CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196257_p7 (2539026)

Formula C₂₀H₂₅N₈OS

MW 425.53

InChIKey BMFUIUDLVMJYGT-LDQHFDQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 3.5974

PSA 141.74

MR 127.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.23022

PM7_Total_Energy_ev -4747.80056

PM7_Electronic_Energy_ev -38581.0675

PM7_Dipole_Debye 37.01084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -4.052

PM7_COSMO_Area_square_ang 442.36

PM7_COSMO_Volue_cubic_ang 496.85

PM7_Electron_Affinity_ev 4.052

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 5.657

PM7_Global_Hardness_ev 2.8285

PM7_Global_Softness_ev 0.353544281421248

PM7_Chemical_Potential_ev -6.8805

PM7_Electronigativity_ev 6.8805

PM7_Back_Donation_Energy_ev -0.707125

PM7_Electrophilicity_ev 8.368619453774086

OPENEYE_Name ~{N}-(2-aminophenyl)-2-[[6-(4-ethylpiperazin-4-ium-1-yl)pyrimidin-4-yl]amino]thiazole-5-carboxamide

SMILES c1ccc(c(c1)N)NC(=O)c2cnc(s2)Nc3cc(ncn3)N4CC[NH+](CC4)CC

Canonical_SMILES CC[NH+]1CCN(CC1)c1ncnc(c1)Nc1ncc(s1)C(=O)Nc1ccccc1N

InChI 1/C20H24N8OS/c1-2-27-7-9-28(10-8-27)18-11-17(23-13-24-18)26-20-22-12-16(30-20)19(29)25-15-6-4-3-5-14(15)21/h3-6,11-13H,2,7-10,21H2,1H3,(H,25,29)(H,22,23,24,26)/p+1/fC20H25N8OS/h25-27H/q+1

InChI_3D 1S/C20H24N8OS/c1-2-27-7-9-28(10-8-27)18-11-17(23-13-24-18)26-20-22-12-16(30-20)19(29)25-15-6-4-3-5-14(15)21/h3-6,11-13H,2,7-10,21H2,1H3,(H,25,29)(H,22,23,24,26)/p+1

AuxInfo 1/1/N:19,20,1,2,3,4,17,18,15,16,5,6,7,8,9,10,12,11,14,13,26,21,23,22,27,28,25,24,29,30/E:(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d6;d5;s5;;s10;;;s15;s16;;s19;s6d13;d7s11;s7d12;s11s15s16;s17s18s20;s8;s9s14;s12s13;d14;s10s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s26;s26;s27;s28;s25;/rC:5.4509,-6.9635,0;4.4559,-6.8635,0;6.0397,-6.1551,0;4.0454,-5.9459,0;;3.3199,-2.3344,0;1.7348,1.0051,0;5.6292,-5.2375,0;4.63,-5.1283,0;2.8187,-3.1998,0;0,1.0051,0;.8674,-.4976,0;1.7334,-1.9976,0;3.227,-4.1126,0;-2.3812,1.3708,0;-1.5182,2.8757,0;-3.2531,1.8709,0;-2.3901,3.3757,0;-5.9677,2.3852,0;-4.9838,2.5636,0;2.6489,-1.5911,0;.8674,1.5126,0;1.7348,0,0;-1.5181,1.8757,0;-3.2618,2.8758,0;6.218,-4.4292,0;4.2217,-4.2154,0;.8674,-1.4976,0;2.6406,-4.9226,0;1.8394,-2.9964,0;5.655,-7.4199,0;4.1633,-7.269,0;6.5369,-6.2073,0;3.5479,-5.896,0;-.4327,-.2506,0;3.8172,-2.2821,0;2.1685,1.2538,0;-2.058,.9893,0;-2.7012,.9866,0;-1.3481,3.3459,0;-1.0257,2.7894,0;-3.4219,1.4002,0;-3.7461,1.9544,0;-2.7111,3.7591,0;-2.0691,3.7591,0;-5.8785,1.8932,0;-6.0569,2.8772,0;-6.4597,2.296,0;-5.073,3.0556,0;-4.8946,2.0716,0;6.0152,-3.9722,0;6.7152,-4.4821,0;4.5149,-3.8104,0;.4344,-1.7476,0;-3.4333,3.3455,0;

Duplicates CHEMBL5196257_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p7.sdf

