CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199399_p7 (2542358)

Formula C₂₆H₃₃N₆O₃S

MW 509.65

InChIKey UULNNERBLIPYAK-XSQVACESNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.6

logP 3.9791

PSA 112.5

MR 155.237

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.81948

PM7_Total_Energy_ev -5810.24526

PM7_Electronic_Energy_ev -56079.98862

PM7_Dipole_Debye 31.2258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.897

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 518.53

PM7_COSMO_Volue_cubic_ang 610.47

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 9.897

PM7_Energy_Gap_ev 5.85

PM7_Global_Hardness_ev 2.925

PM7_Global_Softness_ev 0.3418803418803419

PM7_Chemical_Potential_ev -6.972

PM7_Electronigativity_ev 6.972

PM7_Back_Donation_Energy_ev -0.73125

PM7_Electrophilicity_ev 8.309193846153846

OPENEYE_Name 1-[4-[2-[2-methoxy-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(c(cc1N2CC[NH+](CC2)C)OC)Nc3nc4ccsc4c(n3)OC5CCN(CC5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(cc2OC)N2CC[NH+](CC2)C)nc2c1scc2

InChI 1/C26H32N6O3S/c1-4-23(33)32-10-7-19(8-11-32)35-25-24-21(9-16-36-24)28-26(29-25)27-20-6-5-18(17-22(20)34-3)31-14-12-30(2)13-15-31/h4-6,9,16-17,19H,1,7-8,10-15H2,2-3H3,(H,27,28,29)/p+1/fC26H33N6O3S/h27,30H/q+1

InChI_3D 1S/C26H32N6O3S/c1-4-23(33)32-10-7-19(8-11-32)35-25-24-21(9-16-36-24)28-26(29-25)27-20-6-5-18(17-22(20)34-3)31-14-12-30(2)13-15-31/h4-6,9,16-17,19H,1,7-8,10-15H2,2-3H3,(H,27,28,29)/p+1

AuxInfo 1/1/N:13,25,26,14,1,2,16,17,3,18,19,22,23,20,21,5,4,7,24,8,6,9,15,10,11,12,32,27,28,31,29,30,33,34,35,36/E:(7,8)(10,11)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;d6;s10;;;d13;s14;;;s16;s17;;;s20;s21;s16s17;;;s6d12;d11s12;s7s20s21;s15s18s19;s22s23s25;s8s12;d15;s9s26;s11s24;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;s26;s26;s26;s32;s31;/rC:-2.5973,1.5015,0;-1.7305,1.0027,0;2.6938,-.3125,0;-3.467,.0001,0;3.2858,.5023,0;1.736,-.0012,0;-3.4655,1.0053,0;-1.732,-.0025,0;-2.6003,-.5089,0;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;-5.1962,1.008,0;-4.3244,2.5078,0;-6.0651,1.5132,0;-5.1933,3.013,0;-.6475,3.3888,0;-7.053,2.3455,0;-3.4686,-2.0076,0;.868,-.4978,0;0,1.0058,0;-4.3301,1.5079,0;-1.337,5.2773,0;-6.068,2.5181,0;-.8653,-.5013,0;-1.0378,6.9833,0;-2.6018,-1.5089,0;.868,2.5138,0;2.6938,1.3169,0;-2.5965,2.0015,0;-1.2975,1.2527,0;2.8483,-.788,0;-3.9012,-.248,0;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;-4.8752,.6247,0;-5.5184,.6257,0;-4.1515,2.977,0;-3.8324,2.4187,0;-6.2366,1.0435,0;-6.5576,1.5995,0;-5.5121,3.3982,0;-4.87,3.3944,0;-.8176,2.9186,0;-6.9667,1.853,0;-7.1393,2.838,0;-7.5455,2.2592,0;-3.7179,-1.5742,0;-3.2192,-2.441,0;-3.902,-2.2569,0;-.8646,-1.0013,0;-6.2367,2.9888,0;

Duplicates CHEMBL5199399_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199399_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199399_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199399_p7.sdf

