CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194555_p7 (2537171)

Formula C₃₁H₄₂F₂N₆O₃

MW 584.71

InChIKey JPXVQPFDXRYITI-QQOSSBGYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.12

logP 4.9678

PSA 77.62

MR 172.145

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.09826

PM7_Total_Energy_ev -7291.60629

PM7_Electronic_Energy_ev -71219.62219

PM7_Dipole_Debye 70.57341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.146

PM7_LUMO_Energy_ev -6.843

PM7_COSMO_Area_square_ang 590.3

PM7_COSMO_Volue_cubic_ang 711.64

PM7_Electron_Affinity_ev 6.843

PM7_Ionization_Energy_ev 11.146

PM7_Energy_Gap_ev 4.303

PM7_Global_Hardness_ev 2.1515

PM7_Global_Softness_ev 0.46479200557750405

PM7_Chemical_Potential_ev -8.9945

PM7_Electronigativity_ev 8.9945

PM7_Back_Donation_Energy_ev -0.537875

PM7_Electrophilicity_ev 18.801076051591913

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

SMILES c1cc(cc(c1N2CC[NH+](CC2)C3CC[NH+](CC3)C)OC)Nc4ncc(cn4)CCc5c(c(cc(c5F)OC)OC)F

Canonical_SMILES COc1cc(ccc1N1CC[NH+](CC1)[C@@H]1CC[N@H+](CC1)C)Nc1ncc(cn1)CCc1c(F)c(OC)cc(c1F)OC

InChI 1/C31H40F2N6O3/c1-37-11-9-23(10-12-37)38-13-15-39(16-14-38)25-8-6-22(17-26(25)40-2)36-31-34-19-21(20-35-31)5-7-24-29(32)27(41-3)18-28(42-4)30(24)33/h6,8,17-20,23H,5,7,9-16H2,1-4H3,(H,34,35,36)/p+2/fC31H42F2N6O3/h36-38H/q+2

InChI_3D 1S/C31H40F2N6O3/c1-37-11-9-23(10-12-37)38-13-15-39(16-14-38)25-8-6-22(17-26(25)40-2)36-31-34-19-21(20-35-31)5-7-24-29(32)27(41-3)18-28(42-4)30(24)33/h6,8,17-20,23H,5,7,9-16H2,1-4H3,(H,34,35,36)/p+2

AuxInfo 1/1/N:26,27,28,29,30,2,31,1,17,18,19,20,23,24,21,22,3,4,5,6,7,10,25,8,9,11,12,13,14,15,16,41,42,32,33,37,36,35,34,38,39,40/E:(3,4)(9,10)(11,12)(13,14)(15,16)(19,20)(27,28)(29,30)(32,33)(34,35)(41,42)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5s6;;s1;s2d3;s3d9;d4;s4;d8s12;s8d13;;;;s17;s18;;;s21;s22;s17s18;;;;;s7;s8s30;s5d16;d6s16;s9s21s22;s23s24s25;s19s20s26;s10s16;s11s27;s12s28;s13s29;s14;s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s37;s35;s36;/rC:4.3278,-.5062,0;3.4654,.0001,0;4.3395,1.4989,0;-4.3266,-2.5163,0;0,1.0051,0;.8674,-.4976,0;;-2.596,-1.5036,0;5.2005,-.0074,0;3.4668,1.0001,0;5.2108,.9977,0;-3.457,-3.01,0;-4.331,-1.5111,0;-2.5916,-2.5088,0;-3.4657,-.9997,0;1.7348,1.0051,0;8.3666,-4.1813,0;9.2494,-2.6877,0;9.232,-4.6928,0;10.1148,-3.1991,0;6.0528,-1.5136,0;6.9311,-.0176,0;6.9196,-2.0225,0;7.7979,-.5265,0;8.3797,-3.1814,0;10.689,-5.8559,0;6.0833,2.4939,0;-4.3165,-4.5138,0;-6.063,-1.5237,0;-.8653,-.5012,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;6.0629,-.5137,0;7.7964,-1.5315,0;10.1105,-4.2043,0;2.6023,1.5026,0;6.079,1.4939,0;-3.4526,-4.01,0;-5.2006,-1.0174,0;-1.7242,-3.0063,0;-3.47,.0003,0;4.3249,-1.0062,0;3.0313,-.2481,0;4.3402,1.9989,0;-4.7582,-2.7688,0;-.4337,1.2538,0;.8674,-.9976,0;7.8753,-4.0885,0;8.1904,-4.6492,0;9.5743,-2.3076,0;8.9312,-2.302,0;8.906,-5.0718,0;9.548,-5.0803,0;10.6066,-3.289,0;10.2896,-2.7307,0;5.5612,-1.4223,0;5.878,-1.9821,0;7.255,.3633,0;6.6118,.3671,0;6.5947,-2.4026,0;7.2367,-2.4091,0;8.29,-.615,0;7.9714,-.0576,0;7.8864,-3.2627,0;10.2171,-6.0212,0;11.1609,-5.6906,0;10.8543,-6.3278,0;5.5833,2.4961,0;6.5833,2.4918,0;6.0855,2.9939,0;-4.5684,-4.0818,0;-4.0646,-4.9457,0;-4.7484,-4.7656,0;-6.3161,-1.0925,0;-6.4942,-1.7769,0;-5.8098,-1.9549,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.4801,-1.4351,0;-1.9813,-.5697,0;2.6037,2.0026,0;8.2892,-1.4473,0;10.6036,-4.1215,0;

Duplicates CHEMBL5194555_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p7.sdf

