CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03504 (3787)

Formula C₁₉H₂₄ClN₅O₃

MW 405.88

InChIKey IVPCTHKPOPQMSX-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.0598

PSA 97.31

MR 109.349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.33798

PM7_Total_Energy_ev -4740.11717

PM7_Electronic_Energy_ev -39959.64655

PM7_Dipole_Debye 3.38089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 412.34

PM7_COSMO_Volue_cubic_ang 476.61

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.5298336996554593

OPENEYE_Name 9-butyl-8-[(2-chloro-3,4,5-trimethoxy-phenyl)methyl]purin-6-amine

SMILES c1c(c(c(c(c1OC)OC)OC)Cl)Cc2nc3c(n2CCCC)ncnc3N

Canonical_SMILES CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N

InChI 1/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)

AuxInfo 1/1/N:12,13,14,15,17,18,19,1,16,2,3,5,11,8,4,6,7,10,9,28,24,21,20,22,23,25,26,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d5;s6;s3d7;d4;s4;;;;;;s3s11;s12;s17;s18;d2s9;s2d10;s4d11;s9s11s19;s10;s5s13;s6s14;s7s15;s8;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:4.9179,-1.8834,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;5.9179,-1.8834,0;6.4229,-1.0202,0;5.9229,-.1482,0;4.9178,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;3.0617,-5.6306,0;7.4154,-2.7537,0;7.9267,-.1607,0;5.933,1.5838,0;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;7.4229,-1.0246,0;6.4279,.7149,0;4.4203,.7281,0;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;7.4168,-2.2537,0;7.9154,-2.7552,0;7.414,-3.2537,0;7.4948,.0912,0;8.3586,-.4126,0;8.1786,.2712,0;5.4985,1.3363,0;6.3674,1.8313,0;5.6855,2.0183,0;3.4178,-1.5114,0;3.4178,-.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 DB03504

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03504.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03504.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03504.sdf

Formula	C₁₉H₂₄ClN₅O₃
MW	405.88
InChIKey	IVPCTHKPOPQMSX-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.0598
PSA	97.31
MR	109.349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.33798
PM7_Total_Energy_ev	-4740.11717
PM7_Electronic_Energy_ev	-39959.64655
PM7_Dipole_Debye	3.38089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	412.34
PM7_COSMO_Volue_cubic_ang	476.61
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.5298336996554593
OPENEYE_Name	9-butyl-8-[(2-chloro-3,4,5-trimethoxy-phenyl)methyl]purin-6-amine
SMILES	c1c(c(c(c(c1OC)OC)OC)Cl)Cc2nc3c(n2CCCC)ncnc3N
Canonical_SMILES	CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N
InChI	1/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
AuxInfo	1/1/N:12,13,14,15,17,18,19,1,16,2,3,5,11,8,4,6,7,10,9,28,24,21,20,22,23,25,26,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d5;s6;s3d7;d4;s4;;;;;;s3s11;s12;s17;s18;d2s9;s2d10;s4d11;s9s11s19;s10;s5s13;s6s14;s7s15;s8;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:4.9179,-1.8834,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;5.9179,-1.8834,0;6.4229,-1.0202,0;5.9229,-.1482,0;4.9178,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;3.0617,-5.6306,0;7.4154,-2.7537,0;7.9267,-.1607,0;5.933,1.5838,0;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;7.4229,-1.0246,0;6.4279,.7149,0;4.4203,.7281,0;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;7.4168,-2.2537,0;7.9154,-2.7552,0;7.414,-3.2537,0;7.4948,.0912,0;8.3586,-.4126,0;8.1786,.2712,0;5.4985,1.3363,0;6.3674,1.8313,0;5.6855,2.0183,0;3.4178,-1.5114,0;3.4178,-.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	DB03504
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03504.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03504.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03504.sdf