CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00157 (71)

Formula C₂₁H₂₉N₇O₁₄P₂

MW 665.45

InChIKey BOPGDPNILDQYTO-PEPOTZFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 21

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.47

logP -1.467

PSA 337.24

MR 145.246

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -614.98036

PM7_Total_Energy_ev -8763.56215

PM7_Electronic_Energy_ev -93049.07555

PM7_Dipole_Debye 11.12313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.629

PM7_LUMO_Energy_ev -1.78

PM7_COSMO_Area_square_ang 471.82

PM7_COSMO_Volue_cubic_ang 687.21

PM7_Electron_Affinity_ev 1.78

PM7_Ionization_Energy_ev 7.629

PM7_Energy_Gap_ev 5.849

PM7_Global_Hardness_ev 2.9245

PM7_Global_Softness_ev 0.3419387929560609

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.731125

PM7_Electrophilicity_ev 3.7839494358009915

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(3-carbamoyl-4~{H}-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O

InChI 1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/f/h34,36H,22-23H2

InChI_3D 1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

AuxInfo 1/1/N:6,11,7,8,21,20,1,2,9,17,16,3,13,12,15,14,5,10,4,19,18,27,28,23,22,24,26,25,35,34,37,36,29,31,39,30,38,41,40,33,32,42,44,43/E:(34,35)(36,37)/F:6,11,7,8,21,20,1,2,9,17,16,3,13,12,15,14,5,10,4,19,18,27,28,23,22,24,26,25,35,34,37,36,29,39,31,38,30,41,40,33,32,42,44,43/rA:73cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;d8;s9;s6s9;;;s12;s13;s12;s13;s14;s15;s16;s17;d1s4;s1d5;d2s3;s2s4s18;s7s8s19;s5;s10;d10;;;s16s18;s17s19;s12;s13;s14;s15;;;s20;s21;;d30s38s40s42;d31s39s41s42;s1;s2;s6;s7;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s27;s27;s28;s28;s34;s35;s36;s37;s38;s39;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-4.2962,-14.3617,0;-4.6068,-13.4057,0;-2.9566,-12.8696,0;-2.6461,-13.8256,0;-1.6682,-14.035,0;-3.3174,-14.5668,0;1.965,-4.3904,0;-4.0777,-10.0907,0;2.6343,-3.6455,0;-4.7471,-10.8356,0;1.0521,-3.9822,0;-3.1649,-10.4989,0;2.1348,-2.7774,0;-4.2475,-11.7037,0;.512,-5.6468,0;-2.6248,-8.8343,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-3.9386,-12.6548,0;0,1,0;-.998,-13.2929,0;-1.3606,-14.9865,0;.846,-7.8578,0;-2.9588,-6.6233,0;1.1523,-2.9869,0;-3.265,-11.4942,0;3.3809,-5.4188,0;-5.4937,-9.0623,0;4.0507,-2.6177,0;-6.1635,-11.8634,0;-.4138,-8.5003,0;-1.6989,-5.9807,0;.2034,-6.598,0;-2.3162,-7.8831,0;-1.0564,-7.2405,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-4.6302,-14.7337,0;-5.0961,-13.3031,0;-2.621,-12.499,0;-2.8937,-14.8322,0;-3.5043,-15.0306,0;1.7146,-4.8232,0;-3.8274,-9.6579,0;2.969,-4.017,0;-5.0818,-10.4641,0;.5628,-3.8795,0;-2.6756,-10.6016,0;2.5917,-2.5743,0;-4.7045,-11.9067,0;.9876,-5.8011,0;.0365,-5.4925,0;-3.1004,-8.68,0;-2.1492,-8.9886,0;-.433,1.25,0;.433,1.25,0;-1.1518,-12.8171,0;-.5091,-13.3975,0;3.3287,-5.9161,0;-5.4415,-8.565,0;4.5074,-2.8213,0;-6.6201,-11.6598,0;-.0791,-8.8718,0;-2.0337,-5.6093,0;

Duplicates DB00157

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00157.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00157.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00157.sdf

