CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185436_p0 (2527221)

Formula C₂₅H₂₈FN₇OS

MW 493.6

InChIKey SEMOOTBVBYYUDX-PYLRNDMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 4.2629

PSA 127.65

MR 144.337

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.32053

PM7_Total_Energy_ev -5688.0518

PM7_Electronic_Energy_ev -56181.65165

PM7_Dipole_Debye 4.49327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 435.24

PM7_COSMO_Volue_cubic_ang 574.53

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 3.065542727767942

OPENEYE_Name (1~{S},2~{S},3~{R},4~{R})-3-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

SMILES c1csc2c1nc(nc2NC3C4C=CC(C4)C3C(=O)N)Nc5cc(cc(c5)F)N6CCN(CC6)C

Canonical_SMILES CN1CCN(CC1)c1cc(cc(c1)F)Nc1nc(N[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N)C3)c2c(n1)ccs2

InChI 1/C25H28FN7OS/c1-32-5-7-33(8-6-32)18-12-16(26)11-17(13-18)28-25-29-19-4-9-35-22(19)24(31-25)30-21-15-3-2-14(10-15)20(21)23(27)34/h2-4,9,11-15,20-21H,5-8,10H2,1H3,(H2,27,34)(H2,28,29,30,31)/f/h28,30H,27H2

InChI_3D 1S/C25H28FN7OS/c1-32-5-7-33(8-6-32)18-12-16(26)11-17(13-18)28-25-29-19-4-9-35-22(19)24(31-25)30-21-15-3-2-14(10-15)20(21)23(27)34/h2-4,9,11-15,20-21H,5-8,10H2,1H3,(H2,27,34)(H2,28,29,30,31)/t14-,15+,20+,21-/m1/s1

AuxInfo 1/1/N:25,13,14,1,19,20,17,18,5,16,4,3,2,21,22,9,8,7,6,23,24,10,15,11,12,34,30,31,26,32,27,29,28,33,35/E:(5,6)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2s3;s2d4;d3s4;d6;s10;;;d13;;;;;s17;s18;s13s16;s14s16;s15s21;s22s23;;s6d12;d11s12;s7s17s18;s19s20s25;s15;s8s12;s11s24;d15;s9;s5s10;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s30;s30;s31;s32;/rC:2.6938,-.3125,0;-2.5981,-.5025,0;-3.47,.9977,0;-1.735,1.0027,0;3.2858,.5023,0;1.736,-.0012,0;-3.467,-.0075,0;-1.732,-.0025,0;-2.6039,1.5079,0;1.736,1.0058,0;.868,1.5138,0;;-1.3355,6.0495,0;-1.9914,5.271,0;1.5197,5.7996,0;-1.3148,5.3798,0;-4.3238,-1.5113,0;-5.1977,-.0127,0;-5.192,-2.0176,0;-6.0659,-.519,0;-.3503,5.8783,0;-1.6508,4.3116,0;.0083,4.9173,0;-.6475,4.1388,0;-6.9312,-2.0277,0;.868,-.4978,0;0,1.0058,0;-4.3309,-.5113,0;-6.0674,-1.5239,0;2.3881,5.3037,0;-.8653,-.5013,0;.868,3.2638,0;1.5149,6.7996,0;-2.6068,2.5079,0;2.6938,1.3169,0;2.8483,-.788,0;-2.5967,-1.0025,0;-3.9044,1.2451,0;-1.3019,1.2527,0;3.7858,.5023,0;-1.5066,6.5193,0;-2.4834,5.3602,0;-1.8143,5.4019,0;-1.4222,5.8682,0;-3.8319,-1.4214,0;-4.1503,-1.9802,0;-5.5204,.3693,0;-4.8773,.3712,0;-4.8682,-2.3986,0;-5.5103,-2.4032,0;-6.5583,-.6061,0;-6.2381,-.0496,0;-.0309,6.263,0;-1.9729,3.9292,0;.3303,4.5348,0;-.8176,3.6686,0;-6.6793,-2.4596,0;-7.1831,-1.5958,0;-7.3631,-2.2796,0;2.8199,5.5558,0;2.3905,4.8038,0;-.8646,-1.0013,0;1.301,3.5138,0;

Duplicates CHEMBL5185436_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185436_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185436_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185436_p0.sdf

