CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193271_p7 (2535751)

Formula C₂₆H₃₂F₂N₅O₃

MW 500.57

InChIKey JREKRBYIVGEOTH-HRFMYEMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.57

logP 4.3513

PSA 73.18

MR 142.45

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.16955

PM7_Total_Energy_ev -6365.31101

PM7_Electronic_Energy_ev -56996.51056

PM7_Dipole_Debye 32.02621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.226

PM7_LUMO_Energy_ev -3.616

PM7_COSMO_Area_square_ang 501

PM7_COSMO_Volue_cubic_ang 601.67

PM7_Electron_Affinity_ev 3.616

PM7_Ionization_Energy_ev 10.226

PM7_Energy_Gap_ev 6.61

PM7_Global_Hardness_ev 3.305

PM7_Global_Softness_ev 0.30257186081694404

PM7_Chemical_Potential_ev -6.921

PM7_Electronigativity_ev 6.921

PM7_Back_Donation_Energy_ev -0.82625

PM7_Electrophilicity_ev 7.246632526475038

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

SMILES c1cc(cc(c1N2CC[NH+](CC2)C)OC)Nc3ncc(cn3)CCc4c(c(cc(c4F)OC)OC)F

Canonical_SMILES COc1cc(ccc1N1CC[NH+](CC1)C)Nc1ncc(cn1)CCc1c(F)c(OC)cc(c1F)OC

InChI 1/C26H31F2N5O3/c1-32-9-11-33(12-10-32)20-8-6-18(13-21(20)34-2)31-26-29-15-17(16-30-26)5-7-19-24(27)22(35-3)14-23(36-4)25(19)28/h6,8,13-16H,5,7,9-12H2,1-4H3,(H,29,30,31)/p+1/fC26H32F2N5O3/h31-32H/q+1

InChI_3D 1S/C26H31F2N5O3/c1-32-9-11-33(12-10-32)20-8-6-18(13-21(20)34-2)31-26-29-15-17(16-30-26)5-7-19-24(27)22(35-3)14-23(36-4)25(19)28/h6,8,13-16H,5,7,9-12H2,1-4H3,(H,29,30,31)/p+1

AuxInfo 1/1/N:21,22,23,24,25,2,26,1,19,20,17,18,3,4,5,6,7,10,8,9,11,12,13,14,15,16,35,36,27,28,31,30,29,32,33,34/E:(3,4)(9,10)(11,12)(15,16)(22,23)(24,25)(27,28)(29,30)(35,36)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5s6;;s1;s2d3;s3d9;d4;s4;d8s12;s8d13;;;;s17;s18;;;;;s7;s8s25;s5d16;d6s16;s9s17s18;s19s20s21;s10s16;s11s22;s12s23;s13s24;s14;s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s30;/rC:3.4792,4.0014,0;3.4719,3.0014,0;1.7368,3.009,0;-4.3266,-2.5163,0;0,1.0051,0;.8674,-.4976,0;;-2.596,-1.5036,0;2.6108,4.5077,0;2.6052,2.5026,0;1.7353,4.0141,0;-3.457,-3.01,0;-4.331,-1.5111,0;-2.5916,-2.5088,0;-3.4657,-.9997,0;1.7348,1.0051,0;3.4891,5.999,0;1.7544,6.0116,0;3.4965,7.004,0;1.7617,7.0167,0;3.2826,8.2779,0;-.6447,4.3994,0;-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;2.6181,5.5077,0;2.6328,7.5179,0;2.6023,1.5026,0;.2235,4.8957,0;-3.4526,-4.01,0;-5.2006,-1.0174,0;-1.7242,-3.0063,0;-3.47,.0003,0;3.9136,4.2489,0;3.9039,2.7495,0;1.3035,2.7596,0;-4.7582,-2.7688,0;-.4337,1.2538,0;.8674,-.9976,0;3.6558,5.5276,0;3.9822,6.0818,0;1.2625,6.1016,0;1.5808,5.5427,0;3.988,6.9127,0;3.6727,7.472,0;1.5923,7.4871,0;1.2688,6.9325,0;3.6626,7.953,0;2.9026,8.6029,0;3.6075,8.658,0;-.3966,3.9653,0;-.8928,4.8335,0;-1.0788,4.1513,0;-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;3.0346,1.2513,0;2.3134,7.9026,0;

Duplicates CHEMBL5193271_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p7.sdf