Formula	C₂₁H₂₉N₇O₁₄P₂
MW	665.45
InChIKey	BOPGDPNILDQYTO-PEPOTZFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	21
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.47
logP	-1.467
PSA	337.24
MR	145.246
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-614.98036
PM7_Total_Energy_ev	-8763.56215
PM7_Electronic_Energy_ev	-93049.07555
PM7_Dipole_Debye	11.12313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.629
PM7_LUMO_Energy_ev	-1.78
PM7_COSMO_Area_square_ang	471.82
PM7_COSMO_Volue_cubic_ang	687.21
PM7_Electron_Affinity_ev	1.78
PM7_Ionization_Energy_ev	7.629
PM7_Energy_Gap_ev	5.849
PM7_Global_Hardness_ev	2.9245
PM7_Global_Softness_ev	0.3419387929560609
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.731125
PM7_Electrophilicity_ev	3.7839494358009915
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(3-carbamoyl-4~{H}-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
InChI	1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/f/h34,36H,22-23H2
InChI_3D	1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
AuxInfo	1/1/N:6,11,7,8,21,20,1,2,9,17,16,3,13,12,15,14,5,10,4,19,18,27,28,23,22,24,26,25,35,34,37,36,29,31,39,30,38,41,40,33,32,42,44,43/E:(34,35)(36,37)/F:6,11,7,8,21,20,1,2,9,17,16,3,13,12,15,14,5,10,4,19,18,27,28,23,22,24,26,25,35,34,37,36,29,39,31,38,30,41,40,33,32,42,44,43/rA:73cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;;d8;s9;s6s9;;;s12;s13;s12;s13;s14;s15;s16;s17;d1s4;s1d5;d2s3;s2s4s18;s7s8s19;s5;s10;d10;;;s16s18;s17s19;s12;s13;s14;s15;;;s20;s21;;d30s38s40s42;d31s39s41s42;s1;s2;s6;s7;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s27;s27;s28;s28;s34;s35;s36;s37;s38;s39;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-4.2962,-14.3617,0;-4.6068,-13.4057,0;-2.9566,-12.8696,0;-2.6461,-13.8256,0;-1.6682,-14.035,0;-3.3174,-14.5668,0;1.965,-4.3904,0;-4.0777,-10.0907,0;2.6343,-3.6455,0;-4.7471,-10.8356,0;1.0521,-3.9822,0;-3.1649,-10.4989,0;2.1348,-2.7774,0;-4.2475,-11.7037,0;.512,-5.6468,0;-2.6248,-8.8343,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-3.9386,-12.6548,0;0,1,0;-.998,-13.2929,0;-1.3606,-14.9865,0;.846,-7.8578,0;-2.9588,-6.6233,0;1.1523,-2.9869,0;-3.265,-11.4942,0;3.3809,-5.4188,0;-5.4937,-9.0623,0;4.0507,-2.6177,0;-6.1635,-11.8634,0;-.4138,-8.5003,0;-1.6989,-5.9807,0;.2034,-6.598,0;-2.3162,-7.8831,0;-1.0564,-7.2405,0;-.1052,-7.5492,0;-2.0076,-6.9319,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-4.6302,-14.7337,0;-5.0961,-13.3031,0;-2.621,-12.499,0;-2.8937,-14.8322,0;-3.5043,-15.0306,0;1.7146,-4.8232,0;-3.8274,-9.6579,0;2.969,-4.017,0;-5.0818,-10.4641,0;.5628,-3.8795,0;-2.6756,-10.6016,0;2.5917,-2.5743,0;-4.7045,-11.9067,0;.9876,-5.8011,0;.0365,-5.4925,0;-3.1004,-8.68,0;-2.1492,-8.9886,0;-.433,1.25,0;.433,1.25,0;-1.1518,-12.8171,0;-.5091,-13.3975,0;3.3287,-5.9161,0;-5.4415,-8.565,0;4.5074,-2.8213,0;-6.6201,-11.6598,0;-.0791,-8.8718,0;-2.0337,-5.6093,0;
Duplicates	DB00157
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00157.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00157.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00157.sdf