CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04514_t0 (4820)

Formula C₁₉H₂₄N₇O₁₃P

MW 589.41

InChIKey DFYLLEBFVZTKHD-ZJVMLBEKNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4.7

logP -3.7948

PSA 309.4

MR 127.326

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.06103

PM7_Total_Energy_ev -7976.55221

PM7_Electronic_Energy_ev -79664.19231

PM7_Dipole_Debye 20.88838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 436.15

PM7_COSMO_Volue_cubic_ang 606.18

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 3.4529607728337237

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-3~{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] hydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5ccc(=O)[nH]c5=O)CO)O)O)O)[nH]c(nc2=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)n1cnc2c1[nH]c(N)nc2=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)/f/h22-23,34H,20H2

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:4,5,19,18,1,15,14,7,2,10,11,12,13,3,6,16,17,8,9,26,20,24,23,21,25,22,36,28,33,34,35,27,29,37,30,39,32,31,38,40/rA:64cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s2;s6d8;s1s3s16;s3s8;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;s23;s24;s26;s26;s33;s34;s35;s36;s37;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.0743,-10.8377,0;.5157,-10.024,0;;.3358,-11.7497,0;-.868,-1.5137,0;1.9201,-11.0423,0;1.965,-4.3904,0;3.5068,-8.5005,0;2.6343,-3.6455,0;2.5106,-8.3979,0;1.0521,-3.9822,0;3.7141,-9.4787,0;2.1348,-2.7774,0;2.1028,-9.3127,0;.512,-5.6468,0;4.4314,-11.075,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;1.3301,-11.856,0;1.5158,-10.1223,0;-1.7333,-2.0149,0;0,1,0;-.2512,-12.5593,0;2.9145,-11.1488,0;-.4138,-8.5003,0;1.1523,-2.9869,0;2.8505,-9.9837,0;3.3809,-5.4188,0;3.5056,-7.5005,0;4.0507,-2.6177,0;4.8413,-11.9871,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;-.5717,-10.7866,0;.3106,-9.568,0;1.7146,-4.8232,0;4.004,-8.4481,0;2.969,-4.017,0;2.6139,-7.9087,0;.5628,-3.8795,0;4.1894,-9.3236,0;2.5917,-2.5743,0;1.6697,-9.0628,0;.9876,-5.8011,0;.0365,-5.4925,0;4.8875,-10.87,0;3.9753,-11.2799,0;-.0003,-2.5116,0;1.5333,-12.3129,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;3.9384,-7.25,0;4.5074,-2.8213,0;5.3387,-12.0377,0;-1.4278,-7.5753,0;

Duplicates DB04514_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t0.sdf

Formula	C₁₉H₂₄N₇O₁₃P
MW	589.41
InChIKey	DFYLLEBFVZTKHD-ZJVMLBEKNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4.7
logP	-3.7948
PSA	309.4
MR	127.326
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.06103
PM7_Total_Energy_ev	-7976.55221
PM7_Electronic_Energy_ev	-79664.19231
PM7_Dipole_Debye	20.88838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	436.15
PM7_COSMO_Volue_cubic_ang	606.18
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	3.4529607728337237
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(2-amino-6-oxo-3~{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] hydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5ccc(=O)[nH]c5=O)CO)O)O)O)[nH]c(nc2=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)n1cnc2c1[nH]c(N)nc2=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)/f/h22-23,34H,20H2
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:4,5,19,18,1,15,14,7,2,10,11,12,13,3,6,16,17,8,9,26,20,24,23,21,25,22,36,28,33,34,35,27,29,37,30,39,32,31,38,40/rA:64cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;;;;;s10;s11;s10;s11;s12;s13;s14;s15;d1s2;s6d8;s1s3s16;s3s8;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;s23;s24;s26;s26;s33;s34;s35;s36;s37;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.0743,-10.8377,0;.5157,-10.024,0;;.3358,-11.7497,0;-.868,-1.5137,0;1.9201,-11.0423,0;1.965,-4.3904,0;3.5068,-8.5005,0;2.6343,-3.6455,0;2.5106,-8.3979,0;1.0521,-3.9822,0;3.7141,-9.4787,0;2.1348,-2.7774,0;2.1028,-9.3127,0;.512,-5.6468,0;4.4314,-11.075,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;1.3301,-11.856,0;1.5158,-10.1223,0;-1.7333,-2.0149,0;0,1,0;-.2512,-12.5593,0;2.9145,-11.1488,0;-.4138,-8.5003,0;1.1523,-2.9869,0;2.8505,-9.9837,0;3.3809,-5.4188,0;3.5056,-7.5005,0;4.0507,-2.6177,0;4.8413,-11.9871,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;-.5717,-10.7866,0;.3106,-9.568,0;1.7146,-4.8232,0;4.004,-8.4481,0;2.969,-4.017,0;2.6139,-7.9087,0;.5628,-3.8795,0;4.1894,-9.3236,0;2.5917,-2.5743,0;1.6697,-9.0628,0;.9876,-5.8011,0;.0365,-5.4925,0;4.8875,-10.87,0;3.9753,-11.2799,0;-.0003,-2.5116,0;1.5333,-12.3129,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;3.3287,-5.9161,0;3.9384,-7.25,0;4.5074,-2.8213,0;5.3387,-12.0377,0;-1.4278,-7.5753,0;
Duplicates	DB04514_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04514_t0.sdf