CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35483_t1 (11544)

Formula C₁₀H₁₂N₅O₈P

MW 361.21

InChIKey MMCWKNMZNVBUAG-AAXPVZABNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.57

logP -1.2483

PSA 208.45

MR 76.9511

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.99839

PM7_Total_Energy_ev -4859.2834

PM7_Electronic_Energy_ev -33160.59383

PM7_Dipole_Debye 31.24167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.796

PM7_LUMO_Energy_ev 2.891

PM7_COSMO_Area_square_ang 307.31

PM7_COSMO_Volue_cubic_ang 348.05

PM7_Electron_Affinity_ev -2.891

PM7_Ionization_Energy_ev 0.796

PM7_Energy_Gap_ev 3.687

PM7_Global_Hardness_ev 1.8435

PM7_Global_Softness_ev 0.5424464334147003

PM7_Chemical_Potential_ev 1.0475

PM7_Electronigativity_ev -1.0475

PM7_Back_Donation_Energy_ev -0.460875

PM7_Electrophilicity_ev 0.2976013696772444

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

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)ncn(=O)c2N

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(=O)c2N)COP(=O)(O)O

InChI 1/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/p-2/fC10H12N5O8P/q-2

InChI_3D 1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,5,4,9,15,11,12,13,14,19,20,16,17,21,22,23,18,24/E:(19,20,21)/F:m/E:m/CRV:15.5/rA:36cCCCCCCCCCCNNNNNOOOOOO-O-OPHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s4s9;s2d5;s5;d14;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;/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;-1.7355,-.0104,0;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI35483_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t1.sdf

Formula	C₁₀H₁₂N₅O₈P
MW	361.21
InChIKey	MMCWKNMZNVBUAG-AAXPVZABNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.57
logP	-1.2483
PSA	208.45
MR	76.9511
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.99839
PM7_Total_Energy_ev	-4859.2834
PM7_Electronic_Energy_ev	-33160.59383
PM7_Dipole_Debye	31.24167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.796
PM7_LUMO_Energy_ev	2.891
PM7_COSMO_Area_square_ang	307.31
PM7_COSMO_Volue_cubic_ang	348.05
PM7_Electron_Affinity_ev	-2.891
PM7_Ionization_Energy_ev	0.796
PM7_Energy_Gap_ev	3.687
PM7_Global_Hardness_ev	1.8435
PM7_Global_Softness_ev	0.5424464334147003
PM7_Chemical_Potential_ev	1.0475
PM7_Electronigativity_ev	-1.0475
PM7_Back_Donation_Energy_ev	-0.460875
PM7_Electrophilicity_ev	0.2976013696772444
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-1-oxo-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)ncn(=O)c2N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(=O)c2N)COP(=O)(O)O
InChI	1/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/p-2/fC10H12N5O8P/q-2
InChI_3D	1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,5,4,9,15,11,12,13,14,19,20,16,17,21,22,23,18,24/E:(19,20,21)/F:m/E:m/CRV:15.5/rA:36cCCCCCCCCCCNNNNNOOOOOO-O-OPHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s4s9;s2d5;s5;d14;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;/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;-1.7355,-.0104,0;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI35483_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t1.sdf