CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16189_p0_t0 (12897)

Formula C₁₈H₂₀Cl₂N₆O₂

MW 423.3

InChIKey DEGSGBKTODESHH-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.3816

PSA 88.07

MR 113.04

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.18406

PM7_Total_Energy_ev -4720.6152

PM7_Electronic_Energy_ev -36312.98097

PM7_Dipole_Debye 4.09514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 413.71

PM7_COSMO_Volue_cubic_ang 461.8

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.2907858398192316

OPENEYE_Name 2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholinoethyl)-3~{H}-purin-6-one

SMILES c1cc(c(cc1CNc2nc(=O)c3c([nH]2)ncn3CCN4CCOCC4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)CNc1nc(=O)c2c([nH]1)ncn2CCN1CCOCC1

InChI 1/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)/f/h21,23H

InChI_3D 1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)

AuxInfo 1/1/N:1,2,18,17,12,13,14,15,3,16,4,5,6,7,8,9,10,11,27,28,24,19,22,20,23,21,25,26/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;d8;s8;;;;s12;s13;s5;;s17;d4s9;s10d11;s4s8s17;s9s11;s12s13s18;s11s16;d10;s14s15;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s24;/rC:-.8645,-4.515,0;-.8587,-5.515,0;-2.5996,-4.52,0;2.4178,-1.0115,0;-1.7305,-4.0149,0;-1.7278,-6.0201,0;-2.6027,-5.5251,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.0817,3.3975,0;3.7317,2.8613,0;2.3923,4.3535,0;4.0424,3.8173,0;-1.7319,-3.0149,0;2.1349,.7541,0;2.4439,1.7052,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;2.753,2.6562,0;-1.7333,-2.0149,0;0,1,0;3.3743,4.5682,0;-1.722,-7.0201,0;-3.4673,-6.0276,0;-.4322,-4.2637,0;-.4247,-5.7631,0;-3.0326,-4.27,0;2.9178,-1.0115,0;1.7746,3.0029,0;1.64,3.6318,0;4.2268,2.7912,0;3.7482,2.3616,0;1.8971,4.4221,0;2.3729,4.8531,0;4.3518,4.2101,0;4.4834,3.5817,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;

Duplicates DB16189_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t0.sdf

Formula	C₁₈H₂₀Cl₂N₆O₂
MW	423.3
InChIKey	DEGSGBKTODESHH-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.3816
PSA	88.07
MR	113.04
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.18406
PM7_Total_Energy_ev	-4720.6152
PM7_Electronic_Energy_ev	-36312.98097
PM7_Dipole_Debye	4.09514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	413.71
PM7_COSMO_Volue_cubic_ang	461.8
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.2907858398192316
OPENEYE_Name	2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholinoethyl)-3~{H}-purin-6-one
SMILES	c1cc(c(cc1CNc2nc(=O)c3c([nH]2)ncn3CCN4CCOCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)CNc1nc(=O)c2c([nH]1)ncn2CCN1CCOCC1
InChI	1/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)/f/h21,23H
InChI_3D	1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)
AuxInfo	1/1/N:1,2,18,17,12,13,14,15,3,16,4,5,6,7,8,9,10,11,27,28,24,19,22,20,23,21,25,26/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;d8;s8;;;;s12;s13;s5;;s17;d4s9;s10d11;s4s8s17;s9s11;s12s13s18;s11s16;d10;s14s15;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s24;/rC:-.8645,-4.515,0;-.8587,-5.515,0;-2.5996,-4.52,0;2.4178,-1.0115,0;-1.7305,-4.0149,0;-1.7278,-6.0201,0;-2.6027,-5.5251,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.0817,3.3975,0;3.7317,2.8613,0;2.3923,4.3535,0;4.0424,3.8173,0;-1.7319,-3.0149,0;2.1349,.7541,0;2.4439,1.7052,0;1.8258,-1.8263,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;2.753,2.6562,0;-1.7333,-2.0149,0;0,1,0;3.3743,4.5682,0;-1.722,-7.0201,0;-3.4673,-6.0276,0;-.4322,-4.2637,0;-.4247,-5.7631,0;-3.0326,-4.27,0;2.9178,-1.0115,0;1.7746,3.0029,0;1.64,3.6318,0;4.2268,2.7912,0;3.7482,2.3616,0;1.8971,4.4221,0;2.3729,4.8531,0;4.3518,4.2101,0;4.4834,3.5817,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;
Duplicates	DB16189_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t0.sdf