CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16087_p0 (12819)

Formula C₂₈H₃₁F₃N₈O₂

MW 568.61

InChIKey GHKOONMJXNWOIW-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.39

logP 4.9833

PSA 100.44

MR 153.224

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.22178

PM7_Total_Energy_ev -7332.94583

PM7_Electronic_Energy_ev -71606.6178

PM7_Dipole_Debye 6.43626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.162

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 535.54

PM7_COSMO_Volue_cubic_ang 672.83

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.162

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 2.5629237226277373

OPENEYE_Name ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridyl]prop-2-enamide

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(nc4OCC(F)(F)F)N(C)CCN(C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(nc1N(CCN(C)C)C)OCC(F)(F)F

InChI 1/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)/f/h33,35H

InChI_3D 1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)

AuxInfo 1/1/N:18,23,24,22,21,19,1,2,3,4,5,7,26,25,6,8,27,9,10,14,12,13,11,20,15,16,17,28,39,40,41,29,34,30,33,31,36,35,32,37,38/E:(2,3)(29,30,31)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d3;d8s9;d4s9;d6;s6;s5s10;s12;d13;;;d18;s19;;;;;;s25;;s27;s7d17;d14s17;d15s16;s8s11s21;s13s17;s12s20;s15s22s25;s23s24s26;d20;s16s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9815,-1.4688,0;3.2543,-4.8661,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5646,-5.8167,0;2.277,-4.6539,0;3.0028,-1.2636,0;2.8909,-6.5627,0;1.6033,-5.3999,0;2.6421,-2.9607,0;7.5928,-4.9024,0;6.9237,-5.6455,0;5.9455,-5.4375,0;3.0028,2.268,0;4.1798,-7.7198,0;1.5076,-10.6963,0;.2187,-9.5392,0;2.5333,-8.2575,0;1.8652,-9.0016,0;-.0464,-5.9278,0;-.7188,-6.668,0;3.6239,-3.1754,0;2.3316,-2.0048,0;1.9068,-6.3581,0;2.6938,1.3169,0;1.9708,-3.7019,0;5.2764,-6.1807,0;3.2013,-7.5134,0;1.1972,-9.7457,0;5.6366,-4.4865,0;.6261,-5.1876,0;.0214,-7.3404,0;-1.4589,-5.9956,0;-1.3912,-7.4081,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3155,-1.0968,0;3.5894,-4.495,0;4.7814,-2.5273,0;3.7858,.5023,0;8.0819,-5.0063,0;7.4383,-4.4268,0;7.0782,-6.121,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.283,-7.2306,0;4.0765,-8.2091,0;4.669,-7.8231,0;1.9829,-10.5411,0;1.0323,-10.8515,0;1.6628,-11.1716,0;.1155,-10.0285,0;.322,-9.05,0;-.2705,-9.436,0;2.1612,-7.9235,0;2.9053,-8.5915,0;2.2373,-9.3356,0;1.4932,-8.6676,0;-.4164,-5.5916,0;.3237,-6.264,0;1.482,-3.5965,0;5.4309,-6.6562,0;

Duplicates DB16087_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p0.sdf

Formula	C₂₈H₃₁F₃N₈O₂
MW	568.61
InChIKey	GHKOONMJXNWOIW-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.39
logP	4.9833
PSA	100.44
MR	153.224
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.22178
PM7_Total_Energy_ev	-7332.94583
PM7_Electronic_Energy_ev	-71606.6178
PM7_Dipole_Debye	6.43626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.162
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	535.54
PM7_COSMO_Volue_cubic_ang	672.83
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.162
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	2.5629237226277373
OPENEYE_Name	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridyl]prop-2-enamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(nc4OCC(F)(F)F)N(C)CCN(C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(nc1N(CCN(C)C)C)OCC(F)(F)F
InChI	1/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)/f/h33,35H
InChI_3D	1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)
AuxInfo	1/1/N:18,23,24,22,21,19,1,2,3,4,5,7,26,25,6,8,27,9,10,14,12,13,11,20,15,16,17,28,39,40,41,29,34,30,33,31,36,35,32,37,38/E:(2,3)(29,30,31)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d3;d8s9;d4s9;d6;s6;s5s10;s12;d13;;;d18;s19;;;;;;s25;;s27;s7d17;d14s17;d15s16;s8s11s21;s13s17;s12s20;s15s22s25;s23s24s26;d20;s16s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.9815,-1.4688,0;3.2543,-4.8661,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5646,-5.8167,0;2.277,-4.6539,0;3.0028,-1.2636,0;2.8909,-6.5627,0;1.6033,-5.3999,0;2.6421,-2.9607,0;7.5928,-4.9024,0;6.9237,-5.6455,0;5.9455,-5.4375,0;3.0028,2.268,0;4.1798,-7.7198,0;1.5076,-10.6963,0;.2187,-9.5392,0;2.5333,-8.2575,0;1.8652,-9.0016,0;-.0464,-5.9278,0;-.7188,-6.668,0;3.6239,-3.1754,0;2.3316,-2.0048,0;1.9068,-6.3581,0;2.6938,1.3169,0;1.9708,-3.7019,0;5.2764,-6.1807,0;3.2013,-7.5134,0;1.1972,-9.7457,0;5.6366,-4.4865,0;.6261,-5.1876,0;.0214,-7.3404,0;-1.4589,-5.9956,0;-1.3912,-7.4081,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3155,-1.0968,0;3.5894,-4.495,0;4.7814,-2.5273,0;3.7858,.5023,0;8.0819,-5.0063,0;7.4383,-4.4268,0;7.0782,-6.121,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.283,-7.2306,0;4.0765,-8.2091,0;4.669,-7.8231,0;1.9829,-10.5411,0;1.0323,-10.8515,0;1.6628,-11.1716,0;.1155,-10.0285,0;.322,-9.05,0;-.2705,-9.436,0;2.1612,-7.9235,0;2.9053,-8.5915,0;2.2373,-9.3356,0;1.4932,-8.6676,0;-.4164,-5.5916,0;.3237,-6.264,0;1.482,-3.5965,0;5.4309,-6.6562,0;
Duplicates	DB16087_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16087_p0.sdf