CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196257_p0 (2539025)

Formula C₂₀H₂₄N₈OS

MW 424.52

InChIKey BMFUIUDLVMJYGT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 3.3832

PSA 140.54

MR 126.933

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.60507

PM7_Total_Energy_ev -4740.75375

PM7_Electronic_Energy_ev -38120.41535

PM7_Dipole_Debye 4.80176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.285

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 441.15

PM7_COSMO_Volue_cubic_ang 493.81

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.285

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 3.168913963328632

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

SMILES c1ccc(c(c1)N)NC(=O)c2cnc(s2)Nc3cc(ncn3)N4CCN(CC4)CC

Canonical_SMILES CCN1CCN(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)/f/h25-26H

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)

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:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8676,2.5026,0;-1.7306,.9977,0;-1.7395,3.0026,0;-2.6025,1.4977,0;-4.3462,3.4977,0;-3.4787,3.0002,0;2.6489,-1.5911,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;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;-.3751,2.4163,0;-.6975,2.9728,0;-2.0506,.6135,0;-1.4074,.6162,0;-1.4185,3.386,0;-2.0605,3.386,0;-3.0955,1.5812,0;-2.7713,1.0271,0;-4.0974,3.9314,0;-4.5949,3.0639,0;-4.7799,3.7464,0;-3.7275,2.5664,0;-3.23,3.4339,0;6.0152,-3.9722,0;6.7152,-4.4821,0;4.5149,-3.8104,0;.4344,-1.7476,0;

Duplicates CHEMBL5196257_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p0.sdf

Formula	C₂₀H₂₄N₈OS
MW	424.52
InChIKey	BMFUIUDLVMJYGT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	3.3832
PSA	140.54
MR	126.933
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.60507
PM7_Total_Energy_ev	-4740.75375
PM7_Electronic_Energy_ev	-38120.41535
PM7_Dipole_Debye	4.80176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.285
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	441.15
PM7_COSMO_Volue_cubic_ang	493.81
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.285
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	3.168913963328632
OPENEYE_Name	~{N}-(2-aminophenyl)-2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]thiazole-5-carboxamide
SMILES	c1ccc(c(c1)N)NC(=O)c2cnc(s2)Nc3cc(ncn3)N4CCN(CC4)CC
Canonical_SMILES	CCN1CCN(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)/f/h25-26H
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)
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:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8676,2.5026,0;-1.7306,.9977,0;-1.7395,3.0026,0;-2.6025,1.4977,0;-4.3462,3.4977,0;-3.4787,3.0002,0;2.6489,-1.5911,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;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;-.3751,2.4163,0;-.6975,2.9728,0;-2.0506,.6135,0;-1.4074,.6162,0;-1.4185,3.386,0;-2.0605,3.386,0;-3.0955,1.5812,0;-2.7713,1.0271,0;-4.0974,3.9314,0;-4.5949,3.0639,0;-4.7799,3.7464,0;-3.7275,2.5664,0;-3.23,3.4339,0;6.0152,-3.9722,0;6.7152,-4.4821,0;4.5149,-3.8104,0;.4344,-1.7476,0;
Duplicates	CHEMBL5196257_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196257_p0.sdf