Formula	C₂₆H₃₃N₆O₃S
MW	509.65
InChIKey	UULNNERBLIPYAK-XSQVACESNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.6
logP	3.9791
PSA	112.5
MR	155.237
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.81948
PM7_Total_Energy_ev	-5810.24526
PM7_Electronic_Energy_ev	-56079.98862
PM7_Dipole_Debye	31.2258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.897
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	518.53
PM7_COSMO_Volue_cubic_ang	610.47
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	9.897
PM7_Energy_Gap_ev	5.85
PM7_Global_Hardness_ev	2.925
PM7_Global_Softness_ev	0.3418803418803419
PM7_Chemical_Potential_ev	-6.972
PM7_Electronigativity_ev	6.972
PM7_Back_Donation_Energy_ev	-0.73125
PM7_Electrophilicity_ev	8.309193846153846
OPENEYE_Name	1-[4-[2-[2-methoxy-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(c(cc1N2CC[NH+](CC2)C)OC)Nc3nc4ccsc4c(n3)OC5CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(cc2OC)N2CC[NH+](CC2)C)nc2c1scc2
InChI	1/C26H32N6O3S/c1-4-23(33)32-10-7-19(8-11-32)35-25-24-21(9-16-36-24)28-26(29-25)27-20-6-5-18(17-22(20)34-3)31-14-12-30(2)13-15-31/h4-6,9,16-17,19H,1,7-8,10-15H2,2-3H3,(H,27,28,29)/p+1/fC26H33N6O3S/h27,30H/q+1
InChI_3D	1S/C26H32N6O3S/c1-4-23(33)32-10-7-19(8-11-32)35-25-24-21(9-16-36-24)28-26(29-25)27-20-6-5-18(17-22(20)34-3)31-14-12-30(2)13-15-31/h4-6,9,16-17,19H,1,7-8,10-15H2,2-3H3,(H,27,28,29)/p+1
AuxInfo	1/1/N:13,25,26,14,1,2,16,17,3,18,19,22,23,20,21,5,4,7,24,8,6,9,15,10,11,12,32,27,28,31,29,30,33,34,35,36/E:(7,8)(10,11)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1d4;s2;s4d8;d6;s10;;;d13;s14;;;s16;s17;;;s20;s21;s16s17;;;s6d12;d11s12;s7s20s21;s15s18s19;s22s23s25;s8s12;d15;s9s26;s11s24;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;s26;s26;s26;s32;s31;/rC:-2.5973,1.5015,0;-1.7305,1.0027,0;2.6938,-.3125,0;-3.467,.0001,0;3.2858,.5023,0;1.736,-.0012,0;-3.4655,1.0053,0;-1.732,-.0025,0;-2.6003,-.5089,0;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;-5.1962,1.008,0;-4.3244,2.5078,0;-6.0651,1.5132,0;-5.1933,3.013,0;-.6475,3.3888,0;-7.053,2.3455,0;-3.4686,-2.0076,0;.868,-.4978,0;0,1.0058,0;-4.3301,1.5079,0;-1.337,5.2773,0;-6.068,2.5181,0;-.8653,-.5013,0;-1.0378,6.9833,0;-2.6018,-1.5089,0;.868,2.5138,0;2.6938,1.3169,0;-2.5965,2.0015,0;-1.2975,1.2527,0;2.8483,-.788,0;-3.9012,-.248,0;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;-4.8752,.6247,0;-5.5184,.6257,0;-4.1515,2.977,0;-3.8324,2.4187,0;-6.2366,1.0435,0;-6.5576,1.5995,0;-5.5121,3.3982,0;-4.87,3.3944,0;-.8176,2.9186,0;-6.9667,1.853,0;-7.1393,2.838,0;-7.5455,2.2592,0;-3.7179,-1.5742,0;-3.2192,-2.441,0;-3.902,-2.2569,0;-.8646,-1.0013,0;-6.2367,2.9888,0;
Duplicates	CHEMBL5199399_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199399_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199399_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199399_p7.sdf