CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194555_p0 (2537170)

Formula C₃₁H₄₀F₂N₆O₃

MW 582.7

InChIKey JPXVQPFDXRYITI-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.12

logP 4.5394

PSA 75.22

MR 170.22

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.95663

PM7_Total_Energy_ev -7279.48728

PM7_Electronic_Energy_ev -70346.4564

PM7_Dipole_Debye 7.23355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.598

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 585.48

PM7_COSMO_Volue_cubic_ang 708.16

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 7.598

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -3.967

PM7_Electronigativity_ev 3.967

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 2.16704613054255

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

SMILES c1cc(cc(c1N2CCN(CC2)C3CCN(CC3)C)OC)Nc4ncc(cn4)CCc5c(c(cc(c5F)OC)OC)F

Canonical_SMILES COc1cc(ccc1N1CCN(CC1)C1CCN(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)/f/h36H

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)

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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.9606,-2.9267,0;9.3317,-3.5241,0;11.3068,-3.8704,0;9.6779,-4.4679,0;7.5795,-.3795,0;6.7144,-1.8832,0;8.4507,-.8807,0;7.5856,-2.3844,0;9.9749,-2.7583,0;11.0115,-5.5846,0;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;10.6672,-4.6458,0;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;10.9584,-2.4267,0;11.4527,-2.8382,0;8.8991,-3.7748,0;9.0101,-3.1413,0;11.7387,-3.6185,0;11.6306,-4.2514,0;9.6772,-4.9679,0;9.1855,-4.5549,0;7.2568,.0025,0;7.8999,.0043,0;6.5436,-2.3531,0;6.222,-1.7962,0;8.6201,-.4103,0;8.9435,-.9649,0;7.9061,-2.7682,0;7.264,-2.7673,0;10.1443,-2.2879,0;11.4809,-5.4125,0;10.5421,-5.7568,0;11.1837,-6.0541,0;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 CHEMBL5194555_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p0.sdf

Formula	C₃₁H₄₀F₂N₆O₃
MW	582.7
InChIKey	JPXVQPFDXRYITI-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.12
logP	4.5394
PSA	75.22
MR	170.22
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.95663
PM7_Total_Energy_ev	-7279.48728
PM7_Electronic_Energy_ev	-70346.4564
PM7_Dipole_Debye	7.23355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.598
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	585.48
PM7_COSMO_Volue_cubic_ang	708.16
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	7.598
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-3.967
PM7_Electronigativity_ev	3.967
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	2.16704613054255
OPENEYE_Name	5-[2-(2,6-difluoro-3,5-dimethoxy-phenyl)ethyl]-~{N}-[3-methoxy-4-[4-(1-methyl-4-piperidyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILES	c1cc(cc(c1N2CCN(CC2)C3CCN(CC3)C)OC)Nc4ncc(cn4)CCc5c(c(cc(c5F)OC)OC)F
Canonical_SMILES	COc1cc(ccc1N1CCN(CC1)C1CCN(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)/f/h36H
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)
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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;10.9606,-2.9267,0;9.3317,-3.5241,0;11.3068,-3.8704,0;9.6779,-4.4679,0;7.5795,-.3795,0;6.7144,-1.8832,0;8.4507,-.8807,0;7.5856,-2.3844,0;9.9749,-2.7583,0;11.0115,-5.5846,0;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;10.6672,-4.6458,0;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;10.9584,-2.4267,0;11.4527,-2.8382,0;8.8991,-3.7748,0;9.0101,-3.1413,0;11.7387,-3.6185,0;11.6306,-4.2514,0;9.6772,-4.9679,0;9.1855,-4.5549,0;7.2568,.0025,0;7.8999,.0043,0;6.5436,-2.3531,0;6.222,-1.7962,0;8.6201,-.4103,0;8.9435,-.9649,0;7.9061,-2.7682,0;7.264,-2.7673,0;10.1443,-2.2879,0;11.4809,-5.4125,0;10.5421,-5.7568,0;11.1837,-6.0541,0;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	CHEMBL5194555_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194555_p0.sdf