CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11787_t1 (9498)

Formula C₂₄H₂₉FN₆

MW 420.53

InChIKey XPPBBJCBDOEXDN-FDOZHXTINA-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 5.69

logP 6.1345

PSA 85.41

MR 124.408

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.34024

PM7_Total_Energy_ev -4921.56077

PM7_Electronic_Energy_ev -45669.34453

PM7_Dipole_Debye 4.27547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 422.36

PM7_COSMO_Volue_cubic_ang 532.14

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.551020619877049

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

SMILES c1cc(ccc1c2c([nH]c(n2)C(C)(C)C)c3ccc4c(n3)n(c(n4)N)CC(C)(C)C)F

Canonical_SMILES Fc1ccc(cc1)c1nc([nH]c1c1ccc2c(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/h30H,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;s11s14;s12d14;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;s27;s30;s30;/rC:-3.7424,.5438,0;-2.0452,.904,0;.868,.5079,0;-3.9511,1.5271,0;-2.2539,1.8873,0;;-2.7905,.2372,0;1.736,0,0;-3.2079,2.2038,0;0,-1.0058,0;-1.5143,-1.8829,0;-2.4272,-1.4747,0;1.736,-1.0071,0;-2.5968,-3.0876,0;3.2858,-.5036,0;-2.3957,-5.0931,0;-4.2225,-4.2791,0;-3.7161,-5.5995,0;3.8524,-4.8849,0;2.5924,-4.2428,0;4.4945,-3.6249,0;3.2345,-2.9828,0;-3.3091,-4.6861,0;3.5435,-3.9338,0;2.6938,.311,0;.868,-1.5037,0;-1.6145,-2.8781,0;-3.0965,-2.2195,0;2.6938,-1.3184,0;4.2858,-.5035,0;-3.4155,3.182,0;-4.1136,.2088,0;-1.57,.7486,0;.868,1.0079,0;-4.427,1.6803,0;-1.8812,2.2206,0;-.4337,.2487,0;-2.1922,-4.6364,0;-1.939,-5.2966,0;-2.5992,-5.5498,0;-4.426,-4.7358,0;-4.019,-3.8224,0;-4.6792,-4.0756,0;-3.2594,-5.803,0;-4.1728,-5.396,0;-3.9196,-6.0562,0;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;-1.242,-3.2118,0;4.5358,-.0705,0;4.5358,-.9365,0;

Duplicates DB11787_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t1.sdf

Formula	C₂₄H₂₉FN₆
MW	420.53
InChIKey	XPPBBJCBDOEXDN-FDOZHXTINA-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	5.69
logP	6.1345
PSA	85.41
MR	124.408
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.34024
PM7_Total_Energy_ev	-4921.56077
PM7_Electronic_Energy_ev	-45669.34453
PM7_Dipole_Debye	4.27547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	422.36
PM7_COSMO_Volue_cubic_ang	532.14
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.551020619877049
OPENEYE_Name	5-[2-~{tert}-butyl-4-(4-fluorophenyl)-1~{H}-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine
SMILES	c1cc(ccc1c2c([nH]c(n2)C(C)(C)C)c3ccc4c(n3)n(c(n4)N)CC(C)(C)C)F
Canonical_SMILES	Fc1ccc(cc1)c1nc([nH]c1c1ccc2c(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/h30H,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;s11s14;s12d14;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;s27;s30;s30;/rC:-3.7424,.5438,0;-2.0452,.904,0;.868,.5079,0;-3.9511,1.5271,0;-2.2539,1.8873,0;;-2.7905,.2372,0;1.736,0,0;-3.2079,2.2038,0;0,-1.0058,0;-1.5143,-1.8829,0;-2.4272,-1.4747,0;1.736,-1.0071,0;-2.5968,-3.0876,0;3.2858,-.5036,0;-2.3957,-5.0931,0;-4.2225,-4.2791,0;-3.7161,-5.5995,0;3.8524,-4.8849,0;2.5924,-4.2428,0;4.4945,-3.6249,0;3.2345,-2.9828,0;-3.3091,-4.6861,0;3.5435,-3.9338,0;2.6938,.311,0;.868,-1.5037,0;-1.6145,-2.8781,0;-3.0965,-2.2195,0;2.6938,-1.3184,0;4.2858,-.5035,0;-3.4155,3.182,0;-4.1136,.2088,0;-1.57,.7486,0;.868,1.0079,0;-4.427,1.6803,0;-1.8812,2.2206,0;-.4337,.2487,0;-2.1922,-4.6364,0;-1.939,-5.2966,0;-2.5992,-5.5498,0;-4.426,-4.7358,0;-4.019,-3.8224,0;-4.6792,-4.0756,0;-3.2594,-5.803,0;-4.1728,-5.396,0;-3.9196,-6.0562,0;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;-1.242,-3.2118,0;4.5358,-.0705,0;4.5358,-.9365,0;
Duplicates	DB11787_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11787_t1.sdf