CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16074_p7 (12804)

Formula C₂₂H₂₈ClN₆O

MW 427.96

InChIKey UCMNDPDJRSEZPL-GIGCJWQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.7755

PSA 60.51

MR 127.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.75032

PM7_Total_Energy_ev -4752.16295

PM7_Electronic_Energy_ev -44149.42092

PM7_Dipole_Debye 23.40363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.249

PM7_LUMO_Energy_ev -3.918

PM7_COSMO_Area_square_ang 425.82

PM7_COSMO_Volue_cubic_ang 506.52

PM7_Electron_Affinity_ev 3.918

PM7_Ionization_Energy_ev 11.249

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -7.5835

PM7_Electronigativity_ev 7.5835

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 7.844696801254945

OPENEYE_Name 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-9-tetrahydropyran-4-yl-purine

SMILES c1ccc(c(c1)c2nc3c(n2C4CCOCC4)nc(nc3N5CC[NH+](CC5)C)C)Cl

Canonical_SMILES C[NH+]1CCN(CC1)c1nc(C)nc2c1nc(n2C1CCOCC1)c1ccccc1Cl

InChI 1/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3/p+1/fC22H28ClN6O/h27H/q+1

InChI_3D 1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3/p+1

AuxInfo 1/1/N:21,22,1,2,3,4,12,13,16,17,14,15,18,19,11,20,5,7,6,10,9,8,30,25,24,23,28,27,26,29/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s5;;;;;;s14;s15;s12;s13;s12s13;s11;;s6d10;s8d11;d9s11;s8s10s20;s9s14s15;s16s17s22;s18s19;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s28;/rC:4.9179,-1.8834,0;5.4229,-1.0203,0;3.9179,-1.8834,0;4.9229,-.1483,0;3.4178,-1.0114,0;.868,-.5079,0;3.9178,-.1395,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;-.8674,1.4976,0;.8674,1.4976,0;-.8674,2.5027,0;.8674,2.5027,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-1.7333,-2.0149,0;-1.1275,4.3486,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;0,3.0102,0;1.6151,-5.3554,0;3.4203,.728,0;5.1667,-2.3171,0;5.9229,-1.0224,0;3.6673,-2.3161,0;5.1754,.2833,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;-1.0375,1.0274,0;-1.3599,1.584,0;1.3599,1.584,0;1.0375,1.0274,0;-1.3596,2.4149,0;-1.0402,2.9719,0;1.0402,2.9719,0;1.3596,2.4149,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-1.4827,-2.4476,0;-1.9839,-1.5823,0;-2.166,-2.2655,0;-.7451,4.6707,0;-1.5099,4.0265,0;-1.4496,4.731,0;.3221,3.3926,0;

Duplicates DB16074_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p7.sdf

Formula	C₂₂H₂₈ClN₆O
MW	427.96
InChIKey	UCMNDPDJRSEZPL-GIGCJWQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.7755
PSA	60.51
MR	127.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.75032
PM7_Total_Energy_ev	-4752.16295
PM7_Electronic_Energy_ev	-44149.42092
PM7_Dipole_Debye	23.40363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.249
PM7_LUMO_Energy_ev	-3.918
PM7_COSMO_Area_square_ang	425.82
PM7_COSMO_Volue_cubic_ang	506.52
PM7_Electron_Affinity_ev	3.918
PM7_Ionization_Energy_ev	11.249
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-7.5835
PM7_Electronigativity_ev	7.5835
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	7.844696801254945
OPENEYE_Name	8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-4-ium-1-yl)-9-tetrahydropyran-4-yl-purine
SMILES	c1ccc(c(c1)c2nc3c(n2C4CCOCC4)nc(nc3N5CC[NH+](CC5)C)C)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)c1nc(C)nc2c1nc(n2C1CCOCC1)c1ccccc1Cl
InChI	1/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3/p+1/fC22H28ClN6O/h27H/q+1
InChI_3D	1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3/p+1
AuxInfo	1/1/N:21,22,1,2,3,4,12,13,16,17,14,15,18,19,11,20,5,7,6,10,9,8,30,25,24,23,28,27,26,29/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s5;;;;;;s14;s15;s12;s13;s12s13;s11;;s6d10;s8d11;d9s11;s8s10s20;s9s14s15;s16s17s22;s18s19;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s28;/rC:4.9179,-1.8834,0;5.4229,-1.0203,0;3.9179,-1.8834,0;4.9229,-.1483,0;3.4178,-1.0114,0;.868,-.5079,0;3.9178,-.1395,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;2.9852,-4.2764,0;1.3759,-3.6279,0;-.8674,1.4976,0;.8674,1.4976,0;-.8674,2.5027,0;.8674,2.5027,0;2.6095,-5.2087,0;1.0002,-4.5602,0;2.3665,-3.4907,0;-1.7333,-2.0149,0;-1.1275,4.3486,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;0,3.0102,0;1.6151,-5.3554,0;3.4203,.728,0;5.1667,-2.3171,0;5.9229,-1.0224,0;3.6673,-2.3161,0;5.1754,.2833,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;-1.0375,1.0274,0;-1.3599,1.584,0;1.3599,1.584,0;1.0375,1.0274,0;-1.3596,2.4149,0;-1.0402,2.9719,0;1.0402,2.9719,0;1.3596,2.4149,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;2.8075,-3.2551,0;-1.4827,-2.4476,0;-1.9839,-1.5823,0;-2.166,-2.2655,0;-.7451,4.6707,0;-1.5099,4.0265,0;-1.4496,4.731,0;.3221,3.3926,0;
Duplicates	DB16074_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16074_p7.sdf