CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191556_p0 (2533891)

Formula C₂₅H₂₉FN₆O₂S

MW 496.6

InChIKey GSKWWCQBRBURBB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.8954

PSA 102.07

MR 147.741

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.59129

PM7_Total_Energy_ev -5810.49727

PM7_Electronic_Energy_ev -53116.41879

PM7_Dipole_Debye 2.27539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.848

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 492.43

PM7_COSMO_Volue_cubic_ang 577.69

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 7.848

PM7_Energy_Gap_ev 6.779

PM7_Global_Hardness_ev 3.3895

PM7_Global_Softness_ev 0.2950287653046172

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -0.847375

PM7_Electrophilicity_ev 2.932323683434135

OPENEYE_Name 1-[4-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one

SMILES c1cc(cc(c1N2CCN(CC2)C)F)Nc3nc4ccsc4c(n3)OC5CCN(CC5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(c(c2)F)N2CCN(CC2)C)nc2c1scc2

InChI 1/C25H29FN6O2S/c1-3-22(33)32-9-6-18(7-10-32)34-24-23-20(8-15-35-23)28-25(29-24)27-17-4-5-21(19(26)16-17)31-13-11-30(2)12-14-31/h3-5,8,15-16,18H,1,6-7,9-14H2,2H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C25H29FN6O2S/c1-3-22(33)32-9-6-18(7-10-32)34-24-23-20(8-15-35-23)28-25(29-24)27-17-4-5-21(19(26)16-17)31-13-11-30(2)12-14-31/h3-5,8,15-16,18H,1,6-7,9-14H2,2H3,(H,27,28,29)

AuxInfo 1/1/N:13,25,14,2,1,16,17,3,18,19,22,23,20,21,5,4,8,24,9,6,7,15,10,11,12,34,31,26,27,30,28,29,32,33,35/E:(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2d4;s4d7;d6;s10;;;d13;s14;;;s16;s17;;;s20;s21;s16s17;;s6d12;d11s12;s7s20s21;s15s18s19;s22s23s25;s8s12;d15;s11s24;s9;s5s10;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s31;/rC:-1.7314,-3.0038,0;-1.7285,-2.0038,0;2.6938,-.3125,0;.0067,-2.0039,0;3.2858,.5023,0;1.736,-.0012,0;-.8608,-3.5064,0;-.8639,-1.5013,0;.0126,-3.009,0;1.736,1.0058,0;.868,1.5138,0;;-3.0078,7.3287,0;-2.6649,6.3894,0;-1.6799,6.2167,0;-1.633,3.5586,0;-.0033,4.1536,0;-1.9778,4.5029,0;-.348,5.0979,0;-1.7327,-5.0014,0;.0021,-5.0066,0;-1.7356,-6.0065,0;-.0008,-6.0117,0;-.6475,3.3888,0;-.8727,-7.5166,0;.868,-.4978,0;0,1.0058,0;-.8638,-4.5064,0;-1.337,5.2773,0;-.8697,-6.5166,0;-.8653,-.5013,0;-1.0378,6.9833,0;.868,2.5138,0;.8786,-3.509,0;2.6938,1.3169,0;-2.1647,-3.2532,0;-2.1615,-1.7538,0;2.8483,-.788,0;.4389,-1.7526,0;3.7858,.5023,0;-3.5003,7.4151,0;-2.6868,7.712,0;-2.9859,6.006,0;-1.6316,3.0586,0;-2.1253,3.4709,0;.4298,4.4036,0;.3178,3.7703,0;-2.41,4.2516,0;-2.301,4.8843,0;-.3465,5.5979,0;.1445,5.1842,0;-1.9014,-4.5308,0;-2.2254,-5.0863,0;.4944,-5.0944,0;.1737,-4.5369,0;-2.2276,-5.9173,0;-1.9098,-6.4752,0;.1706,-6.4813,0;.4917,-5.9253,0;-.8176,2.9186,0;-1.3727,-7.5151,0;-.3727,-7.5181,0;-.8742,-8.0166,0;-1.2987,-.2519,0;