Formula	C₂₅H₂₈FN₇OS
MW	493.6
InChIKey	SEMOOTBVBYYUDX-PYLRNDMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	4.2629
PSA	127.65
MR	144.337
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.32053
PM7_Total_Energy_ev	-5688.0518
PM7_Electronic_Energy_ev	-56181.65165
PM7_Dipole_Debye	4.49327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	435.24
PM7_COSMO_Volue_cubic_ang	574.53
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	3.065542727767942
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{R})-3-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES	c1csc2c1nc(nc2NC3C4C=CC(C4)C3C(=O)N)Nc5cc(cc(c5)F)N6CCN(CC6)C
Canonical_SMILES	CN1CCN(CC1)c1cc(cc(c1)F)Nc1nc(N[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N)C3)c2c(n1)ccs2
InChI	1/C25H28FN7OS/c1-32-5-7-33(8-6-32)18-12-16(26)11-17(13-18)28-25-29-19-4-9-35-22(19)24(31-25)30-21-15-3-2-14(10-15)20(21)23(27)34/h2-4,9,11-15,20-21H,5-8,10H2,1H3,(H2,27,34)(H2,28,29,30,31)/f/h28,30H,27H2
InChI_3D	1S/C25H28FN7OS/c1-32-5-7-33(8-6-32)18-12-16(26)11-17(13-18)28-25-29-19-4-9-35-22(19)24(31-25)30-21-15-3-2-14(10-15)20(21)23(27)34/h2-4,9,11-15,20-21H,5-8,10H2,1H3,(H2,27,34)(H2,28,29,30,31)/t14-,15+,20+,21-/m1/s1
AuxInfo	1/1/N:25,13,14,1,19,20,17,18,5,16,4,3,2,21,22,9,8,7,6,23,24,10,15,11,12,34,30,31,26,32,27,29,28,33,35/E:(5,6)(7,8)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2s3;s2d4;d3s4;d6;s10;;;d13;;;;;s17;s18;s13s16;s14s16;s15s21;s22s23;;s6d12;d11s12;s7s17s18;s19s20s25;s15;s8s12;s11s24;d15;s9;s5s10;s1;s2;s3;s4;s5;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s30;s30;s31;s32;/rC:2.6938,-.3125,0;-2.5981,-.5025,0;-3.47,.9977,0;-1.735,1.0027,0;3.2858,.5023,0;1.736,-.0012,0;-3.467,-.0075,0;-1.732,-.0025,0;-2.6039,1.5079,0;1.736,1.0058,0;.868,1.5138,0;;-1.3355,6.0495,0;-1.9914,5.271,0;1.5197,5.7996,0;-1.3148,5.3798,0;-4.3238,-1.5113,0;-5.1977,-.0127,0;-5.192,-2.0176,0;-6.0659,-.519,0;-.3503,5.8783,0;-1.6508,4.3116,0;.0083,4.9173,0;-.6475,4.1388,0;-6.9312,-2.0277,0;.868,-.4978,0;0,1.0058,0;-4.3309,-.5113,0;-6.0674,-1.5239,0;2.3881,5.3037,0;-.8653,-.5013,0;.868,3.2638,0;1.5149,6.7996,0;-2.6068,2.5079,0;2.6938,1.3169,0;2.8483,-.788,0;-2.5967,-1.0025,0;-3.9044,1.2451,0;-1.3019,1.2527,0;3.7858,.5023,0;-1.5066,6.5193,0;-2.4834,5.3602,0;-1.8143,5.4019,0;-1.4222,5.8682,0;-3.8319,-1.4214,0;-4.1503,-1.9802,0;-5.5204,.3693,0;-4.8773,.3712,0;-4.8682,-2.3986,0;-5.5103,-2.4032,0;-6.5583,-.6061,0;-6.2381,-.0496,0;-.0309,6.263,0;-1.9729,3.9292,0;.3303,4.5348,0;-.8176,3.6686,0;-6.6793,-2.4596,0;-7.1831,-1.5958,0;-7.3631,-2.2796,0;2.8199,5.5558,0;2.3905,4.8038,0;-.8646,-1.0013,0;1.301,3.5138,0;
Duplicates	CHEMBL5185436_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185436_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185436_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185436_p0.sdf