Formula	C₂₀H₂₅N₈OS
MW	425.53
InChIKey	BMFUIUDLVMJYGT-LDQHFDQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	3.5974
PSA	141.74
MR	127.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.23022
PM7_Total_Energy_ev	-4747.80056
PM7_Electronic_Energy_ev	-38581.0675
PM7_Dipole_Debye	37.01084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-4.052
PM7_COSMO_Area_square_ang	442.36
PM7_COSMO_Volue_cubic_ang	496.85
PM7_Electron_Affinity_ev	4.052
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	5.657
PM7_Global_Hardness_ev	2.8285
PM7_Global_Softness_ev	0.353544281421248
PM7_Chemical_Potential_ev	-6.8805
PM7_Electronigativity_ev	6.8805
PM7_Back_Donation_Energy_ev	-0.707125
PM7_Electrophilicity_ev	8.368619453774086
OPENEYE_Name	~{N}-(2-aminophenyl)-2-[[6-(4-ethylpiperazin-4-ium-1-yl)pyrimidin-4-yl]amino]thiazole-5-carboxamide
SMILES	c1ccc(c(c1)N)NC(=O)c2cnc(s2)Nc3cc(ncn3)N4CC[NH+](CC4)CC
Canonical_SMILES	CC[NH+]1CCN(CC1)c1ncnc(c1)Nc1ncc(s1)C(=O)Nc1ccccc1N
InChI	1/C20H24N8OS/c1-2-27-7-9-28(10-8-27)18-11-17(23-13-24-18)26-20-22-12-16(30-20)19(29)25-15-6-4-3-5-14(15)21/h3-6,11-13H,2,7-10,21H2,1H3,(H,25,29)(H,22,23,24,26)/p+1/fC20H25N8OS/h25-27H/q+1
InChI_3D	1S/C20H24N8OS/c1-2-27-7-9-28(10-8-27)18-11-17(23-13-24-18)26-20-22-12-16(30-20)19(29)25-15-6-4-3-5-14(15)21/h3-6,11-13H,2,7-10,21H2,1H3,(H,25,29)(H,22,23,24,26)/p+1
AuxInfo	1/1/N:19,20,1,2,3,4,17,18,15,16,5,6,7,8,9,10,12,11,14,13,26,21,23,22,27,28,25,24,29,30/E:(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d6;d5;s5;;s10;;;s15;s16;;s19;s6d13;d7s11;s7d12;s11s15s16;s17s18s20;s8;s9s14;s12s13;d14;s10s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s26;s26;s27;s28;s25;/rC:5.4509,-6.9635,0;4.4559,-6.8635,0;6.0397,-6.1551,0;4.0454,-5.9459,0;;3.3199,-2.3344,0;1.7348,1.0051,0;5.6292,-5.2375,0;4.63,-5.1283,0;2.8187,-3.1998,0;0,1.0051,0;.8674,-.4976,0;1.7334,-1.9976,0;3.227,-4.1126,0;-2.3812,1.3708,0;-1.5182,2.8757,0;-3.2531,1.8709,0;-2.3901,3.3757,0;-5.9677,2.3852,0;-4.9838,2.5636,0;2.6489,-1.5911,0;.8674,1.5126,0;1.7348,0,0;-1.5181,1.8757,0;-3.2618,2.8758,0;6.218,-4.4292,0;4.2217,-4.2154,0;.8674,-1.4976,0;2.6406,-4.9226,0;1.8394,-2.9964,0;5.655,-7.4199,0;4.1633,-7.269,0;6.5369,-6.2073,0;3.5479,-5.896,0;-.4327,-.2506,0;3.8172,-2.2821,0;2.1685,1.2538,0;-2.058,.9893,0;-2.7012,.9866,0;-1.3481,3.3459,0;-1.0257,2.7894,0;-3.4219,1.4002,0;-3.7461,1.9544,0;-2.7111,3.7591,0;-2.0691,3.7591,0;-5.8785,1.8932,0;-6.0569,2.8772,0;-6.4597,2.296,0;-5.073,3.0556,0;-4.8946,2.0716,0;6.0152,-3.9722,0;6.7152,-4.4821,0;4.5149,-3.8104,0;.4344,-1.7476,0;-3.4333,3.3455,0;
Duplicates	CHEMBL5196257_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p7.sdf