CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40460 (12903)

Formula C₁₁H₁₆N₅O₇P

MW 361.25

InChIKey TVGFEBXIZUYVFR-SWSWPSPXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

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 -2.06

logP -0.6277

PSA 184.88

MR 78.3143

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.46083

PM7_Total_Energy_ev -4742.28709

PM7_Electronic_Energy_ev -34362.65861

PM7_Dipole_Debye 5.70882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 324.39

PM7_COSMO_Volue_cubic_ang 369.69

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.5807997471480655

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)O)O)OC

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

InChI 1/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/f/h18-19H,12H2

InChI_3D 1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,19,17,20,21,22,23,18,24/E:(18,19,20)/F:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,19,20,21,17,22,23,18,24/E:(18,19)/rA:40cCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;s6;;;s7s10;s11;d17s20s21s23;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.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;-.5092,-3.7747,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;5.4937,.3355,0;6.9765,-1.0065,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;-.5095,-3.2747,0;-.509,-4.2747,0;-1.0092,-3.7749,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates ChEBI40460

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40460.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40460.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40460.sdf

Formula	C₁₁H₁₆N₅O₇P
MW	361.25
InChIKey	TVGFEBXIZUYVFR-SWSWPSPXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
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	-2.06
logP	-0.6277
PSA	184.88
MR	78.3143
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.46083
PM7_Total_Energy_ev	-4742.28709
PM7_Electronic_Energy_ev	-34362.65861
PM7_Dipole_Debye	5.70882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	324.39
PM7_COSMO_Volue_cubic_ang	369.69
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.5807997471480655
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)O)O)OC
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
InChI	1/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/f/h18-19H,12H2
InChI_3D	1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,19,17,20,21,22,23,18,24/E:(18,19,20)/F:10,11,1,2,8,3,6,7,5,4,9,16,13,12,14,15,19,20,21,17,22,23,18,24/E:(18,19)/rA:40cCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;s6;;;s7s10;s11;d17s20s21s23;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.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;-.5092,-3.7747,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;5.4937,.3355,0;6.9765,-1.0065,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;-.5095,-3.2747,0;-.509,-4.2747,0;-1.0092,-3.7749,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	ChEBI40460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40460.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40460.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40460.sdf