CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11787_t0 (9497)

Formula C₂₄H₂₉FN₆

MW 420.53

InChIKey XPPBBJCBDOEXDN-QBBGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.03

logP 6.1345

PSA 85.41

MR 124.408

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.91385

PM7_Total_Energy_ev -4921.63269

PM7_Electronic_Energy_ev -45858.04067

PM7_Dipole_Debye 4.79881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 414.38

PM7_COSMO_Volue_cubic_ang 526.1

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.3421765847347995

OPENEYE_Name 5-[2-~{tert}-butyl-5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine

SMILES c1cc(ccc1c2c(nc([nH]2)C(C)(C)C)c3ccc4c(n3)n(c(n4)N)CC(C)(C)C)F

Canonical_SMILES Fc1ccc(cc1)c1[nH]c(nc1c1ccc2c(n1)n(CC(C)(C)C)c(n2)N)C(C)(C)C

InChI 1/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)/f/h29H,26H2

InChI_3D 1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)

AuxInfo 1/1/N:19,20,21,16,17,18,1,2,4,5,6,3,22,7,9,10,8,12,11,13,14,15,24,23,31,30,26,25,28,27,29/E:(1,2,3)(4,5,6)(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;s10;s7d11;d8;;;;;;;;;;s14s16s17s18;s19s20s21s22;s8d15;d10s13;s11d14;s12s14;s13s15s22;s15;s9;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;s30;s30;/rC:-1.398,1.2759,0;-3.0952,.9157,0;.868,.5079,0;-1.6067,2.2592,0;-3.3039,1.899,0;;-2.1433,.6091,0;1.736,0,0;-2.5607,2.5757,0;0,-1.0058,0;-.8653,-1.507,0;-1.78,-1.1028,0;1.736,-1.0071,0;-1.9492,-2.7135,0;3.2858,-.5036,0;-3.0642,-5.2273,0;-1.7446,-4.7187,0;-3.5728,-3.9077,0;3.8524,-4.8849,0;2.5924,-4.2428,0;4.4945,-3.6249,0;3.2345,-2.9828,0;-2.6587,-4.3132,0;3.5435,-3.9338,0;2.6938,.311,0;.868,-1.5037,0;-.9699,-2.5029,0;-2.4518,-1.8438,0;2.6938,-1.3184,0;4.2858,-.5035,0;-2.7683,3.5539,0;-.9227,1.1205,0;-3.4664,.5807,0;.868,1.0079,0;-1.234,2.5925,0;-3.7798,2.0522,0;-.4337,.2487,0;-2.6071,-5.43,0;-3.5212,-5.0246,0;-3.2669,-5.6844,0;-1.5419,-4.2616,0;-1.2875,-4.9214,0;-1.9473,-5.1757,0;-3.7756,-4.3648,0;-3.3701,-3.4507,0;-4.0299,-3.705,0;4.328,-4.7304,0;3.3769,-5.0394,0;4.0069,-5.3605,0;2.7469,-4.7184,0;2.4379,-3.7673,0;2.1169,-4.3973,0;4.3401,-3.1493,0;4.649,-4.1004,0;4.9701,-3.4704,0;2.759,-3.1373,0;3.71,-2.8283,0;-2.949,-1.7909,0;4.5358,-.0705,0;4.5358,-.9365,0;

Duplicates DB11787_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t0.sdf

Formula	C₂₄H₂₉FN₆
MW	420.53
InChIKey	XPPBBJCBDOEXDN-QBBGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.03
logP	6.1345
PSA	85.41
MR	124.408
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.91385
PM7_Total_Energy_ev	-4921.63269
PM7_Electronic_Energy_ev	-45858.04067
PM7_Dipole_Debye	4.79881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	414.38
PM7_COSMO_Volue_cubic_ang	526.1
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.3421765847347995
OPENEYE_Name	5-[2-~{tert}-butyl-5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine
SMILES	c1cc(ccc1c2c(nc([nH]2)C(C)(C)C)c3ccc4c(n3)n(c(n4)N)CC(C)(C)C)F
Canonical_SMILES	Fc1ccc(cc1)c1[nH]c(nc1c1ccc2c(n1)n(CC(C)(C)C)c(n2)N)C(C)(C)C
InChI	1/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)/f/h29H,26H2
InChI_3D	1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
AuxInfo	1/1/N:19,20,21,16,17,18,1,2,4,5,6,3,22,7,9,10,8,12,11,13,14,15,24,23,31,30,26,25,28,27,29/E:(1,2,3)(4,5,6)(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;s4d5;s6;s10;s7d11;d8;;;;;;;;;;s14s16s17s18;s19s20s21s22;s8d15;d10s13;s11d14;s12s14;s13s15s22;s15;s9;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;s30;s30;/rC:-1.398,1.2759,0;-3.0952,.9157,0;.868,.5079,0;-1.6067,2.2592,0;-3.3039,1.899,0;;-2.1433,.6091,0;1.736,0,0;-2.5607,2.5757,0;0,-1.0058,0;-.8653,-1.507,0;-1.78,-1.1028,0;1.736,-1.0071,0;-1.9492,-2.7135,0;3.2858,-.5036,0;-3.0642,-5.2273,0;-1.7446,-4.7187,0;-3.5728,-3.9077,0;3.8524,-4.8849,0;2.5924,-4.2428,0;4.4945,-3.6249,0;3.2345,-2.9828,0;-2.6587,-4.3132,0;3.5435,-3.9338,0;2.6938,.311,0;.868,-1.5037,0;-.9699,-2.5029,0;-2.4518,-1.8438,0;2.6938,-1.3184,0;4.2858,-.5035,0;-2.7683,3.5539,0;-.9227,1.1205,0;-3.4664,.5807,0;.868,1.0079,0;-1.234,2.5925,0;-3.7798,2.0522,0;-.4337,.2487,0;-2.6071,-5.43,0;-3.5212,-5.0246,0;-3.2669,-5.6844,0;-1.5419,-4.2616,0;-1.2875,-4.9214,0;-1.9473,-5.1757,0;-3.7756,-4.3648,0;-3.3701,-3.4507,0;-4.0299,-3.705,0;4.328,-4.7304,0;3.3769,-5.0394,0;4.0069,-5.3605,0;2.7469,-4.7184,0;2.4379,-3.7673,0;2.1169,-4.3973,0;4.3401,-3.1493,0;4.649,-4.1004,0;4.9701,-3.4704,0;2.759,-3.1373,0;3.71,-2.8283,0;-2.949,-1.7909,0;4.5358,-.0705,0;4.5358,-.9365,0;
Duplicates	DB11787_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t0.sdf