CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07937_p0 (7443)

Formula C₂₂H₂₈F₂N₆O₂

MW 446.5

InChIKey UGZWPZWADDDTRN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.0867

PSA 77.33

MR 121.024

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.69814

PM7_Total_Energy_ev -5717.72568

PM7_Electronic_Energy_ev -47722.60266

PM7_Dipole_Debye 4.50646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 457.51

PM7_COSMO_Volue_cubic_ang 519.12

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.7728130081300812

OPENEYE_Name 2-butoxy-9-[(2,6-difluorophenyl)methyl]-~{N}-(2-morpholinoethyl)purin-6-amine

SMILES c1cc(c(c(c1)F)Cn2cnc3c2nc(nc3NCCN4CCOCC4)OCCCC)F

Canonical_SMILES CCCCOc1nc(NCCN2CCOCC2)c2c(n1)n(cn2)Cc1c(F)cccc1F

InChI 1/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)/f/h25H

InChI_3D 1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)

AuxInfo 1/1/N:16,18,19,1,2,3,21,20,12,13,22,14,15,17,4,5,7,8,6,10,9,11,31,32,28,23,25,24,27,26,29,30/E:(5,6)(9,10)(12,13)(17,18)(23,24)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d3s5;d6;s6;;;;s12;s13;;s5;s16;s18;;s20;s19;d4s6;s9d11;d10s11;s4s9s17;s12s13s20;s10s21;s14s15;s11s22;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:3.0718,-5.6327,0;3.7366,-4.8857,0;2.0879,-5.4266,0;2.4178,-1.0115,0;2.4437,-3.7284,0;.868,-.5079,0;3.4276,-3.9346,0;1.7689,-4.4734,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4627,1.9975,0;-2.5952,3.5,0;-4.3332,2.5001,0;-3.4657,4.0026,0;-1.7277,-6.0149,0;2.1348,-2.7774,0;-1.7291,-5.0149,0;-1.7305,-4.0149,0;-1.7321,2,0;-.866,1.5,0;-1.7319,-3.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.5981,2.5,0;0,1,0;-4.3391,3.5052,0;-1.7333,-2.0149,0;4.0956,-3.1905,0;.7902,-4.2683,0;3.2284,-6.1076,0;4.226,-4.9882,0;1.7556,-5.8001,0;2.9178,-1.0115,0;-3.1405,1.6151,0;-3.7837,1.6141,0;-2.4237,3.9697,0;-2.1029,3.4123,0;-4.5033,2.0299,0;-4.8259,2.585,0;-3.7856,4.3869,0;-3.1436,4.385,0;-2.2277,-6.0156,0;-1.2277,-6.0142,0;-1.727,-6.5149,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;-1.9821,1.567,0;-1.4821,2.433,0;-.616,1.933,0;-1.116,1.067,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;.433,1.25,0;

Duplicates DB07937_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07937_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07937_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07937_p0.sdf

Formula	C₂₂H₂₈F₂N₆O₂
MW	446.5
InChIKey	UGZWPZWADDDTRN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.0867
PSA	77.33
MR	121.024
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.69814
PM7_Total_Energy_ev	-5717.72568
PM7_Electronic_Energy_ev	-47722.60266
PM7_Dipole_Debye	4.50646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	457.51
PM7_COSMO_Volue_cubic_ang	519.12
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.7728130081300812
OPENEYE_Name	2-butoxy-9-[(2,6-difluorophenyl)methyl]-~{N}-(2-morpholinoethyl)purin-6-amine
SMILES	c1cc(c(c(c1)F)Cn2cnc3c2nc(nc3NCCN4CCOCC4)OCCCC)F
Canonical_SMILES	CCCCOc1nc(NCCN2CCOCC2)c2c(n1)n(cn2)Cc1c(F)cccc1F
InChI	1/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)/f/h25H
InChI_3D	1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
AuxInfo	1/1/N:16,18,19,1,2,3,21,20,12,13,22,14,15,17,4,5,7,8,6,10,9,11,31,32,28,23,25,24,27,26,29,30/E:(5,6)(9,10)(12,13)(17,18)(23,24)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d3s5;d6;s6;;;;s12;s13;;s5;s16;s18;;s20;s19;d4s6;s9d11;d10s11;s4s9s17;s12s13s20;s10s21;s14s15;s11s22;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:3.0718,-5.6327,0;3.7366,-4.8857,0;2.0879,-5.4266,0;2.4178,-1.0115,0;2.4437,-3.7284,0;.868,-.5079,0;3.4276,-3.9346,0;1.7689,-4.4734,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4627,1.9975,0;-2.5952,3.5,0;-4.3332,2.5001,0;-3.4657,4.0026,0;-1.7277,-6.0149,0;2.1348,-2.7774,0;-1.7291,-5.0149,0;-1.7305,-4.0149,0;-1.7321,2,0;-.866,1.5,0;-1.7319,-3.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.5981,2.5,0;0,1,0;-4.3391,3.5052,0;-1.7333,-2.0149,0;4.0956,-3.1905,0;.7902,-4.2683,0;3.2284,-6.1076,0;4.226,-4.9882,0;1.7556,-5.8001,0;2.9178,-1.0115,0;-3.1405,1.6151,0;-3.7837,1.6141,0;-2.4237,3.9697,0;-2.1029,3.4123,0;-4.5033,2.0299,0;-4.8259,2.585,0;-3.7856,4.3869,0;-3.1436,4.385,0;-2.2277,-6.0156,0;-1.2277,-6.0142,0;-1.727,-6.5149,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;-1.9821,1.567,0;-1.4821,2.433,0;-.616,1.933,0;-1.116,1.067,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;.433,1.25,0;
Duplicates	DB07937_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07937_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07937_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07937_p0.sdf