CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186854_p7 (2528726)

Formula C₂₁H₂₅N₄O₃S₂

MW 445.57

InChIKey XCQMHBYIKQATSX-JPCHFJDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.3159

PSA 143.63

MR 120.885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.65987

PM7_Total_Energy_ev -4894.01663

PM7_Electronic_Energy_ev -40509.68206

PM7_Dipole_Debye 26.87952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 444.59

PM7_COSMO_Volue_cubic_ang 512.94

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 6.834

PM7_Global_Hardness_ev 3.417

PM7_Global_Softness_ev 0.292654375182909

PM7_Chemical_Potential_ev -7.095

PM7_Electronigativity_ev 7.095

PM7_Back_Donation_Energy_ev -0.85425

PM7_Electrophilicity_ev 7.365967954345917

OPENEYE_Name 2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]thiazol-5-yl]sulfonylamino]ethylammonium

SMILES c1ccc(cc1)c2ccc(cc2)CC(=O)N(c3nc(c(s3)S(=O)(=O)NCC[NH3+])C)C

Canonical_SMILES [NH3+]CCNS(=O)(=O)c1sc(nc1C)N(C(=O)Cc1ccc(cc1)c1ccccc1)C

InChI 1/C21H24N4O3S2/c1-15-20(30(27,28)23-13-12-22)29-21(24-15)25(2)19(26)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,23H,12-14,22H2,1-2H3/p+1/fC21H25N4O3S2/h22H/q+1

InChI_3D 1S/C21H24N4O3S2/c1-15-20(30(27,28)23-13-12-22)29-21(24-15)25(2)19(26)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,23H,12-14,22H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,1,2,3,4,5,8,9,6,7,20,21,19,13,12,10,11,16,14,15,23,24,22,25,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;;s13;;s12s16;;s20;s13d15;s20;s21;s15s16s18;d16;;;s14s15;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s23;/rC:1.538,-6.2759,0;.7938,-5.6079,0;2.4904,-5.9709,0;1.0041,-4.625,0;2.7007,-4.9879,0;1.4236,-2.6641,0;3.1202,-3.0271,0;1.6339,-1.6812,0;3.3305,-2.0442,0;1.9586,-4.31,0;2.1678,-3.3321,0;2.5884,-1.3662,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;2.4738,2.2375,0;2.7976,-.3883,0;-3.6946,.2304,0;-2.9517,.8998,0;1.0014,0,0;-4.4375,-.4391,0;-2.2089,1.5692,0;2.2646,1.2597,0;3.9583,.8973,0;-.949,2.2117,0;-1.5663,.3094,0;.5007,1.5426,0;-1.2577,1.2606,0;1.4334,-6.7648,0;.3183,-5.7625,0;2.861,-6.3065,0;.632,-4.291,0;3.1769,-4.8355,0;.9481,-2.8187,0;3.4908,-3.3627,0;1.2618,-1.3472,0;3.8067,-1.8917,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;2.3087,-.2837,0;3.2865,-.4929,0;-4.0293,.6018,0;-3.3599,-.1411,0;-2.617,.5283,0;-3.2864,1.2712,0;-4.7722,-.0676,0;-4.1028,-.8105,0;-2.313,2.0582,0;-4.809,-.7738,0;

Duplicates CHEMBL5186854_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186854_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186854_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186854_p7.sdf

Formula	C₂₁H₂₅N₄O₃S₂
MW	445.57
InChIKey	XCQMHBYIKQATSX-JPCHFJDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.3159
PSA	143.63
MR	120.885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.65987
PM7_Total_Energy_ev	-4894.01663
PM7_Electronic_Energy_ev	-40509.68206
PM7_Dipole_Debye	26.87952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	444.59
PM7_COSMO_Volue_cubic_ang	512.94
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	6.834
PM7_Global_Hardness_ev	3.417
PM7_Global_Softness_ev	0.292654375182909
PM7_Chemical_Potential_ev	-7.095
PM7_Electronigativity_ev	7.095
PM7_Back_Donation_Energy_ev	-0.85425
PM7_Electrophilicity_ev	7.365967954345917
OPENEYE_Name	2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]thiazol-5-yl]sulfonylamino]ethylammonium
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)N(c3nc(c(s3)S(=O)(=O)NCC[NH3+])C)C
Canonical_SMILES	[NH3+]CCNS(=O)(=O)c1sc(nc1C)N(C(=O)Cc1ccc(cc1)c1ccccc1)C
InChI	1/C21H24N4O3S2/c1-15-20(30(27,28)23-13-12-22)29-21(24-15)25(2)19(26)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,23H,12-14,22H2,1-2H3/p+1/fC21H25N4O3S2/h22H/q+1
InChI_3D	1S/C21H24N4O3S2/c1-15-20(30(27,28)23-13-12-22)29-21(24-15)25(2)19(26)14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,23H,12-14,22H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,1,2,3,4,5,8,9,6,7,20,21,19,13,12,10,11,16,14,15,23,24,22,25,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;;s13;;s12s16;;s20;s13d15;s20;s21;s15s16s18;d16;;;s14s15;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s23;/rC:1.538,-6.2759,0;.7938,-5.6079,0;2.4904,-5.9709,0;1.0041,-4.625,0;2.7007,-4.9879,0;1.4236,-2.6641,0;3.1202,-3.0271,0;1.6339,-1.6812,0;3.3305,-2.0442,0;1.9586,-4.31,0;2.1678,-3.3321,0;2.5884,-1.3662,0;;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;2.4738,2.2375,0;2.7976,-.3883,0;-3.6946,.2304,0;-2.9517,.8998,0;1.0014,0,0;-4.4375,-.4391,0;-2.2089,1.5692,0;2.2646,1.2597,0;3.9583,.8973,0;-.949,2.2117,0;-1.5663,.3094,0;.5007,1.5426,0;-1.2577,1.2606,0;1.4334,-6.7648,0;.3183,-5.7625,0;2.861,-6.3065,0;.632,-4.291,0;3.1769,-4.8355,0;.9481,-2.8187,0;3.4908,-3.3627,0;1.2618,-1.3472,0;3.8067,-1.8917,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;2.3087,-.2837,0;3.2865,-.4929,0;-4.0293,.6018,0;-3.3599,-.1411,0;-2.617,.5283,0;-3.2864,1.2712,0;-4.7722,-.0676,0;-4.1028,-.8105,0;-2.313,2.0582,0;-4.809,-.7738,0;
Duplicates	CHEMBL5186854_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186854_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186854_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186854_p7.sdf