CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05009 (5310)

Formula C₂₃H₃₀N₆O₆

MW 486.53

InChIKey FLEVIENZILQUKB-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.34

logP 0.8569

PSA 174.71

MR 124.497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.28976

PM7_Total_Energy_ev -6117.89822

PM7_Electronic_Energy_ev -53021.94487

PM7_Dipole_Debye 5.26296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 500.44

PM7_COSMO_Volue_cubic_ang 571.34

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.7275251383209045

OPENEYE_Name methyl 4-[3-[6-amino-9-[(2~{R},3~{R},4~{S},5~{S})-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexanecarboxylate

SMILES C(#CCC1CCC(CC1)C(=O)OC)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)C(=O)NCC)O)O

Canonical_SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CC[C@@H]1CC[C@H](CC1)C(=O)OC)nc2N

InChI 1/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/f/h25H,24H2

InChI_3D 1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1

AuxInfo 1/1/N:20,21,23,2,22,1,12,13,10,11,3,16,15,4,5,17,18,14,7,6,8,19,9,28,29,24,26,25,27,33,34,30,31,35,32/E:(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;;d5;s5;;;;;s10;s11;s8;s9s10s11;s12s13;s14;s17;s18;;;s2s16;s20;d3s5;d4s6;s4d7;s3s6s19;s7;s8s23;d8;d9;s14s19;s17;s18;s9s21;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s28;s29;s33;s34;/rC:-1.7333,-2.0149,0;-2.5986,-2.5161,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;.512,-5.6468,0;-8.4748,-4.4169,0;-6.3169,-2.7767,0;-6.6192,-4.4851,0;-5.3271,-2.9518,0;-5.6293,-4.6603,0;1.0521,-3.9822,0;-6.9579,-3.5442,0;-4.9783,-3.8945,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;.5642,-8.292,0;-9.3432,-5.9156,0;-3.464,-3.0173,0;.8729,-7.3408,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1815,-6.3897,0;-.466,-5.8551,0;-9.3401,-3.9156,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-8.4764,-5.4169,0;2.9178,-1.0115,0;-6.7503,-2.5273,0;-6.1461,-2.3068,0;-6.6199,-4.9851,0;-7.1118,-4.5707,0;-5.3278,-2.4518,0;-4.835,-2.8633,0;-5.1975,-4.9122,0;-5.8015,-5.1297,0;.5628,-3.8795,0;-7.2795,-3.1614,0;-4.6579,-4.2783,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;1.0398,-8.4463,0;.0887,-8.1377,0;.4099,-8.7676,0;-9.0938,-6.349,0;-9.5925,-5.4822,0;-9.7765,-6.1649,0;-3.2134,-3.45,0;-3.7146,-2.5847,0;.3973,-7.1865,0;1.3485,-7.4952,0;-.433,1.25,0;.433,1.25,0;1.6705,-6.2855,0;3.8376,-5.2154,0;4.5074,-2.8213,0;

Duplicates DB05009

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05009.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05009.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05009.sdf

Formula	C₂₃H₃₀N₆O₆
MW	486.53
InChIKey	FLEVIENZILQUKB-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.34
logP	0.8569
PSA	174.71
MR	124.497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.28976
PM7_Total_Energy_ev	-6117.89822
PM7_Electronic_Energy_ev	-53021.94487
PM7_Dipole_Debye	5.26296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	500.44
PM7_COSMO_Volue_cubic_ang	571.34
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.7275251383209045
OPENEYE_Name	methyl 4-[3-[6-amino-9-[(2~{R},3~{R},4~{S},5~{S})-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]prop-2-ynyl]cyclohexanecarboxylate
SMILES	C(#CCC1CCC(CC1)C(=O)OC)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)C(=O)NCC)O)O
Canonical_SMILES	CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CC[C@@H]1CC[C@H](CC1)C(=O)OC)nc2N
InChI	1/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/f/h25H,24H2
InChI_3D	1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1
AuxInfo	1/1/N:20,21,23,2,22,1,12,13,10,11,3,16,15,4,5,17,18,14,7,6,8,19,9,28,29,24,26,25,27,33,34,30,31,35,32/E:(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;;d5;s5;;;;;s10;s11;s8;s9s10s11;s12s13;s14;s17;s18;;;s2s16;s20;d3s5;d4s6;s4d7;s3s6s19;s7;s8s23;d8;d9;s14s19;s17;s18;s9s21;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s28;s29;s33;s34;/rC:-1.7333,-2.0149,0;-2.5986,-2.5161,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;.512,-5.6468,0;-8.4748,-4.4169,0;-6.3169,-2.7767,0;-6.6192,-4.4851,0;-5.3271,-2.9518,0;-5.6293,-4.6603,0;1.0521,-3.9822,0;-6.9579,-3.5442,0;-4.9783,-3.8945,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;.5642,-8.292,0;-9.3432,-5.9156,0;-3.464,-3.0173,0;.8729,-7.3408,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1815,-6.3897,0;-.466,-5.8551,0;-9.3401,-3.9156,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-8.4764,-5.4169,0;2.9178,-1.0115,0;-6.7503,-2.5273,0;-6.1461,-2.3068,0;-6.6199,-4.9851,0;-7.1118,-4.5707,0;-5.3278,-2.4518,0;-4.835,-2.8633,0;-5.1975,-4.9122,0;-5.8015,-5.1297,0;.5628,-3.8795,0;-7.2795,-3.1614,0;-4.6579,-4.2783,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;1.0398,-8.4463,0;.0887,-8.1377,0;.4099,-8.7676,0;-9.0938,-6.349,0;-9.5925,-5.4822,0;-9.7765,-6.1649,0;-3.2134,-3.45,0;-3.7146,-2.5847,0;.3973,-7.1865,0;1.3485,-7.4952,0;-.433,1.25,0;.433,1.25,0;1.6705,-6.2855,0;3.8376,-5.2154,0;4.5074,-2.8213,0;
Duplicates	DB05009
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05009.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05009.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05009.sdf