CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04477 (4785)

Formula C₂₉H₃₂N₆O₆

MW 560.61

InChIKey FDZQGEIYGFPMOB-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.96

logP 2.8461

PSA 152.88

MR 148.868

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.08732

PM7_Total_Energy_ev -6881.41844

PM7_Electronic_Energy_ev -70566.32975

PM7_Dipole_Debye 4.66514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 517.79

PM7_COSMO_Volue_cubic_ang 656.77

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.382173113887554

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1~{R})-tetralin-1-yl]amino]purin-9-yl]tetrahydrofuran-3-yl]-3,5-dimethoxy-benzamide

SMILES c1ccc2c(c1)CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)NC(=O)c6cc(cc(c6)OC)OC

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)NC(=O)c1cc(OC)cc(c1)OC)n1cnc2c1ncnc2N[C@@H]1CCCc2c1cccc2

InChI 1/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/f/h33-34H

InChI_3D 1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1

AuxInfo 1/1/N:27,28,1,2,20,3,19,4,21,5,6,7,29,8,9,11,10,14,15,12,22,25,23,13,24,17,16,18,26,31,30,32,34,35,33,39,38,36,40,41,37/E:(1,2)(10,11)(18,19)(39,40)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5s6;d3;d4s11;;s5d7;d6s7;d13;s13;s10;s11;s19;s20;s12s21;;s23;s24;s23;;;s25;d8s16;s8d17;d9s13;s9s16s26;s17s22;s18s23;d18;s25s26;s24;s29;s14s27;s15s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s38;s39;/rC:.4203,4.1785,0;.7607,3.2321,0;-.5648,4.3532,0;.1158,2.4606,0;4.652,-5.8667,0;5.9405,-4.7047,0;6.3026,-6.4015,0;-.868,-1.5137,0;2.4178,-1.0115,0;4.9575,-4.9145,0;-1.2143,3.5906,0;-.8727,2.6447,0;.868,-.5079,0;5.3196,-6.6113,0;6.6181,-5.4472,0;.868,-1.515,0;;4.2867,-4.1729,0;-2.1987,3.7667,0;-2.8487,3.0004,0;-2.5071,2.0545,0;-1.5155,1.875,0;2.6382,-3.6413,0;1.9691,-4.3865,0;1.0526,-3.9826,0;2.1348,-2.7774,0;4.0316,-7.7694,0;8.2658,-5.9811,0;-.6601,-3.6229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.309,-4.383,0;4.5936,-3.2211,0;1.1558,-2.9833,0;1.0986,-5.9047,0;-1.6387,-3.4174,0;5.0099,-7.5622,0;7.5961,-5.2385,0;.7426,4.5607,0;1.253,3.1449,0;-.7339,4.8237,0;.2851,1.9901,0;4.163,-5.9711,0;6.0933,-4.2286,0;6.6364,-6.7738,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.6306,4.0186,0;-2.026,4.236,0;-3.2826,2.7519,0;-3.1684,3.3849,0;-2.5091,1.5545,0;-2.9998,1.9693,0;-1.6876,1.4055,0;3.0418,-3.3462,0;2.3742,-4.6795,0;.8995,-4.4586,0;2.5911,-2.5731,0;3.928,-7.2803,0;4.1353,-8.2586,0;3.5425,-7.8731,0;7.8945,-6.3159,0;8.6371,-5.6462,0;8.6007,-6.3524,0;-.5573,-3.1336,0;-.7628,-4.1123,0;.433,1.25,0;3.1556,-4.8588,0;1.3499,-6.3369,0;-1.7944,-2.9423,0;

Duplicates DB04477

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04477.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04477.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04477.sdf

Formula	C₂₉H₃₂N₆O₆
MW	560.61
InChIKey	FDZQGEIYGFPMOB-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.96
logP	2.8461
PSA	152.88
MR	148.868
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.08732
PM7_Total_Energy_ev	-6881.41844
PM7_Electronic_Energy_ev	-70566.32975
PM7_Dipole_Debye	4.66514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	517.79
PM7_COSMO_Volue_cubic_ang	656.77
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.382173113887554
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(1~{R})-tetralin-1-yl]amino]purin-9-yl]tetrahydrofuran-3-yl]-3,5-dimethoxy-benzamide
SMILES	c1ccc2c(c1)CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)NC(=O)c6cc(cc(c6)OC)OC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)NC(=O)c1cc(OC)cc(c1)OC)n1cnc2c1ncnc2N[C@@H]1CCCc2c1cccc2
InChI	1/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/f/h33-34H
InChI_3D	1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1
AuxInfo	1/1/N:27,28,1,2,20,3,19,4,21,5,6,7,29,8,9,11,10,14,15,12,22,25,23,13,24,17,16,18,26,31,30,32,34,35,33,39,38,36,40,41,37/E:(1,2)(10,11)(18,19)(39,40)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5s6;d3;d4s11;;s5d7;d6s7;d13;s13;s10;s11;s19;s20;s12s21;;s23;s24;s23;;;s25;d8s16;s8d17;d9s13;s9s16s26;s17s22;s18s23;d18;s25s26;s24;s29;s14s27;s15s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s38;s39;/rC:.4203,4.1785,0;.7607,3.2321,0;-.5648,4.3532,0;.1158,2.4606,0;4.652,-5.8667,0;5.9405,-4.7047,0;6.3026,-6.4015,0;-.868,-1.5137,0;2.4178,-1.0115,0;4.9575,-4.9145,0;-1.2143,3.5906,0;-.8727,2.6447,0;.868,-.5079,0;5.3196,-6.6113,0;6.6181,-5.4472,0;.868,-1.515,0;;4.2867,-4.1729,0;-2.1987,3.7667,0;-2.8487,3.0004,0;-2.5071,2.0545,0;-1.5155,1.875,0;2.6382,-3.6413,0;1.9691,-4.3865,0;1.0526,-3.9826,0;2.1348,-2.7774,0;4.0316,-7.7694,0;8.2658,-5.9811,0;-.6601,-3.6229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.309,-4.383,0;4.5936,-3.2211,0;1.1558,-2.9833,0;1.0986,-5.9047,0;-1.6387,-3.4174,0;5.0099,-7.5622,0;7.5961,-5.2385,0;.7426,4.5607,0;1.253,3.1449,0;-.7339,4.8237,0;.2851,1.9901,0;4.163,-5.9711,0;6.0933,-4.2286,0;6.6364,-6.7738,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.6306,4.0186,0;-2.026,4.236,0;-3.2826,2.7519,0;-3.1684,3.3849,0;-2.5091,1.5545,0;-2.9998,1.9693,0;-1.6876,1.4055,0;3.0418,-3.3462,0;2.3742,-4.6795,0;.8995,-4.4586,0;2.5911,-2.5731,0;3.928,-7.2803,0;4.1353,-8.2586,0;3.5425,-7.8731,0;7.8945,-6.3159,0;8.6371,-5.6462,0;8.6007,-6.3524,0;-.5573,-3.1336,0;-.7628,-4.1123,0;.433,1.25,0;3.1556,-4.8588,0;1.3499,-6.3369,0;-1.7944,-2.9423,0;
Duplicates	DB04477
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04477.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04477.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04477.sdf