CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02770 (3041)

Formula C₁₀H₁₄N₅O₇P

MW 347.22

InChIKey UDRQVOJQMHZSIM-QKNFRNLNNA-N

Entry_Date 2023-09-01

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 -2.73

logP -1.2818

PSA 195.88

MR 73.5841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.2117

PM7_Total_Energy_ev -4592.28909

PM7_Electronic_Energy_ev -31576.30069

PM7_Dipole_Debye 5.81002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 310.15

PM7_COSMO_Volue_cubic_ang 349.02

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 3.1864429770427054

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

SMILES c1c2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)nc(n1)N

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cnc(n2)N)COP(=O)(O)O

InChI 1/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/f/h18-19H,11H2

InChI_3D 1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1

AuxInfo 1/1/N:1,10,2,3,8,6,7,4,9,5,15,11,12,13,14,18,19,16,20,21,22,17,23/E:(18,19,20)/F:1,10,2,3,8,6,7,4,9,5,15,11,12,13,14,18,19,20,21,16,22,17,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;d1;s3;;;s6;s6;s7;s8;s1d5;d2s4;d4s5;s2s3s9;s5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;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;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-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;0,.5,0;2.9178,-1.0115,0;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;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.0138,3.9952,0;.2412,2.1843,0;5.5986,-2.8478,0;6.8713,-.5283,0;

Duplicates DB02770

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02770.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02770.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02770.sdf

Formula	C₁₀H₁₄N₅O₇P
MW	347.22
InChIKey	UDRQVOJQMHZSIM-QKNFRNLNNA-N
Entry_Date	2023-09-01
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	-2.73
logP	-1.2818
PSA	195.88
MR	73.5841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.2117
PM7_Total_Energy_ev	-4592.28909
PM7_Electronic_Energy_ev	-31576.30069
PM7_Dipole_Debye	5.81002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	310.15
PM7_COSMO_Volue_cubic_ang	349.02
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	3.1864429770427054
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-(2-aminopurin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)nc(n1)N
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cnc(n2)N)COP(=O)(O)O
InChI	1/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/f/h18-19H,11H2
InChI_3D	1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1
AuxInfo	1/1/N:1,10,2,3,8,6,7,4,9,5,15,11,12,13,14,18,19,16,20,21,22,17,23/E:(18,19,20)/F:1,10,2,3,8,6,7,4,9,5,15,11,12,13,14,18,19,20,21,16,22,17,23/E:(18,19)/rA:37cCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHH/rB:;d1;s3;;;s6;s6;s7;s8;s1d5;d2s4;d4s5;s2s3s9;s5;;s8s9;s6;s7;;;s10;d16s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;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;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-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;0,.5,0;2.9178,-1.0115,0;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;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.0138,3.9952,0;.2412,2.1843,0;5.5986,-2.8478,0;6.8713,-.5283,0;
Duplicates	DB02770
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02770.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02770.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02770.sdf