CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190264_s0_p7 (2532451)

Formula C₂₄H₂₉Cl₂N₆OS

MW 520.5

InChIKey BAJWJQKHEVLEIH-XUGLBILDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 1

XLogP3 0

XLogP 4.83

logP 6.3578

PSA 116.82

MR 150.361

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.35654

PM7_Total_Energy_ev -5455.70992

PM7_Electronic_Energy_ev -50252.38313

PM7_Dipole_Debye 31.98087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.14

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 489.66

PM7_COSMO_Volue_cubic_ang 603.14

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 10.14

PM7_Energy_Gap_ev 6.466

PM7_Global_Hardness_ev 3.233

PM7_Global_Softness_ev 0.30931023816888337

PM7_Chemical_Potential_ev -6.907

PM7_Electronigativity_ev 6.907

PM7_Back_Donation_Energy_ev -0.80825

PM7_Electrophilicity_ev 7.378077482214661

OPENEYE_Name [4-amino-2-[[6-[(1~{R},3~{R},4~{S})-3-isopropyl-4-methyl-piperazin-4-ium-1-yl]-2-methyl-3-pyridyl]amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone

SMILES c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3C)N4CC[NH+](C(C4)C(C)C)C)N)Cl

Canonical_SMILES Cc1nc(ccc1Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N)N1CC[N@@H+]([C@@H](C1)C(C)C)C

InChI 1/C24H28Cl2N6OS/c1-13(2)18-12-32(11-10-31(18)4)19-9-8-17(14(3)28-19)29-24-30-23(27)22(34-24)21(33)20-15(25)6-5-7-16(20)26/h5-9,13,18H,10-12,27H2,1-4H3,(H,29,30)/p+1/fC24H29Cl2N6OS/h29,31H/q+1

InChI_3D 1S/C24H28Cl2N6OS/c1-13(2)18-12-32(11-10-31(18)4)19-9-8-17(14(3)28-19)29-24-30-23(27)22(34-24)21(33)20-15(25)6-5-7-16(20)26/h5-9,13,18H,10-12,27H2,1-4H3,(H,29,30)/p+1/t18-/m0/s1

AuxInfo 1/1/N:21,22,20,23,1,3,4,2,5,17,16,18,24,11,8,9,7,19,12,6,15,10,13,14,33,34,29,25,30,26,28,27,31,32/E:(1,2)(6,7)(15,16)(25,26)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;;d7;s5;d10;;s6s10;;s16;;s18;s11;;;;s19s21s22;s11d12;s13d14;s12s16s18;s17s19s23;s13;s7s14;d15;s10s14;s8;s9;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s29;s29;s30;s28;/rC:5.8033,-3.0606,0;;5.3884,-3.9704,0;5.2175,-2.2438,0;-.8675,.4975,0;3.8076,-3.255,0;.8675,.4975,0;4.3935,-4.0718,0;4.2166,-2.3368,0;2.2276,-2.5455,0;.8675,1.5027,0;-.8675,1.5027,0;1.2275,-2.5453,0;1.7313,-1.0038,0;2.8128,-3.3563,0;-1.7352,3.0001,0;-2.6071,3.5001,0;-2.5981,1.4952,0;-3.4701,1.9952,0;2.3856,2.3732,0;-5.3625,1.3014,0;-6.1815,2.4543,0;-4.0791,4.6439,0;-5.1955,2.2873,0;0,2.0104,0;.9207,-1.5921,0;-1.735,2.0001,0;-3.4788,3.0001,0;.6386,-3.3535,0;1.7328,-.0038,0;2.4032,-4.2686,0;2.5425,-1.5961,0;3.9825,-4.9834,0;3.6338,-1.5242,0;6.301,-3.0121,0;0,-.5,0;5.6798,-4.3767,0;5.425,-1.7888,0;-1.3001,.2469,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-3.6388,1.5245,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-5.8554,1.3848,0;-4.8695,1.2179,0;-5.4459,.8084,0;-6.098,2.9473,0;-6.2649,1.9613,0;-6.6745,2.5378,0;-3.6094,4.8154,0;-4.5487,4.4725,0;-4.2505,5.1136,0;-5.112,2.7803,0;.8413,-3.8106,0;.1414,-3.3005,0;2.1662,.2456,0;-3.9708,2.9109,0;

Duplicates CHEMBL5190264_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p7.sdf

