CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193271_p0 (2535750)

Formula C₂₆H₃₁F₂N₅O₃

MW 499.56

InChIKey JREKRBYIVGEOTH-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.1371

PSA 71.98

MR 141.488

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.93222

PM7_Total_Energy_ev -6357.80414

PM7_Electronic_Energy_ev -56555.61143

PM7_Dipole_Debye 6.0486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.596

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 500

PM7_COSMO_Volue_cubic_ang 596.91

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 7.596

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -3.965

PM7_Electronigativity_ev 3.965

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 2.164861608372349

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

SMILES c1cc(cc(c1N2CCN(CC2)C)OC)Nc3ncc(cn3)CCc4c(c(cc(c4F)OC)OC)F

Canonical_SMILES COc1cc(ccc1N1CCN(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)/f/h31H

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)

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.8503,.6207,0;4.9835,1.1195,0;4.1138,-.382,0;-4.3266,-2.5163,0;0,1.0051,0;.8674,-.4976,0;;-2.596,-1.5036,0;5.8488,-.3845,0;4.1153,.6232,0;4.9806,-.8909,0;-3.457,-3.01,0;-4.331,-1.5111,0;-2.5916,-2.5088,0;-3.4657,-.9997,0;1.7348,1.0051,0;6.7144,-1.8832,0;7.5795,-.3795,0;7.5856,-2.3844,0;8.4507,-.8807,0;9.3248,-2.3843,0;4.1124,-2.3897,0;-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;6.7156,-.8832,0;8.458,-1.8856,0;2.6023,1.5026,0;4.9792,-1.8909,0;-3.4526,-4.01,0;-5.2006,-1.0174,0;-1.7242,-3.0063,0;-3.47,.0003,0;6.2833,.8707,0;4.9842,1.6195,0;3.6797,-.6301,0;-4.7582,-2.7688,0;-.4337,1.2538,0;.8674,-.9976,0;6.222,-1.7962,0;6.5436,-2.3531,0;7.8999,.0043,0;7.2568,.0025,0;7.264,-2.7673,0;7.9061,-2.7682,0;8.9435,-.9649,0;8.6201,-.4103,0;9.0754,-2.8177,0;9.5741,-1.9509,0;9.7582,-2.6337,0;3.863,-1.9563,0;4.3618,-2.8231,0;3.679,-2.6391,0;-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;

Duplicates CHEMBL5193271_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p0.sdf

Formula	C₂₆H₃₁F₂N₅O₃
MW	499.56
InChIKey	JREKRBYIVGEOTH-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.1371
PSA	71.98
MR	141.488
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.93222
PM7_Total_Energy_ev	-6357.80414
PM7_Electronic_Energy_ev	-56555.61143
PM7_Dipole_Debye	6.0486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.596
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	500
PM7_COSMO_Volue_cubic_ang	596.91
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	7.596
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-3.965
PM7_Electronigativity_ev	3.965
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	2.164861608372349
OPENEYE_Name	5-[2-(2,6-difluoro-3,5-dimethoxy-phenyl)ethyl]-~{N}-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILES	c1cc(cc(c1N2CCN(CC2)C)OC)Nc3ncc(cn3)CCc4c(c(cc(c4F)OC)OC)F
Canonical_SMILES	COc1cc(ccc1N1CCN(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)/f/h31H
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)
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.8503,.6207,0;4.9835,1.1195,0;4.1138,-.382,0;-4.3266,-2.5163,0;0,1.0051,0;.8674,-.4976,0;;-2.596,-1.5036,0;5.8488,-.3845,0;4.1153,.6232,0;4.9806,-.8909,0;-3.457,-3.01,0;-4.331,-1.5111,0;-2.5916,-2.5088,0;-3.4657,-.9997,0;1.7348,1.0051,0;6.7144,-1.8832,0;7.5795,-.3795,0;7.5856,-2.3844,0;8.4507,-.8807,0;9.3248,-2.3843,0;4.1124,-2.3897,0;-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;6.7156,-.8832,0;8.458,-1.8856,0;2.6023,1.5026,0;4.9792,-1.8909,0;-3.4526,-4.01,0;-5.2006,-1.0174,0;-1.7242,-3.0063,0;-3.47,.0003,0;6.2833,.8707,0;4.9842,1.6195,0;3.6797,-.6301,0;-4.7582,-2.7688,0;-.4337,1.2538,0;.8674,-.9976,0;6.222,-1.7962,0;6.5436,-2.3531,0;7.8999,.0043,0;7.2568,.0025,0;7.264,-2.7673,0;7.9061,-2.7682,0;8.9435,-.9649,0;8.6201,-.4103,0;9.0754,-2.8177,0;9.5741,-1.9509,0;9.7582,-2.6337,0;3.863,-1.9563,0;4.3618,-2.8231,0;3.679,-2.6391,0;-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;
Duplicates	CHEMBL5193271_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193271_p0.sdf