CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28931 (8496)

Formula C₁₀H₁₄N₅O₇P

MW 347.22

InChIKey LNQVTSROQXJCDD-QKNFRNLNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.8

logP -1.2818

PSA 195.88

MR 73.5841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.27486

PM7_Total_Energy_ev -4592.77391

PM7_Electronic_Energy_ev -31818.97416

PM7_Dipole_Debye 2.19542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 310.31

PM7_COSMO_Volue_cubic_ang 349.14

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.856191005013408

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)OP(=O)(O)O)O

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

InChI 1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/f/h18-19H,11H2

InChI_3D 1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,7,6,5,4,9,15,12,11,13,14,19,18,16,20,21,17,22,23/E:(18,19,20)/F:10,1,2,8,3,7,6,5,4,9,15,12,11,13,14,19,18,20,21,16,17,22,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;s7;s10;;;s6;d16s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s18;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;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.9991,-6.5942,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;3.6023,-6.8156,0;4.7777,-5.1974,0;3.3809,-5.4188,0;4.19,-6.0065,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;3.8058,-7.2723,0;4.5742,-4.7406,0;

Duplicates ChEBI28931

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28931.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28931.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28931.sdf

Formula	C₁₀H₁₄N₅O₇P
MW	347.22
InChIKey	LNQVTSROQXJCDD-QKNFRNLNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.8
logP	-1.2818
PSA	195.88
MR	73.5841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.27486
PM7_Total_Energy_ev	-4592.77391
PM7_Electronic_Energy_ev	-31818.97416
PM7_Dipole_Debye	2.19542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	310.31
PM7_COSMO_Volue_cubic_ang	349.14
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.856191005013408
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CO)OP(=O)(O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N
InChI	1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/f/h18-19H,11H2
InChI_3D	1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,7,6,5,4,9,15,12,11,13,14,19,18,16,20,21,17,22,23/E:(18,19,20)/F:10,1,2,8,3,7,6,5,4,9,15,12,11,13,14,19,18,20,21,16,17,22,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;s8s9;s7;s10;;;s6;d16s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s18;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;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.9991,-6.5942,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;3.6023,-6.8156,0;4.7777,-5.1974,0;3.3809,-5.4188,0;4.19,-6.0065,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;3.8058,-7.2723,0;4.5742,-4.7406,0;
Duplicates	ChEBI28931
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28931.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28931.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28931.sdf