CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12001_p7 (9732)

Formula C₂₇H₃₃F₂N₈

MW 507.61

InChIKey UZWDCWONPYILKI-GKERCGDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 5.0999

PSA 76.2

MR 150.134

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.90818

PM7_Total_Energy_ev -6174.47644

PM7_Electronic_Energy_ev -57518.08277

PM7_Dipole_Debye 38.63693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev -3.92

PM7_COSMO_Area_square_ang 519.35

PM7_COSMO_Volue_cubic_ang 620.28

PM7_Electron_Affinity_ev 3.92

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 6.372

PM7_Global_Hardness_ev 3.186

PM7_Global_Softness_ev 0.31387319522912743

PM7_Chemical_Potential_ev -7.106

PM7_Electronigativity_ev 7.106

PM7_Back_Donation_Energy_ev -0.7965

PM7_Electrophilicity_ev 7.924550533584432

OPENEYE_Name ~{N}-[5-[(4-ethylpiperazin-4-ium-1-yl)methyl]-2-pyridyl]-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-amine

SMILES c1cc(ncc1CN2CC[NH+](CC2)CC)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F

Canonical_SMILES CC[NH+]1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F

InChI 1/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)/p+1/fC27H33F2N8/h33,35H/q+1

InChI_3D 1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)/p+1

AuxInfo 1/1/N:22,23,24,21,26,1,2,19,20,17,18,4,3,5,6,25,27,15,8,7,11,12,10,14,13,9,16,36,37,28,29,30,35,31,34,33,32/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;;s3d9;d4s9;d6;s7s12;s2;;;;;s17;s18;s15;;;;s8;s22;s23s24;s5d14;s6d16;s9d15;d13s16;s10s15s27;s17s18s25;s19s20s26;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;s34;/rC:.8616,4.4981,0;-.0045,3.9982,0;.868,1.5137,0;;-.0016,6.0033,0;-2.6025,1.4984,0;0,1.0058,0;.8674,5.4982,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-1.7306,.9984,0;-.8675,1.5033,0;-.8735,4.5033,0;3.2858,.5022,0;-1.7395,3.0033,0;2.6055,7.4906,0;3.4663,5.9844,0;3.4781,7.9893,0;4.3389,6.4831,0;4.2858,.5023,0;5.296,10.0699,0;3.3119,3.2189,0;2.0518,2.5769,0;1.7356,5.9944,0;4.9517,9.131,0;3.0029,2.2678,0;-.8765,5.5084,0;-2.6113,2.5033,0;2.6938,-.3126,0;-.8676,2.5033,0;2.6938,1.3168,0;2.6038,6.4906,0;4.3491,7.488,0;-1.7395,4.0033,0;.8674,-1.4979,0;-1.7264,-.0016,0;1.2939,4.2469,0;-.0052,3.4982,0;.868,2.0137,0;-.4327,-.2506,0;.0013,6.5033,0;-3.0341,1.2459,0;2.1128,7.405,0;2.4361,7.961,0;3.7856,5.5997,0;3.1425,5.6034,0;3.1576,8.3731,0;3.7997,8.3721,0;4.832,6.5659,0;4.5069,6.0122,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;4.8266,10.242,0;5.7654,9.8977,0;5.4682,10.5393,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;1.4875,6.4285,0;1.9837,5.5603,0;5.4211,8.9589,0;4.4823,9.3032,0;3.4784,2.1133,0;-2.1726,4.2533,0;4.841,7.3981,0;

Duplicates DB12001_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p7.sdf

Formula	C₂₇H₃₃F₂N₈
MW	507.61
InChIKey	UZWDCWONPYILKI-GKERCGDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	5.0999
PSA	76.2
MR	150.134
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.90818
PM7_Total_Energy_ev	-6174.47644
PM7_Electronic_Energy_ev	-57518.08277
PM7_Dipole_Debye	38.63693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	-3.92
PM7_COSMO_Area_square_ang	519.35
PM7_COSMO_Volue_cubic_ang	620.28
PM7_Electron_Affinity_ev	3.92
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	6.372
PM7_Global_Hardness_ev	3.186
PM7_Global_Softness_ev	0.31387319522912743
PM7_Chemical_Potential_ev	-7.106
PM7_Electronigativity_ev	7.106
PM7_Back_Donation_Energy_ev	-0.7965
PM7_Electrophilicity_ev	7.924550533584432
OPENEYE_Name	~{N}-[5-[(4-ethylpiperazin-4-ium-1-yl)methyl]-2-pyridyl]-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-benzimidazol-5-yl)pyrimidin-2-amine
SMILES	c1cc(ncc1CN2CC[NH+](CC2)CC)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F
Canonical_SMILES	CC[NH+]1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
InChI	1/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)/p+1/fC27H33F2N8/h33,35H/q+1
InChI_3D	1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)/p+1
AuxInfo	1/1/N:22,23,24,21,26,1,2,19,20,17,18,4,3,5,6,25,27,15,8,7,11,12,10,14,13,9,16,36,37,28,29,30,35,31,34,33,32/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;;s3d9;d4s9;d6;s7s12;s2;;;;;s17;s18;s15;;;;s8;s22;s23s24;s5d14;s6d16;s9d15;d13s16;s10s15s27;s17s18s25;s19s20s26;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s35;s34;/rC:.8616,4.4981,0;-.0045,3.9982,0;.868,1.5137,0;;-.0016,6.0033,0;-2.6025,1.4984,0;0,1.0058,0;.8674,5.4982,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-1.7306,.9984,0;-.8675,1.5033,0;-.8735,4.5033,0;3.2858,.5022,0;-1.7395,3.0033,0;2.6055,7.4906,0;3.4663,5.9844,0;3.4781,7.9893,0;4.3389,6.4831,0;4.2858,.5023,0;5.296,10.0699,0;3.3119,3.2189,0;2.0518,2.5769,0;1.7356,5.9944,0;4.9517,9.131,0;3.0029,2.2678,0;-.8765,5.5084,0;-2.6113,2.5033,0;2.6938,-.3126,0;-.8676,2.5033,0;2.6938,1.3168,0;2.6038,6.4906,0;4.3491,7.488,0;-1.7395,4.0033,0;.8674,-1.4979,0;-1.7264,-.0016,0;1.2939,4.2469,0;-.0052,3.4982,0;.868,2.0137,0;-.4327,-.2506,0;.0013,6.5033,0;-3.0341,1.2459,0;2.1128,7.405,0;2.4361,7.961,0;3.7856,5.5997,0;3.1425,5.6034,0;3.1576,8.3731,0;3.7997,8.3721,0;4.832,6.5659,0;4.5069,6.0122,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;4.8266,10.242,0;5.7654,9.8977,0;5.4682,10.5393,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4664,3.6944,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;1.4875,6.4285,0;1.9837,5.5603,0;5.4211,8.9589,0;4.4823,9.3032,0;3.4784,2.1133,0;-2.1726,4.2533,0;4.841,7.3981,0;
Duplicates	DB12001_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12001_p7.sdf