CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101634_p0 (1743)

Formula C₂₄H₂₆N₄O₃S

MW 450.55

InChIKey DZXOBJYKYJVJJV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.0097

PSA 112.66

MR 128.088

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.24532

PM7_Total_Energy_ev -5105.18338

PM7_Electronic_Energy_ev -41647.61772

PM7_Dipole_Debye 9.16775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 483.28

PM7_COSMO_Volue_cubic_ang 534.73

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -5.391

PM7_Electronigativity_ev 5.391

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 3.8565394108280255

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

SMILES c1cc(cnc1)c2nc(cs2)C(=O)NC3CCN(C3)CCCOc4ccc(cc4)C(=O)C

Canonical_SMILES O=C(c1csc(n1)c1cccnc1)N[C@H]1CCN(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)/f/h26H

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)/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:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;2.2294,-11.2418,0;3.5143,-12.4076,0;2.9048,-10.4973,0;4.1898,-11.6631,0;-.8675,1.5027,0;.8675,1.5027,0;3.3161,-.3449,0;.8675,.4975,0;2.5376,-12.1931,0;3.8884,-10.7042,0;2.8159,-1.2109,0;1.7328,-.0038,0;1.8656,-12.9337,0;3.2214,-2.125,0;2.3887,-4.8402,0;2.3891,-5.8402,0;3.9307,-5.3431,0;3.3419,-4.5329,0;2.171,-13.886,0;3.9495,-8.0592,0;3.6441,-7.1069,0;4.255,-9.0114,0;0,2.0104,0;1.837,-1,0;3.3387,-6.1547,0;2.6324,-2.9332,0;.8883,-12.7221,0;4.2157,-2.231,0;4.5604,-9.9636,0;2.6514,.4026,0;-1.3001,.2469,0;0,-.5,0;1.7405,-11.1367,0;3.6663,-12.8839,0;2.7507,-10.0217,0;4.6781,-11.7704,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8135,-.2942,0;2.2854,-4.351,0;1.8914,-4.8923,0;1.8919,-5.7871,0;2.2833,-6.3289,0;4.3019,-5.6781,0;4.3024,-5.0087,0;3.775,-4.2832,0;2.6472,-13.7333,0;1.6949,-14.0387,0;2.3238,-14.3621,0;3.4734,-8.2119,0;4.4256,-7.9065,0;4.1202,-6.9542,0;3.168,-7.2597,0;3.7788,-9.1641,0;4.7311,-8.8587,0;2.1352,-2.8802,0;

Duplicates CHEMBL101634_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p0.sdf

Formula	C₂₄H₂₆N₄O₃S
MW	450.55
InChIKey	DZXOBJYKYJVJJV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.0097
PSA	112.66
MR	128.088
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.24532
PM7_Total_Energy_ev	-5105.18338
PM7_Electronic_Energy_ev	-41647.61772
PM7_Dipole_Debye	9.16775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	483.28
PM7_COSMO_Volue_cubic_ang	534.73
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-5.391
PM7_Electronigativity_ev	5.391
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	3.8565394108280255
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-(4-acetylphenoxy)propyl]pyrrolidin-3-yl]-2-(3-pyridyl)thiazole-4-carboxamide
SMILES	c1cc(cnc1)c2nc(cs2)C(=O)NC3CCN(C3)CCCOc4ccc(cc4)C(=O)C
Canonical_SMILES	O=C(c1csc(n1)c1cccnc1)N[C@H]1CCN(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)/f/h26H
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)/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:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;2.2294,-11.2418,0;3.5143,-12.4076,0;2.9048,-10.4973,0;4.1898,-11.6631,0;-.8675,1.5027,0;.8675,1.5027,0;3.3161,-.3449,0;.8675,.4975,0;2.5376,-12.1931,0;3.8884,-10.7042,0;2.8159,-1.2109,0;1.7328,-.0038,0;1.8656,-12.9337,0;3.2214,-2.125,0;2.3887,-4.8402,0;2.3891,-5.8402,0;3.9307,-5.3431,0;3.3419,-4.5329,0;2.171,-13.886,0;3.9495,-8.0592,0;3.6441,-7.1069,0;4.255,-9.0114,0;0,2.0104,0;1.837,-1,0;3.3387,-6.1547,0;2.6324,-2.9332,0;.8883,-12.7221,0;4.2157,-2.231,0;4.5604,-9.9636,0;2.6514,.4026,0;-1.3001,.2469,0;0,-.5,0;1.7405,-11.1367,0;3.6663,-12.8839,0;2.7507,-10.0217,0;4.6781,-11.7704,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8135,-.2942,0;2.2854,-4.351,0;1.8914,-4.8923,0;1.8919,-5.7871,0;2.2833,-6.3289,0;4.3019,-5.6781,0;4.3024,-5.0087,0;3.775,-4.2832,0;2.6472,-13.7333,0;1.6949,-14.0387,0;2.3238,-14.3621,0;3.4734,-8.2119,0;4.4256,-7.9065,0;4.1202,-6.9542,0;3.168,-7.2597,0;3.7788,-9.1641,0;4.7311,-8.8587,0;2.1352,-2.8802,0;
Duplicates	CHEMBL101634_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101634_p0.sdf