CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195207 (2537893)

Formula C₂₄H₂₂N₂O₅S

MW 450.51

InChIKey XFQIHTLSGRJKNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.9933

PSA 99.53

MR 124.28

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.38561

PM7_Total_Energy_ev -5266.79204

PM7_Electronic_Energy_ev -45349.58608

PM7_Dipole_Debye 2.29168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 432.39

PM7_COSMO_Volue_cubic_ang 526.09

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 3.260856456317115

OPENEYE_Name (~{E})-3-[6-(4-methoxyphenyl)imidazo[2,1-b]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1c2c(n3c(n2)scc3)C=CC(=O)c4cc(c(c(c4)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1nc2n(c1/C=C/C(=O)c1cc(OC)c(c(c1)OC)OC)ccs2

InChI 1/C24H22N2O5S/c1-28-17-7-5-15(6-8-17)22-18(26-11-12-32-24(26)25-22)9-10-19(27)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-14H,1-4H3

InChI_3D 1S/C24H22N2O5S/c1-28-17-7-5-15(6-8-17)22-18(26-11-12-32-24(26)25-22)9-10-19(27)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-14H,1-4H3/b10-9+

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,18,19,16,17,5,6,7,8,9,14,20,10,11,13,12,15,25,26,27,28,29,30,31,32/E:(2,3)(5,6)(7,8)(13,14)(20,21)(29,30)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;d13;;;d16;s14;w18;s8s19;;;;;s13d15;s14s15s16;d20;s9s21;s10s22;s11s23;s12s24;s15s17;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-1.5014,-.8607,0;-1.4935,.8743,0;-2.5066,-.8561,0;-2.4987,.8789,0;2.7669,-4.5568,0;1.4722,-5.7118,0;-1,.0045,0;1.7883,-4.7631,0;-3.0104,.0137,0;3.4361,-5.3068,0;2.1414,-6.4619,0;3.1268,-6.2632,0;;.5842,-.8118,0;1.5413,.493,0;2.4863,-.821,0;3.0782,-.0149,0;.2709,-1.7614,0;.9366,-2.5076,0;.6233,-3.4573,0;-4.5143,-.8455,0;4.7251,-4.1499,0;2.4889,-8.1587,0;4.7716,-6.8059,0;.5915,.8064,0;1.5367,-.5071,0;-.3558,-3.6607,0;-4.0104,.0182,0;4.4145,-5.1005,0;1.8253,-7.4106,0;3.7925,-7.0094,0;2.4944,.797,0;-1.2528,-1.2945,0;-1.241,1.3058,0;-2.7573,-1.2887,0;-2.7455,1.3137,0;2.9228,-4.0817,0;.9825,-5.8129,0;2.6384,-1.2973,0;3.5782,-.0174,0;-.2187,-1.8632,0;1.4262,-2.4059,0;-4.0824,-1.0975,0;-4.9462,-.5936,0;-4.7662,-1.2774,0;4.2498,-3.9946,0;5.2004,-4.3052,0;4.8803,-3.6746,0;2.8629,-7.827,0;2.1148,-8.4905,0;2.8206,-8.5328,0;4.6699,-6.3164,0;4.8733,-7.2954,0;5.2611,-6.7042,0;

Duplicates CHEMBL5195207

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195207.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195207.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195207.sdf

Formula	C₂₄H₂₂N₂O₅S
MW	450.51
InChIKey	XFQIHTLSGRJKNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.9933
PSA	99.53
MR	124.28
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.38561
PM7_Total_Energy_ev	-5266.79204
PM7_Electronic_Energy_ev	-45349.58608
PM7_Dipole_Debye	2.29168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	432.39
PM7_COSMO_Volue_cubic_ang	526.09
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	3.260856456317115
OPENEYE_Name	(~{E})-3-[6-(4-methoxyphenyl)imidazo[2,1-b]thiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1c2c(n3c(n2)scc3)C=CC(=O)c4cc(c(c(c4)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc2n(c1/C=C/C(=O)c1cc(OC)c(c(c1)OC)OC)ccs2
InChI	1/C24H22N2O5S/c1-28-17-7-5-15(6-8-17)22-18(26-11-12-32-24(26)25-22)9-10-19(27)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-14H,1-4H3
InChI_3D	1S/C24H22N2O5S/c1-28-17-7-5-15(6-8-17)22-18(26-11-12-32-24(26)25-22)9-10-19(27)16-13-20(29-2)23(31-4)21(14-16)30-3/h5-14H,1-4H3/b10-9+
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,18,19,16,17,5,6,7,8,9,14,20,10,11,13,12,15,25,26,27,28,29,30,31,32/E:(2,3)(5,6)(7,8)(13,14)(20,21)(29,30)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;d13;;;d16;s14;w18;s8s19;;;;;s13d15;s14s15s16;d20;s9s21;s10s22;s11s23;s12s24;s15s17;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-1.5014,-.8607,0;-1.4935,.8743,0;-2.5066,-.8561,0;-2.4987,.8789,0;2.7669,-4.5568,0;1.4722,-5.7118,0;-1,.0045,0;1.7883,-4.7631,0;-3.0104,.0137,0;3.4361,-5.3068,0;2.1414,-6.4619,0;3.1268,-6.2632,0;;.5842,-.8118,0;1.5413,.493,0;2.4863,-.821,0;3.0782,-.0149,0;.2709,-1.7614,0;.9366,-2.5076,0;.6233,-3.4573,0;-4.5143,-.8455,0;4.7251,-4.1499,0;2.4889,-8.1587,0;4.7716,-6.8059,0;.5915,.8064,0;1.5367,-.5071,0;-.3558,-3.6607,0;-4.0104,.0182,0;4.4145,-5.1005,0;1.8253,-7.4106,0;3.7925,-7.0094,0;2.4944,.797,0;-1.2528,-1.2945,0;-1.241,1.3058,0;-2.7573,-1.2887,0;-2.7455,1.3137,0;2.9228,-4.0817,0;.9825,-5.8129,0;2.6384,-1.2973,0;3.5782,-.0174,0;-.2187,-1.8632,0;1.4262,-2.4059,0;-4.0824,-1.0975,0;-4.9462,-.5936,0;-4.7662,-1.2774,0;4.2498,-3.9946,0;5.2004,-4.3052,0;4.8803,-3.6746,0;2.8629,-7.827,0;2.1148,-8.4905,0;2.8206,-8.5328,0;4.6699,-6.3164,0;4.8733,-7.2954,0;5.2611,-6.7042,0;
Duplicates	CHEMBL5195207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195207.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195207.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195207.sdf