CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08096 (7643)

Formula C₁₉H₁₅ClF₂N₆

MW 400.82

InChIKey ZWKOUFZHPNIQSH-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

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 3.93

logP 5.411

PSA 67.66

MR 105.405

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.02677

PM7_Total_Energy_ev -4849.4009

PM7_Electronic_Energy_ev -36234.69813

PM7_Dipole_Debye 3.25743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 378.47

PM7_COSMO_Volue_cubic_ang 430.31

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 2.8529843099045826

OPENEYE_Name ~{N}8-(2-chlorophenyl)-~{N}2-(2,6-difluorophenyl)-9-ethyl-purine-2,8-diamine

SMILES c1ccc(c(c1)Nc2nc3cnc(nc3n2CC)Nc4c(cccc4F)F)Cl

Canonical_SMILES CCn1c(Nc2ccccc2Cl)nc2c1nc(nc2)Nc1c(F)cccc1F

InChI 1/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)/f/h24,26H

InChI_3D 1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)

AuxInfo 1/1/N:18,19,2,1,3,7,5,6,4,8,14,12,13,10,9,11,15,16,17,28,26,27,20,25,21,24,22,23/E:(7,8)(12,13)(21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNFFClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;d4;;s5d11;d6s11;d7s10;s9;;;;s18;s8d16;s9d17;d15s16;s15s17s19;s11s16;s10s17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s24;s25;/rC:3.9125,1.5897,0;4.9125,1.5956,0;-4.3424,-.5237,0;3.4125,.7236,0;-4.3352,-1.5238,0;-3.4741,-.0174,0;5.4177,.7266,0;;.868,-.5079,0;3.9177,-.1454,0;-2.6,-1.5161,0;-3.4684,-2.0225,0;-2.5985,-.511,0;4.9229,-.1483,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4437,-3.7284,0;2.1348,-2.7774,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-3.4655,-3.0225,0;-1.7347,-.0072,0;5.4255,-1.0128,0;3.6612,2.022,0;5.1605,2.0298,0;-4.7769,-.2763,0;2.9125,.7228,0;-4.7671,-1.7756,0;-3.4777,.4826,0;5.9177,.7296,0;0,.5,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;2.6103,-2.6229,0;1.6592,-2.9319,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;

Duplicates DB08096

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08096.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08096.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08096.sdf

Formula	C₁₉H₁₅ClF₂N₆
MW	400.82
InChIKey	ZWKOUFZHPNIQSH-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
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	3.93
logP	5.411
PSA	67.66
MR	105.405
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.02677
PM7_Total_Energy_ev	-4849.4009
PM7_Electronic_Energy_ev	-36234.69813
PM7_Dipole_Debye	3.25743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	378.47
PM7_COSMO_Volue_cubic_ang	430.31
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	2.8529843099045826
OPENEYE_Name	~{N}8-(2-chlorophenyl)-~{N}2-(2,6-difluorophenyl)-9-ethyl-purine-2,8-diamine
SMILES	c1ccc(c(c1)Nc2nc3cnc(nc3n2CC)Nc4c(cccc4F)F)Cl
Canonical_SMILES	CCn1c(Nc2ccccc2Cl)nc2c1nc(nc2)Nc1c(F)cccc1F
InChI	1/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)/f/h24,26H
InChI_3D	1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
AuxInfo	1/1/N:18,19,2,1,3,7,5,6,4,8,14,12,13,10,9,11,15,16,17,28,26,27,20,25,21,24,22,23/E:(7,8)(12,13)(21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNFFClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;d4;;s5d11;d6s11;d7s10;s9;;;;s18;s8d16;s9d17;d15s16;s15s17s19;s11s16;s10s17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s24;s25;/rC:3.9125,1.5897,0;4.9125,1.5956,0;-4.3424,-.5237,0;3.4125,.7236,0;-4.3352,-1.5238,0;-3.4741,-.0174,0;5.4177,.7266,0;;.868,-.5079,0;3.9177,-.1454,0;-2.6,-1.5161,0;-3.4684,-2.0225,0;-2.5985,-.511,0;4.9229,-.1483,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4437,-3.7284,0;2.1348,-2.7774,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-3.4655,-3.0225,0;-1.7347,-.0072,0;5.4255,-1.0128,0;3.6612,2.022,0;5.1605,2.0298,0;-4.7769,-.2763,0;2.9125,.7228,0;-4.7671,-1.7756,0;-3.4777,.4826,0;5.9177,.7296,0;0,.5,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;2.6103,-2.6229,0;1.6592,-2.9319,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;
Duplicates	DB08096
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08096.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08096.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08096.sdf