CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04868 (5218)

Formula C₂₈H₂₂F₃N₇O

MW 529.53

InChIKey HHZIURLSWUIHRB-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.77

logP 6.5018

PSA 97.62

MR 141.077

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.68986

PM7_Total_Energy_ev -6731.07841

PM7_Electronic_Energy_ev -60679.17879

PM7_Dipole_Debye 8.4962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 481.09

PM7_COSMO_Volue_cubic_ang 602.15

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.4933635628316293

OPENEYE_Name 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzamide

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F

Canonical_SMILES Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2cccnc2)C)cc(c1)C(F)(F)F

InChI 1/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/f/h35,37H

InChI_3D 1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)

AuxInfo 1/1/N:26,27,1,2,4,3,5,10,11,6,8,7,9,12,13,14,17,23,16,15,18,21,19,22,20,25,24,28,37,38,39,29,30,31,35,32,34,33,36/E:(29,30,31)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s1;d5;;;;s2d12;s3d6;s4;d7s8;s7d9;s6d17;d8s9;s5s15;d13;;s16;s17;s23;s18;d10s12;s11d24;d14s23;d22s24;s13s14s19;s20s24;s21s25;d25;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s27;s27;s34;s35;/rC:-.8675,.4975,0;;5.1945,-4.024,0;4.3277,-4.5228,0;2.5982,.4974,0;4.3334,-2.5177,0;8.6922,-.039,0;6.9571,-.029,0;7.8159,-1.5366,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;10.4694,-1.1417,0;9.6557,-2.542,0;.8675,.4975,0;5.2017,-3.024,0;3.4594,-4.0164,0;7.8305,.4685,0;8.6893,-1.039,0;3.4578,-3.0113,0;6.9453,-1.0341,0;1.7328,-.0038,0;11.1385,-1.8849,0;2.5983,-1.5076,0;6.0706,-2.5291,0;2.5927,-4.5152,0;12.1331,-1.7819,0;7.8377,1.4685,0;0,2.0104,0;3.4722,-1.0114,0;10.6353,-2.7507,0;1.7286,-1.0037,0;9.5531,-1.5428,0;2.594,-2.5075,0;6.0764,-1.5291,0;6.9337,-3.0341,0;8.8377,1.4613,0;6.8378,1.4757,0;7.845,2.4685,0;-1.3001,.2469,0;0,-.5,0;5.6264,-4.2759,0;4.3263,-5.0228,0;2.5982,.9974,0;4.337,-2.0177,0;9.1266,.2085,0;6.5263,.2247,0;7.8144,-2.0366,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;10.5749,-.6529,0;9.2836,-2.876,0;2.8421,-4.9486,0;2.3433,-4.0819,0;2.1593,-4.7646,0;12.0816,-1.2845,0;12.1847,-2.2792,0;12.6305,-1.7303,0;2.1599,-2.7557,0;5.6449,-1.2766,0;

Duplicates DB04868

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04868.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04868.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04868.sdf

Formula	C₂₈H₂₂F₃N₇O
MW	529.53
InChIKey	HHZIURLSWUIHRB-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.77
logP	6.5018
PSA	97.62
MR	141.077
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.68986
PM7_Total_Energy_ev	-6731.07841
PM7_Electronic_Energy_ev	-60679.17879
PM7_Dipole_Debye	8.4962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	481.09
PM7_COSMO_Volue_cubic_ang	602.15
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.4933635628316293
OPENEYE_Name	4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzamide
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
Canonical_SMILES	Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2cccnc2)C)cc(c1)C(F)(F)F
InChI	1/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/f/h35,37H
InChI_3D	1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
AuxInfo	1/1/N:26,27,1,2,4,3,5,10,11,6,8,7,9,12,13,14,17,23,16,15,18,21,19,22,20,25,24,28,37,38,39,29,30,31,35,32,34,33,36/E:(29,30,31)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s1;d5;;;;s2d12;s3d6;s4;d7s8;s7d9;s6d17;d8s9;s5s15;d13;;s16;s17;s23;s18;d10s12;s11d24;d14s23;d22s24;s13s14s19;s20s24;s21s25;d25;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s27;s27;s34;s35;/rC:-.8675,.4975,0;;5.1945,-4.024,0;4.3277,-4.5228,0;2.5982,.4974,0;4.3334,-2.5177,0;8.6922,-.039,0;6.9571,-.029,0;7.8159,-1.5366,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;10.4694,-1.1417,0;9.6557,-2.542,0;.8675,.4975,0;5.2017,-3.024,0;3.4594,-4.0164,0;7.8305,.4685,0;8.6893,-1.039,0;3.4578,-3.0113,0;6.9453,-1.0341,0;1.7328,-.0038,0;11.1385,-1.8849,0;2.5983,-1.5076,0;6.0706,-2.5291,0;2.5927,-4.5152,0;12.1331,-1.7819,0;7.8377,1.4685,0;0,2.0104,0;3.4722,-1.0114,0;10.6353,-2.7507,0;1.7286,-1.0037,0;9.5531,-1.5428,0;2.594,-2.5075,0;6.0764,-1.5291,0;6.9337,-3.0341,0;8.8377,1.4613,0;6.8378,1.4757,0;7.845,2.4685,0;-1.3001,.2469,0;0,-.5,0;5.6264,-4.2759,0;4.3263,-5.0228,0;2.5982,.9974,0;4.337,-2.0177,0;9.1266,.2085,0;6.5263,.2247,0;7.8144,-2.0366,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;10.5749,-.6529,0;9.2836,-2.876,0;2.8421,-4.9486,0;2.3433,-4.0819,0;2.1593,-4.7646,0;12.0816,-1.2845,0;12.1847,-2.2792,0;12.6305,-1.7303,0;2.1599,-2.7557,0;5.6449,-1.2766,0;
Duplicates	DB04868
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04868.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04868.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04868.sdf