CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03331 (3613)

Formula C₃₀H₃₀N₆O₆

MW 570.6

InChIKey OARVXDFNTLYMCJ-UKPSDQQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

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 2.2

logP 3.1219

PSA 152.88

MR 153.908

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.54226

PM7_Total_Energy_ev -6976.52999

PM7_Electronic_Energy_ev -70138.04054

PM7_Dipole_Debye 4.37545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 537.5

PM7_COSMO_Volue_cubic_ang 666.04

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 2.985253515167296

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

SMILES c1ccc2c(c1)cccc2CNc3c4c(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)n1cnc2c1ncnc2NCc1cccc2c1cccc2

InChI 1/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/f/h31,35H

InChI_3D 1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1

AuxInfo 1/1/N:27,28,1,2,3,4,6,7,5,8,9,10,29,30,11,12,13,16,15,18,19,14,25,23,17,24,21,20,22,26,35,32,31,33,36,34,40,39,37,41,42,38/E:(1,2)(10,11)(20,21)(40,41)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;;;d4s6;d5s13;d8s9;d7s14;;s8d10;d9s10;d17;s17;s15;;s23;s24;s23;;;s16;s25;d11s20;s11d21;d12s17;s12s20s26;s21s29;s22s23;d22;s25s26;s24;s30;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s39;s40;/rC:-1.7332,5.0089,0;-.8636,4.5037,0;-3.4767,2.0032,0;-2.5996,4.5085,0;-.8604,3.4982,0;-3.4725,3.0081,0;-2.6065,1.4992,0;4.652,-5.8667,0;5.9405,-4.7047,0;6.3026,-6.4015,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6058,3.5069,0;-1.7355,3.0028,0;4.9575,-4.9145,0;-1.7321,2,0;.868,-.5079,0;5.3196,-6.6113,0;6.6181,-5.4472,0;.868,-1.515,0;;4.2867,-4.1729,0;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;-.866,1.5,0;-.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;-1.7326,5.5089,0;-.4306,4.7538,0;-3.9104,1.7544,0;-3.0318,4.7598,0;-.4281,3.2471,0;-3.9048,3.2593,0;-2.6077,.9992,0;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;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;-.616,1.933,0;-1.116,1.067,0;-.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 DB03331

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03331.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03331.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03331.sdf

Formula	C₃₀H₃₀N₆O₆
MW	570.6
InChIKey	OARVXDFNTLYMCJ-UKPSDQQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
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	2.2
logP	3.1219
PSA	152.88
MR	153.908
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.54226
PM7_Total_Energy_ev	-6976.52999
PM7_Electronic_Energy_ev	-70138.04054
PM7_Dipole_Debye	4.37545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	537.5
PM7_COSMO_Volue_cubic_ang	666.04
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	2.985253515167296
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)-2-[6-(1-naphthylmethylamino)purin-9-yl]tetrahydrofuran-3-yl]-3,5-dimethoxy-benzamide
SMILES	c1ccc2c(c1)cccc2CNc3c4c(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)n1cnc2c1ncnc2NCc1cccc2c1cccc2
InChI	1/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/f/h31,35H
InChI_3D	1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
AuxInfo	1/1/N:27,28,1,2,3,4,6,7,5,8,9,10,29,30,11,12,13,16,15,18,19,14,25,23,17,24,21,20,22,26,35,32,31,33,36,34,40,39,37,41,42,38/E:(1,2)(10,11)(20,21)(40,41)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;;;d4s6;d5s13;d8s9;d7s14;;s8d10;d9s10;d17;s17;s15;;s23;s24;s23;;;s16;s25;d11s20;s11d21;d12s17;s12s20s26;s21s29;s22s23;d22;s25s26;s24;s30;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s39;s40;/rC:-1.7332,5.0089,0;-.8636,4.5037,0;-3.4767,2.0032,0;-2.5996,4.5085,0;-.8604,3.4982,0;-3.4725,3.0081,0;-2.6065,1.4992,0;4.652,-5.8667,0;5.9405,-4.7047,0;6.3026,-6.4015,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6058,3.5069,0;-1.7355,3.0028,0;4.9575,-4.9145,0;-1.7321,2,0;.868,-.5079,0;5.3196,-6.6113,0;6.6181,-5.4472,0;.868,-1.515,0;;4.2867,-4.1729,0;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;-.866,1.5,0;-.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;-1.7326,5.5089,0;-.4306,4.7538,0;-3.9104,1.7544,0;-3.0318,4.7598,0;-.4281,3.2471,0;-3.9048,3.2593,0;-2.6077,.9992,0;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;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;-.616,1.933,0;-1.116,1.067,0;-.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	DB03331
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03331.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03331.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03331.sdf