Formula	C₂₄H₂₉Cl₂N₆OS
MW	520.5
InChIKey	BAJWJQKHEVLEIH-XUGLBILDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	1
XLogP3	0
XLogP	4.83
logP	6.3578
PSA	116.82
MR	150.361
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.35654
PM7_Total_Energy_ev	-5455.70992
PM7_Electronic_Energy_ev	-50252.38313
PM7_Dipole_Debye	31.98087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.14
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	489.66
PM7_COSMO_Volue_cubic_ang	603.14
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	10.14
PM7_Energy_Gap_ev	6.466
PM7_Global_Hardness_ev	3.233
PM7_Global_Softness_ev	0.30931023816888337
PM7_Chemical_Potential_ev	-6.907
PM7_Electronigativity_ev	6.907
PM7_Back_Donation_Energy_ev	-0.80825
PM7_Electrophilicity_ev	7.378077482214661
OPENEYE_Name	[4-amino-2-[[6-[(1~{R},3~{R},4~{S})-3-isopropyl-4-methyl-piperazin-4-ium-1-yl]-2-methyl-3-pyridyl]amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3C)N4CC[NH+](C(C4)C(C)C)C)N)Cl
Canonical_SMILES	Cc1nc(ccc1Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N)N1CC[N@@H+]([C@@H](C1)C(C)C)C
InChI	1/C24H28Cl2N6OS/c1-13(2)18-12-32(11-10-31(18)4)19-9-8-17(14(3)28-19)29-24-30-23(27)22(34-24)21(33)20-15(25)6-5-7-16(20)26/h5-9,13,18H,10-12,27H2,1-4H3,(H,29,30)/p+1/fC24H29Cl2N6OS/h29,31H/q+1
InChI_3D	1S/C24H28Cl2N6OS/c1-13(2)18-12-32(11-10-31(18)4)19-9-8-17(14(3)28-19)29-24-30-23(27)22(34-24)21(33)20-15(25)6-5-7-16(20)26/h5-9,13,18H,10-12,27H2,1-4H3,(H,29,30)/p+1/t18-/m0/s1
AuxInfo	1/1/N:21,22,20,23,1,3,4,2,5,17,16,18,24,11,8,9,7,19,12,6,15,10,13,14,33,34,29,25,30,26,28,27,31,32/E:(1,2)(6,7)(15,16)(25,26)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;;d7;s5;d10;;s6s10;;s16;;s18;s11;;;;s19s21s22;s11d12;s13d14;s12s16s18;s17s19s23;s13;s7s14;d15;s10s14;s8;s9;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s29;s29;s30;s28;/rC:5.8033,-3.0606,0;;5.3884,-3.9704,0;5.2175,-2.2438,0;-.8675,.4975,0;3.8076,-3.255,0;.8675,.4975,0;4.3935,-4.0718,0;4.2166,-2.3368,0;2.2276,-2.5455,0;.8675,1.5027,0;-.8675,1.5027,0;1.2275,-2.5453,0;1.7313,-1.0038,0;2.8128,-3.3563,0;-1.7352,3.0001,0;-2.6071,3.5001,0;-2.5981,1.4952,0;-3.4701,1.9952,0;2.3856,2.3732,0;-5.3625,1.3014,0;-6.1815,2.4543,0;-4.0791,4.6439,0;-5.1955,2.2873,0;0,2.0104,0;.9207,-1.5921,0;-1.735,2.0001,0;-3.4788,3.0001,0;.6386,-3.3535,0;1.7328,-.0038,0;2.4032,-4.2686,0;2.5425,-1.5961,0;3.9825,-4.9834,0;3.6338,-1.5242,0;6.301,-3.0121,0;0,-.5,0;5.6798,-4.3767,0;5.425,-1.7888,0;-1.3001,.2469,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-3.6388,1.5245,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-5.8554,1.3848,0;-4.8695,1.2179,0;-5.4459,.8084,0;-6.098,2.9473,0;-6.2649,1.9613,0;-6.6745,2.5378,0;-3.6094,4.8154,0;-4.5487,4.4725,0;-4.2505,5.1136,0;-5.112,2.7803,0;.8413,-3.8106,0;.1414,-3.3005,0;2.1662,.2456,0;-3.9708,2.9109,0;
Duplicates	CHEMBL5190264_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p7.sdf