CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101634_p7 (1744)

Formula C₂₄H₂₇N₄O₃S

MW 451.56

InChIKey DZXOBJYKYJVJJV-UXWGAFTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.2239

PSA 113.86

MR 129.05

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.22685

PM7_Total_Energy_ev -5112.15788

PM7_Electronic_Energy_ev -41961.41952

PM7_Dipole_Debye 11.84101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.58

PM7_LUMO_Energy_ev -3.942

PM7_COSMO_Area_square_ang 485.93

PM7_COSMO_Volue_cubic_ang 539

PM7_Electron_Affinity_ev 3.942

PM7_Ionization_Energy_ev 11.58

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -7.761

PM7_Electronigativity_ev 7.761

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 7.885980754124116

OPENEYE_Name ~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]-2-(3-pyridyl)thiazole-4-carboxamide

SMILES c1cc(cnc1)c2nc(cs2)C(=O)NC3CC[NH+](C3)CCCOc4ccc(cc4)C(=O)C

Canonical_SMILES O=C(c1csc(n1)c1cccnc1)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C

InChI 1/C24H26N4O3S/c1-17(29)18-5-7-21(8-6-18)31-13-3-11-28-12-9-20(15-28)26-23(30)22-16-32-24(27-22)19-4-2-10-25-14-19/h2,4-8,10,14,16,20H,3,9,11-13,15H2,1H3,(H,26,30)/p+1/fC24H27N4O3S/h26,28H/q+1

InChI_3D 1S/C24H26N4O3S/c1-17(29)18-5-7-21(8-6-18)31-13-3-11-28-12-9-20(15-28)26-23(30)22-16-32-24(27-22)19-4-2-10-25-14-19/h2,4-8,10,14,16,20H,3,9,11-13,15H2,1H3,(H,26,30)/p+1/t20-/m0/s1

AuxInfo 1/1/N:21,1,22,2,3,4,5,6,17,7,23,18,24,8,19,9,15,11,10,20,12,13,16,14,25,28,26,27,29,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s11;s13;;s17;;s17s19;s15;;s22;s22;d7s8;s13d14;s18s19s23;s16s20;d15;d16;s12s24;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s27;/rC:-.8675,.4975,0;;1.7326,8.8211,0;2.5966,10.3256,0;2.6043,8.3205,0;3.4683,9.8251,0;-.8675,1.5027,0;.8675,1.5027,0;2.8164,-1.2075,0;.8675,.4975,0;1.7332,9.8211,0;3.4766,8.82,0;3.3188,-.3428,0;1.7328,-.0038,0;.866,10.3191,0;4.3135,-.2397,0;2.9506,2.7605,0;3.3595,3.673,0;4.5635,2.5893,0;3.695,2.0905,0;.8637,11.3191,0;4.3484,6.322,0;4.3508,5.322,0;4.3461,7.322,0;0,2.0104,0;2.6488,.4014,0;4.3548,3.572,0;4.7215,.6732,0;.0011,9.8171,0;4.9001,-1.0496,0;4.3438,8.322,0;1.8373,-1.0028,0;-1.3001,.2469,0;0,-.5,0;1.2998,8.5707,0;2.5947,10.8256,0;2.604,7.8205,0;3.9,10.0774,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0199,-1.6642,0;2.6564,2.3562,0;2.518,3.0112,0;2.8841,3.8277,0;3.4627,4.1622,0;5.0391,2.7434,0;4.7661,2.1322,0;3.3232,1.7562,0;1.3637,11.3203,0;.3637,11.3179,0;.8625,11.8191,0;4.8484,6.3232,0;3.8484,6.3208,0;4.8508,5.3232,0;3.8508,5.3208,0;4.8461,7.3231,0;3.8461,7.3208,0;5.2189,.7248,0;4.852,3.6248,0;

Duplicates CHEMBL101634_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p7.sdf

Formula	C₂₄H₂₇N₄O₃S
MW	451.56
InChIKey	DZXOBJYKYJVJJV-UXWGAFTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.2239
PSA	113.86
MR	129.05
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.22685
PM7_Total_Energy_ev	-5112.15788
PM7_Electronic_Energy_ev	-41961.41952
PM7_Dipole_Debye	11.84101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.58
PM7_LUMO_Energy_ev	-3.942
PM7_COSMO_Area_square_ang	485.93
PM7_COSMO_Volue_cubic_ang	539
PM7_Electron_Affinity_ev	3.942
PM7_Ionization_Energy_ev	11.58
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-7.761
PM7_Electronigativity_ev	7.761
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	7.885980754124116
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-1-ium-3-yl]-2-(3-pyridyl)thiazole-4-carboxamide
SMILES	c1cc(cnc1)c2nc(cs2)C(=O)NC3CC[NH+](C3)CCCOc4ccc(cc4)C(=O)C
Canonical_SMILES	O=C(c1csc(n1)c1cccnc1)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C
InChI	1/C24H26N4O3S/c1-17(29)18-5-7-21(8-6-18)31-13-3-11-28-12-9-20(15-28)26-23(30)22-16-32-24(27-22)19-4-2-10-25-14-19/h2,4-8,10,14,16,20H,3,9,11-13,15H2,1H3,(H,26,30)/p+1/fC24H27N4O3S/h26,28H/q+1
InChI_3D	1S/C24H26N4O3S/c1-17(29)18-5-7-21(8-6-18)31-13-3-11-28-12-9-20(15-28)26-23(30)22-16-32-24(27-22)19-4-2-10-25-14-19/h2,4-8,10,14,16,20H,3,9,11-13,15H2,1H3,(H,26,30)/p+1/t20-/m0/s1
AuxInfo	1/1/N:21,1,22,2,3,4,5,6,17,7,23,18,24,8,19,9,15,11,10,20,12,13,16,14,25,28,26,27,29,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s11;s13;;s17;;s17s19;s15;;s22;s22;d7s8;s13d14;s18s19s23;s16s20;d15;d16;s12s24;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s27;/rC:-.8675,.4975,0;;1.7326,8.8211,0;2.5966,10.3256,0;2.6043,8.3205,0;3.4683,9.8251,0;-.8675,1.5027,0;.8675,1.5027,0;2.8164,-1.2075,0;.8675,.4975,0;1.7332,9.8211,0;3.4766,8.82,0;3.3188,-.3428,0;1.7328,-.0038,0;.866,10.3191,0;4.3135,-.2397,0;2.9506,2.7605,0;3.3595,3.673,0;4.5635,2.5893,0;3.695,2.0905,0;.8637,11.3191,0;4.3484,6.322,0;4.3508,5.322,0;4.3461,7.322,0;0,2.0104,0;2.6488,.4014,0;4.3548,3.572,0;4.7215,.6732,0;.0011,9.8171,0;4.9001,-1.0496,0;4.3438,8.322,0;1.8373,-1.0028,0;-1.3001,.2469,0;0,-.5,0;1.2998,8.5707,0;2.5947,10.8256,0;2.604,7.8205,0;3.9,10.0774,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0199,-1.6642,0;2.6564,2.3562,0;2.518,3.0112,0;2.8841,3.8277,0;3.4627,4.1622,0;5.0391,2.7434,0;4.7661,2.1322,0;3.3232,1.7562,0;1.3637,11.3203,0;.3637,11.3179,0;.8625,11.8191,0;4.8484,6.3232,0;3.8484,6.3208,0;4.8508,5.3232,0;3.8508,5.3208,0;4.8461,7.3231,0;3.8461,7.3208,0;5.2189,.7248,0;4.852,3.6248,0;
Duplicates	CHEMBL101634_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p7.sdf