Duplicates CHEMBL5191556_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p0.sdf

Formula	C₂₅H₂₉FN₆O₂S
MW	496.6
InChIKey	GSKWWCQBRBURBB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.8954
PSA	102.07
MR	147.741
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.59129
PM7_Total_Energy_ev	-5810.49727
PM7_Electronic_Energy_ev	-53116.41879
PM7_Dipole_Debye	2.27539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.848
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	492.43
PM7_COSMO_Volue_cubic_ang	577.69
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	7.848
PM7_Energy_Gap_ev	6.779
PM7_Global_Hardness_ev	3.3895
PM7_Global_Softness_ev	0.2950287653046172
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-0.847375
PM7_Electrophilicity_ev	2.932323683434135
OPENEYE_Name	1-[4-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(cc(c1N2CCN(CC2)C)F)Nc3nc4ccsc4c(n3)OC5CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(c(c2)F)N2CCN(CC2)C)nc2c1scc2
InChI	1/C25H29FN6O2S/c1-3-22(33)32-9-6-18(7-10-32)34-24-23-20(8-15-35-23)28-25(29-24)27-17-4-5-21(19(26)16-17)31-13-11-30(2)12-14-31/h3-5,8,15-16,18H,1,6-7,9-14H2,2H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C25H29FN6O2S/c1-3-22(33)32-9-6-18(7-10-32)34-24-23-20(8-15-35-23)28-25(29-24)27-17-4-5-21(19(26)16-17)31-13-11-30(2)12-14-31/h3-5,8,15-16,18H,1,6-7,9-14H2,2H3,(H,27,28,29)
AuxInfo	1/1/N:13,25,14,2,1,16,17,3,18,19,22,23,20,21,5,4,8,24,9,6,7,15,10,11,12,34,31,26,27,30,28,29,32,33,35/E:(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2d4;s4d7;d6;s10;;;d13;s14;;;s16;s17;;;s20;s21;s16s17;;s6d12;d11s12;s7s20s21;s15s18s19;s22s23s25;s8s12;d15;s11s24;s9;s5s10;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s31;/rC:-1.7314,-3.0038,0;-1.7285,-2.0038,0;2.6938,-.3125,0;.0067,-2.0039,0;3.2858,.5023,0;1.736,-.0012,0;-.8608,-3.5064,0;-.8639,-1.5013,0;.0126,-3.009,0;1.736,1.0058,0;.868,1.5138,0;;-3.0078,7.3287,0;-2.6649,6.3894,0;-1.6799,6.2167,0;-1.633,3.5586,0;-.0033,4.1536,0;-1.9778,4.5029,0;-.348,5.0979,0;-1.7327,-5.0014,0;.0021,-5.0066,0;-1.7356,-6.0065,0;-.0008,-6.0117,0;-.6475,3.3888,0;-.8727,-7.5166,0;.868,-.4978,0;0,1.0058,0;-.8638,-4.5064,0;-1.337,5.2773,0;-.8697,-6.5166,0;-.8653,-.5013,0;-1.0378,6.9833,0;.868,2.5138,0;.8786,-3.509,0;2.6938,1.3169,0;-2.1647,-3.2532,0;-2.1615,-1.7538,0;2.8483,-.788,0;.4389,-1.7526,0;3.7858,.5023,0;-3.5003,7.4151,0;-2.6868,7.712,0;-2.9859,6.006,0;-1.6316,3.0586,0;-2.1253,3.4709,0;.4298,4.4036,0;.3178,3.7703,0;-2.41,4.2516,0;-2.301,4.8843,0;-.3465,5.5979,0;.1445,5.1842,0;-1.9014,-4.5308,0;-2.2254,-5.0863,0;.4944,-5.0944,0;.1737,-4.5369,0;-2.2276,-5.9173,0;-1.9098,-6.4752,0;.1706,-6.4813,0;.4917,-5.9253,0;-.8176,2.9186,0;-1.3727,-7.5151,0;-.3727,-7.5181,0;-.8742,-8.0166,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5191556_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p0.sdf