Formula	C₃₁H₄₂F₂N₆O₃
MW	584.71
InChIKey	JPXVQPFDXRYITI-QQOSSBGYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.12
logP	4.9678
PSA	77.62
MR	172.145
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.09826
PM7_Total_Energy_ev	-7291.60629
PM7_Electronic_Energy_ev	-71219.62219
PM7_Dipole_Debye	70.57341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.146
PM7_LUMO_Energy_ev	-6.843
PM7_COSMO_Area_square_ang	590.3
PM7_COSMO_Volue_cubic_ang	711.64
PM7_Electron_Affinity_ev	6.843
PM7_Ionization_Energy_ev	11.146
PM7_Energy_Gap_ev	4.303
PM7_Global_Hardness_ev	2.1515
PM7_Global_Softness_ev	0.46479200557750405
PM7_Chemical_Potential_ev	-8.9945
PM7_Electronigativity_ev	8.9945
PM7_Back_Donation_Energy_ev	-0.537875
PM7_Electrophilicity_ev	18.801076051591913
OPENEYE_Name	5-[2-(2,6-difluoro-3,5-dimethoxy-phenyl)ethyl]-~{N}-[3-methoxy-4-[4-(1-methylpiperidin-1-ium-4-yl)piperazin-4-ium-1-yl]phenyl]pyrimidin-2-amine
SMILES	c1cc(cc(c1N2CC[NH+](CC2)C3CC[NH+](CC3)C)OC)Nc4ncc(cn4)CCc5c(c(cc(c5F)OC)OC)F
Canonical_SMILES	COc1cc(ccc1N1CC[NH+](CC1)[C@@H]1CC[N@H+](CC1)C)Nc1ncc(cn1)CCc1c(F)c(OC)cc(c1F)OC
InChI	1/C31H40F2N6O3/c1-37-11-9-23(10-12-37)38-13-15-39(16-14-38)25-8-6-22(17-26(25)40-2)36-31-34-19-21(20-35-31)5-7-24-29(32)27(41-3)18-28(42-4)30(24)33/h6,8,17-20,23H,5,7,9-16H2,1-4H3,(H,34,35,36)/p+2/fC31H42F2N6O3/h36-38H/q+2
InChI_3D	1S/C31H40F2N6O3/c1-37-11-9-23(10-12-37)38-13-15-39(16-14-38)25-8-6-22(17-26(25)40-2)36-31-34-19-21(20-35-31)5-7-24-29(32)27(41-3)18-28(42-4)30(24)33/h6,8,17-20,23H,5,7,9-16H2,1-4H3,(H,34,35,36)/p+2
AuxInfo	1/1/N:26,27,28,29,30,2,31,1,17,18,19,20,23,24,21,22,3,4,5,6,7,10,25,8,9,11,12,13,14,15,16,41,42,32,33,37,36,35,34,38,39,40/E:(3,4)(9,10)(11,12)(13,14)(15,16)(19,20)(27,28)(29,30)(32,33)(34,35)(41,42)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5s6;;s1;s2d3;s3d9;d4;s4;d8s12;s8d13;;;;s17;s18;;;s21;s22;s17s18;;;;;s7;s8s30;s5d16;d6s16;s9s21s22;s23s24s25;s19s20s26;s10s16;s11s27;s12s28;s13s29;s14;s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s37;s35;s36;/rC:4.3278,-.5062,0;3.4654,.0001,0;4.3395,1.4989,0;-4.3266,-2.5163,0;0,1.0051,0;.8674,-.4976,0;;-2.596,-1.5036,0;5.2005,-.0074,0;3.4668,1.0001,0;5.2108,.9977,0;-3.457,-3.01,0;-4.331,-1.5111,0;-2.5916,-2.5088,0;-3.4657,-.9997,0;1.7348,1.0051,0;8.3666,-4.1813,0;9.2494,-2.6877,0;9.232,-4.6928,0;10.1148,-3.1991,0;6.0528,-1.5136,0;6.9311,-.0176,0;6.9196,-2.0225,0;7.7979,-.5265,0;8.3797,-3.1814,0;10.689,-5.8559,0;6.0833,2.4939,0;-4.3165,-4.5138,0;-6.063,-1.5237,0;-.8653,-.5012,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;6.0629,-.5137,0;7.7964,-1.5315,0;10.1105,-4.2043,0;2.6023,1.5026,0;6.079,1.4939,0;-3.4526,-4.01,0;-5.2006,-1.0174,0;-1.7242,-3.0063,0;-3.47,.0003,0;4.3249,-1.0062,0;3.0313,-.2481,0;4.3402,1.9989,0;-4.7582,-2.7688,0;-.4337,1.2538,0;.8674,-.9976,0;7.8753,-4.0885,0;8.1904,-4.6492,0;9.5743,-2.3076,0;8.9312,-2.302,0;8.906,-5.0718,0;9.548,-5.0803,0;10.6066,-3.289,0;10.2896,-2.7307,0;5.5612,-1.4223,0;5.878,-1.9821,0;7.255,.3633,0;6.6118,.3671,0;6.5947,-2.4026,0;7.2367,-2.4091,0;8.29,-.615,0;7.9714,-.0576,0;7.8864,-3.2627,0;10.2171,-6.0212,0;11.1609,-5.6906,0;10.8543,-6.3278,0;5.5833,2.4961,0;6.5833,2.4918,0;6.0855,2.9939,0;-4.5684,-4.0818,0;-4.0646,-4.9457,0;-4.7484,-4.7656,0;-6.3161,-1.0925,0;-6.4942,-1.7769,0;-5.8098,-1.9549,0;-.6147,-.9339,0;-1.1159,-.0685,0;-1.4801,-1.4351,0;-1.9813,-.5697,0;2.6037,2.0026,0;8.2892,-1.4473,0;10.6036,-4.1215,0;
Duplicates	CHEMBL5194555_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p7.sdf