CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07045 (6395)

Formula C₁₇H₁₈Cl₂N₆O₄

MW 441.27

InChIKey VBJKVZXRYLCYGQ-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.5931

PSA 151.57

MR 106.486

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.72282

PM7_Total_Energy_ev -5161.65875

PM7_Electronic_Energy_ev -43360.87036

PM7_Dipole_Debye 2.40976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 384.93

PM7_COSMO_Volue_cubic_ang 467.63

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 2.918218035645099

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1cc(c(cc1CNc2nc3c(n2C4C(C(C(O4)CO)O)O)ncnc3N)Cl)Cl

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(NCc2ccc(c(c2)Cl)Cl)nc2c1ncnc2N

InChI 1/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/f/h21H,20H2

InChI_3D 1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1

AuxInfo 1/1/N:1,2,3,16,17,4,5,7,8,14,6,12,13,10,9,15,11,28,29,22,23,19,18,20,21,27,25,26,24/F:m/rA:47cCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d6;s6;;;s12;s12;s13;s5;s14;d4s9;s4d10;s6d11;s9s11s15;s10;s11s16;s14s15;s12;s13;s17;s7;s8;s1;s2;s3;s4;s12;s13;s14;s15;s16;s16;s17;s17;s22;s22;s23;s25;s26;s27;/rC:3.9189,1.5874,0;4.4151,2.4557,0;5.4229,.7222,0;-.868,-1.5137,0;4.4177,.7207,0;.868,-.5079,0;5.4203,2.4572,0;5.9293,1.5904,0;.868,-1.515,0;;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;3.9177,-.1454,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.4178,-1.0114,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;5.9164,3.3254,0;6.9293,1.592,0;3.4189,1.5867,0;4.1638,2.8879,0;5.6723,.2888,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;4.3508,-.3954,0;3.4847,.1046,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.6678,-1.4444,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB07045

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07045.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07045.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07045.sdf

Formula	C₁₇H₁₈Cl₂N₆O₄
MW	441.27
InChIKey	VBJKVZXRYLCYGQ-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.5931
PSA	151.57
MR	106.486
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.72282
PM7_Total_Energy_ev	-5161.65875
PM7_Electronic_Energy_ev	-43360.87036
PM7_Dipole_Debye	2.40976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	384.93
PM7_COSMO_Volue_cubic_ang	467.63
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	2.918218035645099
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cc(c(cc1CNc2nc3c(n2C4C(C(C(O4)CO)O)O)ncnc3N)Cl)Cl
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(NCc2ccc(c(c2)Cl)Cl)nc2c1ncnc2N
InChI	1/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/f/h21H,20H2
InChI_3D	1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
AuxInfo	1/1/N:1,2,3,16,17,4,5,7,8,14,6,12,13,10,9,15,11,28,29,22,23,19,18,20,21,27,25,26,24/F:m/rA:47cCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d6;s6;;;s12;s12;s13;s5;s14;d4s9;s4d10;s6d11;s9s11s15;s10;s11s16;s14s15;s12;s13;s17;s7;s8;s1;s2;s3;s4;s12;s13;s14;s15;s16;s16;s17;s17;s22;s22;s23;s25;s26;s27;/rC:3.9189,1.5874,0;4.4151,2.4557,0;5.4229,.7222,0;-.868,-1.5137,0;4.4177,.7207,0;.868,-.5079,0;5.4203,2.4572,0;5.9293,1.5904,0;.868,-1.515,0;;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;3.9177,-.1454,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.4178,-1.0114,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;5.9164,3.3254,0;6.9293,1.592,0;3.4189,1.5867,0;4.1638,2.8879,0;5.6723,.2888,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;4.3508,-.3954,0;3.4847,.1046,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.6678,-1.4444,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB07045
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07045.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07045.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07045.sdf