CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191170_p7 (2533463)

Formula C₂₈H₃₆F₂N₇O₃

MW 556.64

InChIKey MYAWFSOGKJRLPC-KLPUDNDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.97

logP 3.9338

PSA 89.31

MR 159.204

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.5663

PM7_Total_Energy_ev -7036.33026

PM7_Electronic_Energy_ev -61646.99585

PM7_Dipole_Debye 47.11758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 572.23

PM7_COSMO_Volue_cubic_ang 656.24

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 5.549

PM7_Global_Hardness_ev 2.7745

PM7_Global_Softness_ev 0.3604253018561903

PM7_Chemical_Potential_ev -6.6505

PM7_Electronigativity_ev 6.6505

PM7_Back_Donation_Energy_ev -0.693625

PM7_Electrophilicity_ev 7.970652414849522

OPENEYE_Name 5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]-~{N}-[6-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]-3-pyridyl]pyrimidin-2-amine

SMILES c1cc(ncc1Nc2ncc(cn2)OCc3c(c(cc(c3F)OC)OC)F)N4CCC(CC4)N5CC[NH+](CC5)C

Canonical_SMILES COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1ccc(nc1)N1CCC(CC1)N1CC[N@H+](CC1)C)F

InChI 1/C28H35F2N7O3/c1-35-10-12-36(13-11-35)20-6-8-37(9-7-20)25-5-4-19(15-31-25)34-28-32-16-21(17-33-28)40-18-22-26(29)23(38-2)14-24(39-3)27(22)30/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,32,33,34)/p+1/fC28H36F2N7O3/h34-35H/q+1

InChI_3D 1S/C28H35F2N7O3/c1-35-10-12-36(13-11-35)20-6-8-37(9-7-20)25-5-4-19(15-31-25)34-28-32-16-21(17-33-28)40-18-22-26(29)23(38-2)14-24(39-3)27(22)30/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,32,33,34)/p+1

AuxInfo 1/1/N:25,26,27,1,2,16,17,18,19,22,23,20,21,3,4,5,6,28,8,24,11,7,9,10,14,12,13,15,39,40,29,30,31,35,34,33,32,36,37,38/E:(2,3)(6,7)(8,9)(10,11)(12,13)(16,17)(23,24)(26,27)(29,30)(32,33)(38,39)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d4;d3;s3;d5s6;d7s9;s7d10;s2;;;;s16;s17;;;s20;s21;s16s17;;;;s7;s4d14;s5d15;d6s15;s14s18s19;s20s21s24;s22s23s25;s8s15;s9s26;s10s27;s11s28;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;s34;/rC:;-.8675,.4975,0;8.1998,3.0224,0;.8675,1.5027,0;4.3343,.4975,0;3.4648,1.9989,0;6.1947,3.0078,0;.8675,.4975,0;7.6923,3.8841,0;7.7022,2.149,0;4.3329,1.5026,0;6.6923,3.8813,0;6.6971,2.1373,0;-.8675,1.5027,0;2.5995,.495,0;-3.479,2.0002,0;-2.6159,3.5053,0;-2.607,1.5001,0;-1.7439,3.0052,0;-3.4421,5.4091,0;-5.0699,4.8094,0;-3.7895,6.3522,0;-5.4174,5.7525,0;-3.479,3.0002,0;-4.1837,8.1742,0;7.6823,5.6162,0;7.7173,.417,0;5.1947,3.005,0;0,2.0104,0;3.4677,-.0113,0;2.5981,1.5001,0;-1.735,2.0001,0;-4.084,4.6423,0;-4.7789,6.5286,0;1.7328,-.0038,0;8.1873,4.753,0;8.2098,1.2874,0;5.1975,2.005,0;6.1885,4.7451,0;6.2022,1.2684,0;0,-.5,0;-1.3001,.2469,0;8.6998,3.0261,0;1.3012,1.7514,0;4.7684,.2494,0;3.4641,2.4989,0;-3.9715,2.0865,0;-3.649,1.53,0;-2.296,3.8896,0;-2.9392,3.8867,0;-2.928,1.1168,0;-2.2859,1.1168,0;-1.2509,2.9218,0;-1.5752,3.4759,0;-3.1199,5.0267,0;-3.0098,5.6604,0;-5.5619,4.7202,0;-5.067,4.3094,0;-3.2973,6.44,0;-3.7896,6.8522,0;-5.7418,6.133,0;-5.8489,5.5,0;-3.9712,2.9124,0;-3.7135,8.0041,0;-4.6538,8.3443,0;-4.0136,8.6444,0;8.1138,5.8686,0;7.2507,5.3637,0;7.4298,6.0477,0;7.2822,.6633,0;8.1525,.1708,0;7.4711,-.0181,0;4.6947,3.0036,0;5.1933,3.505,0;1.7321,-.5038,0;-5.2134,6.776,0;

Duplicates CHEMBL5191170_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p7.sdf

