CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191556_p7 (2533892)

Formula C₂₅H₃₀FN₆O₂S

MW 497.61

InChIKey GSKWWCQBRBURBB-YTYBNBLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.1096

PSA 103.27

MR 148.703

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.16369

PM7_Total_Energy_ev -5817.55289

PM7_Electronic_Energy_ev -53339.91788

PM7_Dipole_Debye 29.14732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev -3.969

PM7_COSMO_Area_square_ang 496.95

PM7_COSMO_Volue_cubic_ang 583.37

PM7_Electron_Affinity_ev 3.969

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 6.131

PM7_Global_Hardness_ev 3.0655

PM7_Global_Softness_ev 0.326211058554885

PM7_Chemical_Potential_ev -7.0345

PM7_Electronigativity_ev 7.0345

PM7_Back_Donation_Energy_ev -0.766375

PM7_Electrophilicity_ev 8.07114504159191

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

SMILES c1cc(cc(c1N2CC[NH+](CC2)C)F)Nc3nc4ccsc4c(n3)OC5CCN(CC5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(c(c2)F)N2CC[NH+](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)/p+1/fC25H30FN6O2S/h27,30H/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-.0001,-5.7566,0;-1.7349,-5.7514,0;-.0031,-6.7617,0;-1.7379,-6.7565,0;-.6475,3.3888,0;.2515,-8.6083,0;.868,-.4978,0;0,1.0058,0;-.866,-5.2564,0;-1.337,5.2773,0;-.872,-7.2666,0;-.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;.1714,-5.2869,0;.4921,-5.8444,0;-2.2276,-5.8363,0;-1.9036,-5.2808,0;.4894,-6.6753,0;.1684,-7.2313,0;-1.9121,-7.2252,0;-2.2298,-6.6673,0;-.8176,2.9186,0;.6349,-8.2873,0;-.1318,-8.9293,0;.5725,-8.9917,0;-1.2987,-.2519,0;-1.1952,-7.648,0;

Duplicates CHEMBL5191556_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p7.sdf

Formula	C₂₅H₃₀FN₆O₂S
MW	497.61
InChIKey	GSKWWCQBRBURBB-YTYBNBLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.1096
PSA	103.27
MR	148.703
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.16369
PM7_Total_Energy_ev	-5817.55289
PM7_Electronic_Energy_ev	-53339.91788
PM7_Dipole_Debye	29.14732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	-3.969
PM7_COSMO_Area_square_ang	496.95
PM7_COSMO_Volue_cubic_ang	583.37
PM7_Electron_Affinity_ev	3.969
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	6.131
PM7_Global_Hardness_ev	3.0655
PM7_Global_Softness_ev	0.326211058554885
PM7_Chemical_Potential_ev	-7.0345
PM7_Electronigativity_ev	7.0345
PM7_Back_Donation_Energy_ev	-0.766375
PM7_Electrophilicity_ev	8.07114504159191
OPENEYE_Name	1-[4-[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(cc(c1N2CC[NH+](CC2)C)F)Nc3nc4ccsc4c(n3)OC5CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(c(c2)F)N2CC[NH+](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)/p+1/fC25H30FN6O2S/h27,30H/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-.0001,-5.7566,0;-1.7349,-5.7514,0;-.0031,-6.7617,0;-1.7379,-6.7565,0;-.6475,3.3888,0;.2515,-8.6083,0;.868,-.4978,0;0,1.0058,0;-.866,-5.2564,0;-1.337,5.2773,0;-.872,-7.2666,0;-.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;.1714,-5.2869,0;.4921,-5.8444,0;-2.2276,-5.8363,0;-1.9036,-5.2808,0;.4894,-6.6753,0;.1684,-7.2313,0;-1.9121,-7.2252,0;-2.2298,-6.6673,0;-.8176,2.9186,0;.6349,-8.2873,0;-.1318,-8.9293,0;.5725,-8.9917,0;-1.2987,-.2519,0;-1.1952,-7.648,0;
Duplicates	CHEMBL5191556_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191556_p7.sdf