CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16189_p0_t1 (12898)

Formula C₁₈H₂₁Cl₂N₆O₂

MW 424.31

InChIKey DEGSGBKTODESHH-VMQUMSMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.5958

PSA 89.27

MR 114.003

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.92729

PM7_Total_Energy_ev -4727.92684

PM7_Electronic_Energy_ev -37823.72483

PM7_Dipole_Debye 22.43734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -4.177

PM7_COSMO_Area_square_ang 407.22

PM7_COSMO_Volue_cubic_ang 467.41

PM7_Electron_Affinity_ev 4.177

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -7.914

PM7_Electronigativity_ev 7.914

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 8.379903130853625

OPENEYE_Name 2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ium-4-ylethyl)-1~{H}-purin-6-one

SMILES c1cc(c(cc1CNc2nc3c(c(=O)[nH]2)n(cn3)CC[NH+]4CCOCC4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)CNc1nc2ncn(c2c(=O)[nH]1)CC[NH+]1CCOCC1

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)/p+1/fC18H21Cl2N6O2/h21,24-25H/q+1

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)/p+1

AuxInfo 1/1/N:1,2,18,17,12,13,14,15,3,16,4,5,6,7,8,9,10,11,27,28,23,19,20,22,24,21,25,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;d8;s8;;;;s12;s13;s5;;s17;d4s9;s9d11;s4s8s17;s10s11;s11s16;s12s13s18;d10;s14s15;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;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;2.946,4.3688,0;3.8668,2.8983,0;3.798,4.9023,0;4.7187,3.4318,0;-1.7319,-3.0149,0;2.1349,.7541,0;2.4439,1.7052,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;2.9847,3.3695,0;0,1,0;4.6887,4.4365,0;-1.722,-7.02,0;-3.4673,-6.0276,0;-.4322,-4.2637,0;-.4247,-5.7631,0;-3.0326,-4.27,0;2.9178,-1.0115,0;2.4572,4.2634,0;2.7578,4.832,0;4.2013,2.5267,0;3.5586,2.5046,0;3.4623,5.2729,0;4.1039,5.2978,0;5.2081,3.5343,0;4.9056,2.968,0;-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;-1.3017,-.2592,0;-2.1667,-1.7655,0;2.4895,3.4382,0;

Duplicates DB16189_p0_t1;DB16189_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t1.sdf

Formula	C₁₈H₂₁Cl₂N₆O₂
MW	424.31
InChIKey	DEGSGBKTODESHH-VMQUMSMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.5958
PSA	89.27
MR	114.003
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.92729
PM7_Total_Energy_ev	-4727.92684
PM7_Electronic_Energy_ev	-37823.72483
PM7_Dipole_Debye	22.43734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-4.177
PM7_COSMO_Area_square_ang	407.22
PM7_COSMO_Volue_cubic_ang	467.41
PM7_Electron_Affinity_ev	4.177
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-7.914
PM7_Electronigativity_ev	7.914
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	8.379903130853625
OPENEYE_Name	2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ium-4-ylethyl)-1~{H}-purin-6-one
SMILES	c1cc(c(cc1CNc2nc3c(c(=O)[nH]2)n(cn3)CC[NH+]4CCOCC4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)CNc1nc2ncn(c2c(=O)[nH]1)CC[NH+]1CCOCC1
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)/p+1/fC18H21Cl2N6O2/h21,24-25H/q+1
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)/p+1
AuxInfo	1/1/N:1,2,18,17,12,13,14,15,3,16,4,5,6,7,8,9,10,11,27,28,23,19,20,22,24,21,25,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;d8;s8;;;;s12;s13;s5;;s17;d4s9;s9d11;s4s8s17;s10s11;s11s16;s12s13s18;d10;s14s15;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;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;2.946,4.3688,0;3.8668,2.8983,0;3.798,4.9023,0;4.7187,3.4318,0;-1.7319,-3.0149,0;2.1349,.7541,0;2.4439,1.7052,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;2.9847,3.3695,0;0,1,0;4.6887,4.4365,0;-1.722,-7.02,0;-3.4673,-6.0276,0;-.4322,-4.2637,0;-.4247,-5.7631,0;-3.0326,-4.27,0;2.9178,-1.0115,0;2.4572,4.2634,0;2.7578,4.832,0;4.2013,2.5267,0;3.5586,2.5046,0;3.4623,5.2729,0;4.1039,5.2978,0;5.2081,3.5343,0;4.9056,2.968,0;-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;-1.3017,-.2592,0;-2.1667,-1.7655,0;2.4895,3.4382,0;
Duplicates	DB16189_p0_t1;DB16189_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16189_p0_t1.sdf