CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07203 (6596)

Formula C₁₈H₂₀ClN₅O

MW 357.84

InChIKey OUEGMEMDEAOAEG-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.782

PSA 75.72

MR 99.4574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.63953

PM7_Total_Energy_ev -3972.97533

PM7_Electronic_Energy_ev -31299.257

PM7_Dipole_Debye 4.48651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 363

PM7_COSMO_Volue_cubic_ang 418.83

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 2.869816840498601

OPENEYE_Name ~{N}-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7~{H}-purin-2-amine

SMILES c1cc(cc(c1)Cl)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

Canonical_SMILES Clc1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2

InChI 1/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)/f/h20,22H

InChI_3D 1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)

AuxInfo 1/1/N:12,13,14,1,15,16,3,2,4,18,5,17,8,7,6,9,10,11,25,22,19,23,20,21,24/E:(2,3)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;d5s9;s9d11;d10s11;s5s6;s7s11;s10s18;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s23;/rC:-4.335,-1.5211,0;-3.4661,-2.0161,0;-4.3379,-.5159,0;-2.6029,-.5109,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-3.4719,-.0057,0;.868,-1.515,0;;-.868,-1.5137,0;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-3.4747,.9943,0;-4.767,-1.7729,0;-3.4647,-2.5161,0;-4.7724,-.2684,0;-2.1699,-.261,0;2.9178,-1.0115,0;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;-1.7326,-2.5149,0;

Duplicates DB07203

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07203.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07203.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07203.sdf

Formula	C₁₈H₂₀ClN₅O
MW	357.84
InChIKey	OUEGMEMDEAOAEG-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.782
PSA	75.72
MR	99.4574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.63953
PM7_Total_Energy_ev	-3972.97533
PM7_Electronic_Energy_ev	-31299.257
PM7_Dipole_Debye	4.48651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	363
PM7_COSMO_Volue_cubic_ang	418.83
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	2.869816840498601
OPENEYE_Name	~{N}-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7~{H}-purin-2-amine
SMILES	c1cc(cc(c1)Cl)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
Canonical_SMILES	Clc1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2
InChI	1/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)/f/h20,22H
InChI_3D	1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
AuxInfo	1/1/N:12,13,14,1,15,16,3,2,4,18,5,17,8,7,6,9,10,11,25,22,19,23,20,21,24/E:(2,3)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;d5s9;s9d11;d10s11;s5s6;s7s11;s10s18;s8;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s23;/rC:-4.335,-1.5211,0;-3.4661,-2.0161,0;-4.3379,-.5159,0;-2.6029,-.5109,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-3.4719,-.0057,0;.868,-1.515,0;;-.868,-1.5137,0;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-3.4747,.9943,0;-4.767,-1.7729,0;-3.4647,-2.5161,0;-4.7724,-.2684,0;-2.1699,-.261,0;2.9178,-1.0115,0;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;-1.7326,-2.5149,0;
Duplicates	DB07203
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07203.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07203.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07203.sdf