CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02905 (3183)

Formula C₁₀H₁₃N₄O₈P

MW 348.21

InChIKey BVZASCINAVSQNO-ADEQTURSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.83

logP -2.1519

PSA 189.83

MR 72.0054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.98011

PM7_Total_Energy_ev -4688.15415

PM7_Electronic_Energy_ev -31738.58119

PM7_Dipole_Debye 5.86969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 304.75

PM7_COSMO_Volue_cubic_ang 345.07

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.4725

PM7_Electronigativity_ev 5.4725

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.59221017752189

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(2-oxo-3~{H}-purin-7-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)cnc(=O)[nH]2

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cnc(=O)[nH]2)COP(=O)(O)O

InChI 1/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/f/h13,18-19H

InChI_3D 1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1

AuxInfo 1/1/N:4,10,1,2,8,6,7,3,9,5,12,11,14,13,18,19,15,16,20,21,22,17,23/E:(18,19,20)/F:4,10,1,2,8,6,7,3,9,5,12,11,14,13,18,19,15,20,21,16,22,17,23/E:(18,19)/rA:36cCCCCCCCCCCNNNNOOOOOOOOPHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s3;d4s5;s1s2s9;s3s5;d5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s4;s6;s7;s8;s9;s10;s10;s14;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2203,1.9593,0;2.2409,1.7501,0;3.7189,1.0926,0;2.1349,.7541,0;4.8931,-.2051,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;-1.7333,-2.0149,0;6.9059,-2.4296,0;3.0528,.3461,0;2.6793,3.6236,0;.4909,1.7511,0;5.4935,-2.359,0;6.9765,-1.0171,0;5.564,-.9466,0;6.235,-1.6881,0;2.9178,-1.0115,0;0,.5,0;3.6772,2.1624,0;2.1885,2.2473,0;4.1233,1.3866,0;1.6459,.8584,0;5.2638,.1304,0;4.5223,-.5406,0;-.0003,-2.5116,0;3.0138,3.9952,0;.2412,2.1843,0;5.5986,-2.8478,0;6.8713,-.5283,0;

Duplicates DB02905

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02905.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02905.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02905.sdf

Formula	C₁₀H₁₃N₄O₈P
MW	348.21
InChIKey	BVZASCINAVSQNO-ADEQTURSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.83
logP	-2.1519
PSA	189.83
MR	72.0054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.98011
PM7_Total_Energy_ev	-4688.15415
PM7_Electronic_Energy_ev	-31738.58119
PM7_Dipole_Debye	5.86969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	304.75
PM7_COSMO_Volue_cubic_ang	345.07
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.4725
PM7_Electronigativity_ev	5.4725
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.59221017752189
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(2-oxo-3~{H}-purin-7-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)cnc(=O)[nH]2
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cnc(=O)[nH]2)COP(=O)(O)O
InChI	1/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/f/h13,18-19H
InChI_3D	1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1
AuxInfo	1/1/N:4,10,1,2,8,6,7,3,9,5,12,11,14,13,18,19,15,16,20,21,22,17,23/E:(18,19,20)/F:4,10,1,2,8,6,7,3,9,5,12,11,14,13,18,19,15,20,21,16,22,17,23/E:(18,19)/rA:36cCCCCCCCCCCNNNNOOOOOOOOPHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s3;d4s5;s1s2s9;s3s5;d5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s4;s6;s7;s8;s9;s10;s10;s14;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.2203,1.9593,0;2.2409,1.7501,0;3.7189,1.0926,0;2.1349,.7541,0;4.8931,-.2051,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;-1.7333,-2.0149,0;6.9059,-2.4296,0;3.0528,.3461,0;2.6793,3.6236,0;.4909,1.7511,0;5.4935,-2.359,0;6.9765,-1.0171,0;5.564,-.9466,0;6.235,-1.6881,0;2.9178,-1.0115,0;0,.5,0;3.6772,2.1624,0;2.1885,2.2473,0;4.1233,1.3866,0;1.6459,.8584,0;5.2638,.1304,0;4.5223,-.5406,0;-.0003,-2.5116,0;3.0138,3.9952,0;.2412,2.1843,0;5.5986,-2.8478,0;6.8713,-.5283,0;
Duplicates	DB02905
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02905.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02905.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02905.sdf