CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191170_p0 (2533462)

Formula C₂₈H₃₅F₂N₇O₃

MW 555.63

InChIKey MYAWFSOGKJRLPC-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.97

logP 3.7196

PSA 88.11

MR 158.242

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.23009

PM7_Total_Energy_ev -7029.11417

PM7_Electronic_Energy_ev -61195.5709

PM7_Dipole_Debye 5.59627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.833

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 569.29

PM7_COSMO_Volue_cubic_ang 650.97

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 7.833

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 2.6393628070424535

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

SMILES c1cc(ncc1Nc2ncc(cn2)OCc3c(c(cc(c3F)OC)OC)F)N4CCC(CC4)N5CCN(CC5)C

Canonical_SMILES COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1ccc(nc1)N1CCC(CC1)N1CCN(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)/f/h34H

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)

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:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-5.844,3.4594,0;-5.5394,1.7516,0;-6.8335,3.2829,0;-6.5289,1.5751,0;-3.479,3.0002,0;-8.1652,2.1643,0;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;-5.2018,2.6929,0;-7.1808,2.3399,0;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;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;-5.411,3.7095,0;-6.0155,3.9291,0;-5.5379,1.2516,0;-5.0466,1.6667,0;-6.8335,3.7829,0;-7.3257,3.3707,0;-6.9604,1.3226,0;-6.356,1.1059,0;-3.6519,3.4694,0;-8.253,2.6565,0;-8.0774,1.6721,0;-8.6575,2.0765,0;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;

Duplicates CHEMBL5191170_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p0.sdf

Formula	C₂₈H₃₅F₂N₇O₃
MW	555.63
InChIKey	MYAWFSOGKJRLPC-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.97
logP	3.7196
PSA	88.11
MR	158.242
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.23009
PM7_Total_Energy_ev	-7029.11417
PM7_Electronic_Energy_ev	-61195.5709
PM7_Dipole_Debye	5.59627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.833
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	569.29
PM7_COSMO_Volue_cubic_ang	650.97
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	7.833
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	2.6393628070424535
OPENEYE_Name	5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]-~{N}-[6-[4-(4-methylpiperazin-1-yl)-1-piperidyl]-3-pyridyl]pyrimidin-2-amine
SMILES	c1cc(ncc1Nc2ncc(cn2)OCc3c(c(cc(c3F)OC)OC)F)N4CCC(CC4)N5CCN(CC5)C
Canonical_SMILES	COc1cc(OC)c(c(c1F)COc1cnc(nc1)Nc1ccc(nc1)N1CCC(CC1)N1CCN(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)/f/h34H
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)
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:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-5.844,3.4594,0;-5.5394,1.7516,0;-6.8335,3.2829,0;-6.5289,1.5751,0;-3.479,3.0002,0;-8.1652,2.1643,0;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;-5.2018,2.6929,0;-7.1808,2.3399,0;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;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;-5.411,3.7095,0;-6.0155,3.9291,0;-5.5379,1.2516,0;-5.0466,1.6667,0;-6.8335,3.7829,0;-7.3257,3.3707,0;-6.9604,1.3226,0;-6.356,1.1059,0;-3.6519,3.4694,0;-8.253,2.6565,0;-8.0774,1.6721,0;-8.6575,2.0765,0;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;
Duplicates	CHEMBL5191170_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191170_p0.sdf