CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02359 (2622)

Formula C₁₈H₂₃N₅O₂

MW 341.41

InChIKey PPFZLLAIQRZNJE-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.3978

PSA 88.08

MR 97.8474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.08168

PM7_Total_Energy_ev -4042.08322

PM7_Electronic_Energy_ev -33021.53594

PM7_Dipole_Debye 3.38429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.539

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 363.96

PM7_COSMO_Volue_cubic_ang 418.81

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.539

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.387

PM7_Electronigativity_ev 4.387

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.3176504094412334

OPENEYE_Name 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine

SMILES c1cc(c(cc1OC)Cc2nc3c(n2CCCC)ncnc3N)OC

Canonical_SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1ncnc2N

InChI 1/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)

AuxInfo 1/1/N:12,13,14,16,17,1,2,18,3,15,4,5,7,8,11,6,10,9,23,20,19,21,22,24,25/F:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d3;s2d5;d6;s6;;;;;s5s11;s12;s16;s17;d4s9;s4d10;s6d11;s9s11s18;s10;s7s13;s8s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;/rC:6.4229,-1.0202,0;5.9229,-.1482,0;4.9179,-1.8834,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;5.9179,-1.8834,0;4.9178,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;3.0617,-5.6306,0;5.9129,-3.6154,0;4.9228,1.5926,0;3.4178,-1.0114,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.4154,-2.7508,0;4.4203,.7281,0;6.9229,-1.0224,0;6.1754,.2833,0;4.6673,-2.316,0;-1.3007,-1.7643,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;5.4806,-3.3641,0;6.3452,-3.8666,0;5.6616,-4.0477,0;5.355,1.3414,0;4.4905,1.8439,0;5.174,2.0249,0;3.4178,-.5114,0;3.4178,-1.5114,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB02359

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02359.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02359.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02359.sdf

Formula	C₁₈H₂₃N₅O₂
MW	341.41
InChIKey	PPFZLLAIQRZNJE-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.3978
PSA	88.08
MR	97.8474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.08168
PM7_Total_Energy_ev	-4042.08322
PM7_Electronic_Energy_ev	-33021.53594
PM7_Dipole_Debye	3.38429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.539
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	363.96
PM7_COSMO_Volue_cubic_ang	418.81
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.539
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.387
PM7_Electronigativity_ev	4.387
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.3176504094412334
OPENEYE_Name	9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine
SMILES	c1cc(c(cc1OC)Cc2nc3c(n2CCCC)ncnc3N)OC
Canonical_SMILES	CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1ncnc2N
InChI	1/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
AuxInfo	1/1/N:12,13,14,16,17,1,2,18,3,15,4,5,7,8,11,6,10,9,23,20,19,21,22,24,25/F:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s1d3;s2d5;d6;s6;;;;;s5s11;s12;s16;s17;d4s9;s4d10;s6d11;s9s11s18;s10;s7s13;s8s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;/rC:6.4229,-1.0202,0;5.9229,-.1482,0;4.9179,-1.8834,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;5.9179,-1.8834,0;4.9178,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;3.0617,-5.6306,0;5.9129,-3.6154,0;4.9228,1.5926,0;3.4178,-1.0114,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.4154,-2.7508,0;4.4203,.7281,0;6.9229,-1.0224,0;6.1754,.2833,0;4.6673,-2.316,0;-1.3007,-1.7643,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;5.4806,-3.3641,0;6.3452,-3.8666,0;5.6616,-4.0477,0;5.355,1.3414,0;4.4905,1.8439,0;5.174,2.0249,0;3.4178,-.5114,0;3.4178,-1.5114,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB02359
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02359.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02359.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02359.sdf