Formula	C₂₈H₃₆F₂N₇O₃
MW	556.64
InChIKey	MYAWFSOGKJRLPC-KLPUDNDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.97
logP	3.9338
PSA	89.31
MR	159.204
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.5663
PM7_Total_Energy_ev	-7036.33026
PM7_Electronic_Energy_ev	-61646.99585
PM7_Dipole_Debye	47.11758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	572.23
PM7_COSMO_Volue_cubic_ang	656.24
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	5.549
PM7_Global_Hardness_ev	2.7745
PM7_Global_Softness_ev	0.3604253018561903
PM7_Chemical_Potential_ev	-6.6505
PM7_Electronigativity_ev	6.6505
PM7_Back_Donation_Energy_ev	-0.693625
PM7_Electrophilicity_ev	7.970652414849522
OPENEYE_Name	5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]-~{N}-[6-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]-3-pyridyl]pyrimidin-2-amine
SMILES	c1cc(ncc1Nc2ncc(cn2)OCc3c(c(cc(c3F)OC)OC)F)N4CCC(CC4)N5CC[NH+](CC5)C
Canonical_SMILES	COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1ccc(nc1)N1CCC(CC1)N1CC[N@H+](CC1)C)F
InChI	1/C28H35F2N7O3/c1-35-10-12-36(13-11-35)20-6-8-37(9-7-20)25-5-4-19(15-31-25)34-28-32-16-21(17-33-28)40-18-22-26(29)23(38-2)14-24(39-3)27(22)30/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,32,33,34)/p+1/fC28H36F2N7O3/h34-35H/q+1
InChI_3D	1S/C28H35F2N7O3/c1-35-10-12-36(13-11-35)20-6-8-37(9-7-20)25-5-4-19(15-31-25)34-28-32-16-21(17-33-28)40-18-22-26(29)23(38-2)14-24(39-3)27(22)30/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,32,33,34)/p+1
AuxInfo	1/1/N:25,26,27,1,2,16,17,18,19,22,23,20,21,3,4,5,6,28,8,24,11,7,9,10,14,12,13,15,39,40,29,30,31,35,34,33,32,36,37,38/E:(2,3)(6,7)(8,9)(10,11)(12,13)(16,17)(23,24)(26,27)(29,30)(32,33)(38,39)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d4;d3;s3;d5s6;d7s9;s7d10;s2;;;;s16;s17;;;s20;s21;s16s17;;;;s7;s4d14;s5d15;d6s15;s14s18s19;s20s21s24;s22s23s25;s8s15;s9s26;s10s27;s11s28;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;s34;/rC:;-.8675,.4975,0;8.1998,3.0224,0;.8675,1.5027,0;4.3343,.4975,0;3.4648,1.9989,0;6.1947,3.0078,0;.8675,.4975,0;7.6923,3.8841,0;7.7022,2.149,0;4.3329,1.5026,0;6.6923,3.8813,0;6.6971,2.1373,0;-.8675,1.5027,0;2.5995,.495,0;-3.479,2.0002,0;-2.6159,3.5053,0;-2.607,1.5001,0;-1.7439,3.0052,0;-3.4421,5.4091,0;-5.0699,4.8094,0;-3.7895,6.3522,0;-5.4174,5.7525,0;-3.479,3.0002,0;-4.1837,8.1742,0;7.6823,5.6162,0;7.7173,.417,0;5.1947,3.005,0;0,2.0104,0;3.4677,-.0113,0;2.5981,1.5001,0;-1.735,2.0001,0;-4.084,4.6423,0;-4.7789,6.5286,0;1.7328,-.0038,0;8.1873,4.753,0;8.2098,1.2874,0;5.1975,2.005,0;6.1885,4.7451,0;6.2022,1.2684,0;0,-.5,0;-1.3001,.2469,0;8.6998,3.0261,0;1.3012,1.7514,0;4.7684,.2494,0;3.4641,2.4989,0;-3.9715,2.0865,0;-3.649,1.53,0;-2.296,3.8896,0;-2.9392,3.8867,0;-2.928,1.1168,0;-2.2859,1.1168,0;-1.2509,2.9218,0;-1.5752,3.4759,0;-3.1199,5.0267,0;-3.0098,5.6604,0;-5.5619,4.7202,0;-5.067,4.3094,0;-3.2973,6.44,0;-3.7896,6.8522,0;-5.7418,6.133,0;-5.8489,5.5,0;-3.9712,2.9124,0;-3.7135,8.0041,0;-4.6538,8.3443,0;-4.0136,8.6444,0;8.1138,5.8686,0;7.2507,5.3637,0;7.4298,6.0477,0;7.2822,.6633,0;8.1525,.1708,0;7.4711,-.0181,0;4.6947,3.0036,0;5.1933,3.505,0;1.7321,-.5038,0;-5.2134,6.776,0;
Duplicates	CHEMBL5191170_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p7.sdf