CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04514_t1 (4821)

Formula C₁₉H₂₃N₇O₁₃P

MW 588.4

InChIKey DFYLLEBFVZTKHD-NUULQQOTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 20

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -5.37

logP -3.7948

PSA 309.4

MR 127.326

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -568.29806

PM7_Total_Energy_ev -7966.29266

PM7_Electronic_Energy_ev -79196.42303

PM7_Dipole_Debye 11.07687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.106

PM7_LUMO_Energy_ev 1.823

PM7_COSMO_Area_square_ang 428.72

PM7_COSMO_Volue_cubic_ang 603.81

PM7_Electron_Affinity_ev -1.823

PM7_Ionization_Energy_ev 6.106

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -2.1415

PM7_Electronigativity_ev 2.1415

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 0.5783859566149577

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])OC4C(C(OC4n5ccc(=O)[nH]c5=O)CO)O)O)O)nc([nH]c2=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(=O)[nH]c1=O

InChI 1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/p-1/fC19H23N7O13P/h22,24H,20H2/q-1

InChI_3D 1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1

AuxInfo 1/1/N:4,5,19,18,1,15,14,7,2,10,11,12,13,3,6,16,17,8,9,26,20,24,23,21,25,22,36,28,33,34,35,27,29,30,37,39,32,31,38,40/E:(34,35)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s2;s6s8;s1s3s16;s3d8;s7s9;s5s9s17;s8;d6;d7;d9;;s14s16;s15s17;s10;s11;s12;s19;;s13;s18;d30s37s38s39;s1;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s24;s26;s26;s33;s34;s35;s36;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-3.3937,-7.58,0;-2.58,-8.17,0;;-4.3057,-7.9902,0;-.868,-1.5137,0;-3.5983,-9.5745,0;1.965,-4.3904,0;-1.0566,-11.1611,0;2.6343,-3.6455,0;-.9539,-10.1649,0;1.0521,-3.9822,0;-2.0348,-11.3685,0;2.1348,-2.7774,0;-1.8687,-9.7572,0;.512,-5.6468,0;-3.631,-12.0857,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-4.4121,-8.9845,0;-2.6783,-9.1702,0;-1.7333,-2.0149,0;0,1,0;-5.1153,-7.4032,0;-3.7048,-10.5688,0;.846,-7.8578,0;1.1523,-2.9869,0;-2.5397,-10.5048,0;3.3809,-5.4188,0;.6934,-11.1591,0;4.0507,-2.6177,0;-4.5432,-12.4956,0;-1.0564,-7.2405,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;-3.3426,-7.0827,0;-2.124,-7.9649,0;1.7146,-4.8232,0;-1.0042,-11.6584,0;2.969,-4.017,0;-.4647,-10.2683,0;.5628,-3.8795,0;-1.8796,-11.8438,0;2.5917,-2.5743,0;-1.6189,-9.3241,0;.9876,-5.8011,0;.0365,-5.4925,0;-3.4261,-12.5418,0;-3.836,-11.6297,0;-1.3017,-.2592,0;-4.8689,-9.1877,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;.9439,-11.5919,0;4.5074,-2.8213,0;-4.5937,-12.9931,0;

Duplicates DB04514_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t1.sdf

Formula	C₁₉H₂₃N₇O₁₃P
MW	588.4
InChIKey	DFYLLEBFVZTKHD-NUULQQOTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	20
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-5.37
logP	-3.7948
PSA	309.4
MR	127.326
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-568.29806
PM7_Total_Energy_ev	-7966.29266
PM7_Electronic_Energy_ev	-79196.42303
PM7_Dipole_Debye	11.07687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.106
PM7_LUMO_Energy_ev	1.823
PM7_COSMO_Area_square_ang	428.72
PM7_COSMO_Volue_cubic_ang	603.81
PM7_Electron_Affinity_ev	-1.823
PM7_Ionization_Energy_ev	6.106
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-2.1415
PM7_Electronigativity_ev	2.1415
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	0.5783859566149577
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-1~{H}-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])OC4C(C(OC4n5ccc(=O)[nH]c5=O)CO)O)O)O)nc([nH]c2=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(=O)[nH]c1=O
InChI	1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/p-1/fC19H23N7O13P/h22,24H,20H2/q-1
InChI_3D	1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1
AuxInfo	1/1/N:4,5,19,18,1,15,14,7,2,10,11,12,13,3,6,16,17,8,9,26,20,24,23,21,25,22,36,28,33,34,35,27,29,30,37,39,32,31,38,40/E:(34,35)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s2;s6s8;s1s3s16;s3d8;s7s9;s5s9s17;s8;d6;d7;d9;;s14s16;s15s17;s10;s11;s12;s19;;s13;s18;d30s37s38s39;s1;s4;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s24;s26;s26;s33;s34;s35;s36;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-3.3937,-7.58,0;-2.58,-8.17,0;;-4.3057,-7.9902,0;-.868,-1.5137,0;-3.5983,-9.5745,0;1.965,-4.3904,0;-1.0566,-11.1611,0;2.6343,-3.6455,0;-.9539,-10.1649,0;1.0521,-3.9822,0;-2.0348,-11.3685,0;2.1348,-2.7774,0;-1.8687,-9.7572,0;.512,-5.6468,0;-3.631,-12.0857,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-4.4121,-8.9845,0;-2.6783,-9.1702,0;-1.7333,-2.0149,0;0,1,0;-5.1153,-7.4032,0;-3.7048,-10.5688,0;.846,-7.8578,0;1.1523,-2.9869,0;-2.5397,-10.5048,0;3.3809,-5.4188,0;.6934,-11.1591,0;4.0507,-2.6177,0;-4.5432,-12.4956,0;-1.0564,-7.2405,0;-.4138,-8.5003,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;-3.3426,-7.0827,0;-2.124,-7.9649,0;1.7146,-4.8232,0;-1.0042,-11.6584,0;2.969,-4.017,0;-.4647,-10.2683,0;.5628,-3.8795,0;-1.8796,-11.8438,0;2.5917,-2.5743,0;-1.6189,-9.3241,0;.9876,-5.8011,0;.0365,-5.4925,0;-3.4261,-12.5418,0;-3.836,-11.6297,0;-1.3017,-.2592,0;-4.8689,-9.1877,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;.9439,-11.5919,0;4.5074,-2.8213,0;-4.5937,-12.9931,0;
Duplicates	DB04514_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t1.sdf