CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185990_p7 (2527811)

Formula C₂₀H₂₁Cl₂N₆OS

MW 464.39

InChIKey JWYHKDMZXSHNLA-VQXBIVCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 5.0248

PSA 116.82

MR 130.974

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.26473

PM7_Total_Energy_ev -4855.54055

PM7_Electronic_Energy_ev -39553.12697

PM7_Dipole_Debye 39.69853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.092

PM7_LUMO_Energy_ev -4.072

PM7_COSMO_Area_square_ang 435.84

PM7_COSMO_Volue_cubic_ang 511.74

PM7_Electron_Affinity_ev 4.072

PM7_Ionization_Energy_ev 10.092

PM7_Energy_Gap_ev 6.02

PM7_Global_Hardness_ev 3.01

PM7_Global_Softness_ev 0.33222591362126247

PM7_Chemical_Potential_ev -7.082

PM7_Electronigativity_ev 7.082

PM7_Back_Donation_Energy_ev -0.7525

PM7_Electrophilicity_ev 8.33134950166113

OPENEYE_Name [4-amino-2-[[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone

SMILES c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3)N4CC[NH+](CC4)C)N)Cl

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cn1)Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N

InChI 1/C20H20Cl2N6OS/c1-27-7-9-28(10-8-27)15-6-5-12(11-24-15)25-20-26-19(23)18(30-20)17(29)16-13(21)3-2-4-14(16)22/h2-6,11H,7-10,23H2,1H3,(H,25,26)/p+1/fC20H21Cl2N6OS/h25,27H/q+1

InChI_3D 1S/C20H20Cl2N6OS/c1-27-7-9-28(10-8-27)15-6-5-12(11-24-15)25-20-26-19(23)18(30-20)17(29)16-13(21)3-2-4-14(16)22/h2-6,11H,7-10,23H2,1H3,(H,25,26)/p+1

AuxInfo 1/1/N:20,1,3,4,2,5,18,19,16,17,6,8,9,10,12,7,15,11,13,14,29,30,25,21,26,22,24,23,27,28/E:(3,4)(7,8)(9,10)(13,14)(21,22)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+NNOSClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;d4s7;;s5;d11;;s7s11;;;s16;s17;;s6d12;s13d14;s12s16s17;s18s19s20;s13;s8s14;d15;s11s14;s9;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s25;s25;s26;s24;/rC:6.4095,-2.0141,0;;6.9924,-1.2015,0;5.4095,-1.9122,0;-.8675,.4975,0;.8675,1.5027,0;5.5853,-.1862,0;.8675,.4975,0;6.5854,-.288,0;4.9923,-.9978,0;4.1838,.8315,0;-.8675,1.5027,0;3.6862,1.699,0;2.5995,.495,0;5.1783,.7273,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-4.0791,4.6439,0;0,2.0104,0;2.7066,1.4909,0;-1.735,2.0001,0;-3.4788,3.0001,0;4.0943,2.6119,0;1.7328,-.0038,0;5.7659,1.5364,0;3.517,.086,0;7.1717,.522,0;3.9975,-.8964,0;6.615,-2.4699,0;0,-.5,0;7.4898,-1.2522,0;5.1181,-2.3186,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-3.6094,4.8154,0;-4.5487,4.4725,0;-4.2505,5.1136,0;3.8009,3.0169,0;4.5916,2.6635,0;1.7321,-.5038,0;-3.9708,2.9109,0;

Duplicates CHEMBL5185990_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185990_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185990_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185990_p7.sdf

Formula	C₂₀H₂₁Cl₂N₆OS
MW	464.39
InChIKey	JWYHKDMZXSHNLA-VQXBIVCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	5.0248
PSA	116.82
MR	130.974
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.26473
PM7_Total_Energy_ev	-4855.54055
PM7_Electronic_Energy_ev	-39553.12697
PM7_Dipole_Debye	39.69853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.092
PM7_LUMO_Energy_ev	-4.072
PM7_COSMO_Area_square_ang	435.84
PM7_COSMO_Volue_cubic_ang	511.74
PM7_Electron_Affinity_ev	4.072
PM7_Ionization_Energy_ev	10.092
PM7_Energy_Gap_ev	6.02
PM7_Global_Hardness_ev	3.01
PM7_Global_Softness_ev	0.33222591362126247
PM7_Chemical_Potential_ev	-7.082
PM7_Electronigativity_ev	7.082
PM7_Back_Donation_Energy_ev	-0.7525
PM7_Electrophilicity_ev	8.33134950166113
OPENEYE_Name	[4-amino-2-[[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3)N4CC[NH+](CC4)C)N)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cn1)Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N
InChI	1/C20H20Cl2N6OS/c1-27-7-9-28(10-8-27)15-6-5-12(11-24-15)25-20-26-19(23)18(30-20)17(29)16-13(21)3-2-4-14(16)22/h2-6,11H,7-10,23H2,1H3,(H,25,26)/p+1/fC20H21Cl2N6OS/h25,27H/q+1
InChI_3D	1S/C20H20Cl2N6OS/c1-27-7-9-28(10-8-27)15-6-5-12(11-24-15)25-20-26-19(23)18(30-20)17(29)16-13(21)3-2-4-14(16)22/h2-6,11H,7-10,23H2,1H3,(H,25,26)/p+1
AuxInfo	1/1/N:20,1,3,4,2,5,18,19,16,17,6,8,9,10,12,7,15,11,13,14,29,30,25,21,26,22,24,23,27,28/E:(3,4)(7,8)(9,10)(13,14)(21,22)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNN+NNOSClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;d4s7;;s5;d11;;s7s11;;;s16;s17;;s6d12;s13d14;s12s16s17;s18s19s20;s13;s8s14;d15;s11s14;s9;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s25;s25;s26;s24;/rC:6.4095,-2.0141,0;;6.9924,-1.2015,0;5.4095,-1.9122,0;-.8675,.4975,0;.8675,1.5027,0;5.5853,-.1862,0;.8675,.4975,0;6.5854,-.288,0;4.9923,-.9978,0;4.1838,.8315,0;-.8675,1.5027,0;3.6862,1.699,0;2.5995,.495,0;5.1783,.7273,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-4.0791,4.6439,0;0,2.0104,0;2.7066,1.4909,0;-1.735,2.0001,0;-3.4788,3.0001,0;4.0943,2.6119,0;1.7328,-.0038,0;5.7659,1.5364,0;3.517,.086,0;7.1717,.522,0;3.9975,-.8964,0;6.615,-2.4699,0;0,-.5,0;7.4898,-1.2522,0;5.1181,-2.3186,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-3.6094,4.8154,0;-4.5487,4.4725,0;-4.2505,5.1136,0;3.8009,3.0169,0;4.5916,2.6635,0;1.7321,-.5038,0;-3.9708,2.9109,0;
Duplicates	CHEMBL5185990_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185990_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185990_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185990_p7.sdf