Formula	C₂₆H₃₂F₂N₅O₃
MW	500.57
InChIKey	JREKRBYIVGEOTH-HRFMYEMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.57
logP	4.3513
PSA	73.18
MR	142.45
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.16955
PM7_Total_Energy_ev	-6365.31101
PM7_Electronic_Energy_ev	-56996.51056
PM7_Dipole_Debye	32.02621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.226
PM7_LUMO_Energy_ev	-3.616
PM7_COSMO_Area_square_ang	501
PM7_COSMO_Volue_cubic_ang	601.67
PM7_Electron_Affinity_ev	3.616
PM7_Ionization_Energy_ev	10.226
PM7_Energy_Gap_ev	6.61
PM7_Global_Hardness_ev	3.305
PM7_Global_Softness_ev	0.30257186081694404
PM7_Chemical_Potential_ev	-6.921
PM7_Electronigativity_ev	6.921
PM7_Back_Donation_Energy_ev	-0.82625
PM7_Electrophilicity_ev	7.246632526475038
OPENEYE_Name	5-[2-(2,6-difluoro-3,5-dimethoxy-phenyl)ethyl]-~{N}-[3-methoxy-4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidin-2-amine
SMILES	c1cc(cc(c1N2CC[NH+](CC2)C)OC)Nc3ncc(cn3)CCc4c(c(cc(c4F)OC)OC)F
Canonical_SMILES	COc1cc(ccc1N1CC[NH+](CC1)C)Nc1ncc(cn1)CCc1c(F)c(OC)cc(c1F)OC
InChI	1/C26H31F2N5O3/c1-32-9-11-33(12-10-32)20-8-6-18(13-21(20)34-2)31-26-29-15-17(16-30-26)5-7-19-24(27)22(35-3)14-23(36-4)25(19)28/h6,8,13-16H,5,7,9-12H2,1-4H3,(H,29,30,31)/p+1/fC26H32F2N5O3/h31-32H/q+1
InChI_3D	1S/C26H31F2N5O3/c1-32-9-11-33(12-10-32)20-8-6-18(13-21(20)34-2)31-26-29-15-17(16-30-26)5-7-19-24(27)22(35-3)14-23(36-4)25(19)28/h6,8,13-16H,5,7,9-12H2,1-4H3,(H,29,30,31)/p+1
AuxInfo	1/1/N:21,22,23,24,25,2,26,1,19,20,17,18,3,4,5,6,7,10,8,9,11,12,13,14,15,16,35,36,27,28,31,30,29,32,33,34/E:(3,4)(9,10)(11,12)(15,16)(22,23)(24,25)(27,28)(29,30)(35,36)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5s6;;s1;s2d3;s3d9;d4;s4;d8s12;s8d13;;;;s17;s18;;;;;s7;s8s25;s5d16;d6s16;s9s17s18;s19s20s21;s10s16;s11s22;s12s23;s13s24;s14;s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s30;/rC:3.4792,4.0014,0;3.4719,3.0014,0;1.7368,3.009,0;-4.3266,-2.5163,0;0,1.0051,0;.8674,-.4976,0;;-2.596,-1.5036,0;2.6108,4.5077,0;2.6052,2.5026,0;1.7353,4.0141,0;-3.457,-3.01,0;-4.331,-1.5111,0;-2.5916,-2.5088,0;-3.4657,-.9997,0;1.7348,1.0051,0;3.4891,5.999,0;1.7544,6.0116,0;3.4965,7.004,0;1.7617,7.0167,0;3.2826,8.2779,0;-.6447,4.3994,0;-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;2.6181,5.5077,0;2.6328,7.5179,0;2.6023,1.5026,0;.2235,4.8957,0;-3.4526,-4.01,0;-5.2006,-1.0174,0;-1.7242,-3.0063,0;-3.47,.0003,0;3.9136,4.2489,0;3.9039,2.7495,0;1.3035,2.7596,0;-4.7582,-2.7688,0;-.4337,1.2538,0;.8674,-.9976,0;3.6558,5.5276,0;3.9822,6.0818,0;1.2625,6.1016,0;1.5808,5.5427,0;3.988,6.9127,0;3.6727,7.472,0;1.5923,7.4871,0;1.2688,6.9325,0;3.6626,7.953,0;2.9026,8.6029,0;3.6075,8.658,0;-.3966,3.9653,0;-.8928,4.8335,0;-1.0788,4.1513,0;-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;3.0346,1.2513,0;2.3134,7.9026,0;
Duplicates	CHEMBL5193271_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p7.sdf