CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02607 (2885)

Formula C₁₂H₁₆N₅O₈P

MW 389.26

InChIKey KJNLSEOJEFDELT-KKRNEFQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.63

logP -1.6702

PSA 212.95

MR 83.3981

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.93988

PM7_Total_Energy_ev -5160.38943

PM7_Electronic_Energy_ev -38843.24593

PM7_Dipole_Debye 5.25379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 333.98

PM7_COSMO_Volue_cubic_ang 398.25

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.8075111524163567

OPENEYE_Name [2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]-2-oxo-ethyl]phosphonic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COC(=O)CP(=O)(O)O)O)O

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

InChI 1/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/f/h21-22H,13H2

InChI_3D 1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1

AuxInfo 1/1/N:12,11,1,2,9,6,3,7,8,5,4,10,17,14,13,15,16,18,21,22,19,23,24,25,20,26/E:(21,22,23)/F:12,11,1,2,9,6,3,7,8,5,4,10,17,14,13,15,16,18,21,22,23,24,19,25,20,26/E:(21,22)/rA:42cCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;;s9s10;s7;s8;;;s6s12;s11d19s23s24;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s17;s17;s21;s22;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.3065,-4.1618,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.2851,-3.9563,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.9951,-5.1121,0;-4.4693,-4.7294,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.0582,-2.7721,0;-5.2424,-3.5452,0;-1.6392,-3.417,0;-4.2638,-3.7507,0;-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;-3.3879,-4.4456,0;-3.1824,-3.4669,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-4.4306,-2.4384,0;-5.5761,-3.9176,0;

Duplicates DB02607

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02607.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02607.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02607.sdf

Formula	C₁₂H₁₆N₅O₈P
MW	389.26
InChIKey	KJNLSEOJEFDELT-KKRNEFQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.63
logP	-1.6702
PSA	212.95
MR	83.3981
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.93988
PM7_Total_Energy_ev	-5160.38943
PM7_Electronic_Energy_ev	-38843.24593
PM7_Dipole_Debye	5.25379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	333.98
PM7_COSMO_Volue_cubic_ang	398.25
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.8075111524163567
OPENEYE_Name	[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]-2-oxo-ethyl]phosphonic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COC(=O)CP(=O)(O)O)O)O
Canonical_SMILES	O=C(CP(=O)(O)O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/f/h21-22H,13H2
InChI_3D	1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1
AuxInfo	1/1/N:12,11,1,2,9,6,3,7,8,5,4,10,17,14,13,15,16,18,21,22,19,23,24,25,20,26/E:(21,22,23)/F:12,11,1,2,9,6,3,7,8,5,4,10,17,14,13,15,16,18,21,22,23,24,19,25,20,26/E:(21,22)/rA:42cCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s6;s9;d1s4;s1d5;d2s3;s2s4s10;s5;d6;;s9s10;s7;s8;;;s6s12;s11d19s23s24;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s17;s17;s21;s22;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.3065,-4.1618,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.2851,-3.9563,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.9951,-5.1121,0;-4.4693,-4.7294,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.0582,-2.7721,0;-5.2424,-3.5452,0;-1.6392,-3.417,0;-4.2638,-3.7507,0;-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;-3.3879,-4.4456,0;-3.1824,-3.4669,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-4.4306,-2.4384,0;-5.5761,-3.9176,0;
Duplicates	DB02607
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02607.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02607.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02607.sdf