;d2s3;s2s4s9;s5;;s6s7;s9s10;s8;;;s11;d17s21s22s23;s1;s2;s6;s6;s7;s8;s9;s11;s11;s16;s16;s20;s21;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.8549,-3.8569,0;2.1059,-3.8026,0;3.187,-3.7034,0;2.1348,-2.7774,0;3.8999,-2.8399,0;4.7844,-2.3734,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;7.4381,-.9741,0;2.9544,-4.3317,0;3.0352,-2.3025,0;2.8926,-5.4284,0;7.02,-2.3251,0;6.0871,-.556,0;5.669,-1.907,0;6.5536,-1.4405,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.3505,-3.7909,0;4.0068,-4.3332,0;1.6653,-4.0391,0;3.6415,-3.9116,0;1.6399,-2.8486,0;4.5512,-1.9311,0;5.0177,-2.8157,0;-.433,1.25,0;.433,1.25,0;3.2774,-5.7477,0;7.5196,-2.3442,0;5.5875,-.5368,0;
Duplicates	ChEBI43791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43791.sdf