CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186245_p0_t0 (2528079)

Formula C₂₃H₂₃ClN₄O₄S

MW 486.97

InChIKey WUPUKXOTTKCZIW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.3547

PSA 137.09

MR 135.692

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.08367

PM7_Total_Energy_ev -5504.29418

PM7_Electronic_Energy_ev -46265.28271

PM7_Dipole_Debye 4.8444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 474.48

PM7_COSMO_Volue_cubic_ang 544.84

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.764190809354881

OPENEYE_Name (2~{E},5~{Z})-5-[(2-butyl-4-chloro-1~{H}-imidazol-5-yl)methylene]-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one

SMILES c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4c(nc([nH]4)CCCC)Cl)S3)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2[nH]c(nc2Cl)CCCC)/C1=O

InChI 1/C23H23ClN4O4S/c1-3-4-5-19-26-16(21(24)27-19)12-18-22(31)28(8-9-29)23(33-18)25-14-6-7-15-13(2)10-20(30)32-17(15)11-14/h6-7,10-12,29H,3-5,8-9H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H23ClN4O4S/c1-3-4-5-19-26-16(21(24)27-19)12-18-22(31)28(8-9-29)23(33-18)25-14-6-7-15-13(2)10-20(30)32-17(15)11-14/h6-7,10-12,29H,3-5,8-9H2,1-2H3,(H,26,27)/b18-12-,25-23+

AuxInfo 1/1/N:18,17,20,21,19,2,1,22,23,10,3,16,11,5,4,7,6,12,9,14,8,13,15,33,25,26,24,27,31,29,28,30,32/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;;;s4d10;;s12;s10;;s7w12;s11;;s9;s18;s19s20;;s22;s8d9;s5w15;s7s9;s13s15s22;d13;d14;s6s14;s23;s12s15;s8;s1;s2;s3;s10;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s31;/rC:-.2721,-3.7694,0;-1.0149,-3.099,0;-2.1842,-4.3943,0;-.4745,-4.7488,0;-1.9708,-3.4114,0;-1.4312,-5.0628,0;;.3065,-.9519,0;1.6196,0,0;.0683,-6.402,0;.2718,-5.4166,0;-1.6941,-.3608,0;-2.6717,-.1503,0;-.8885,-6.7161,0;-2.5039,-1.7634,0;-.9512,.3087,0;1.2215,-5.1034,0;3.4943,-2.5466,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;-4.167,-1.1209,0;-5.1617,-1.2243,0;1.3079,-.9519,0;-2.7131,-2.7413,0;.8072,.5907,0;-3.1724,-1.0175,0;-3.0772,.7638,0;-1.0925,-7.695,0;-1.6418,-6.0446,0;-6.1563,-1.3277,0;-1.5861,-1.3552,0;-.2824,-1.7601,0;.2031,-3.6139,0;-.911,-2.6099,0;-2.6595,-4.5494,0;.4413,-6.735,0;-1.0553,.7977,0;1.3781,-5.5782,0;1.0649,-4.6285,0;1.6964,-4.9468,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;-4.2187,-.6236,0;-4.1153,-1.6182,0;-5.11,-1.7216,0;-5.2134,-.727,0;.8064,1.0907,0;-6.3602,-1.7842,0;

Duplicates CHEMBL5186245_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186245_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186245_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186245_p0_t0.sdf

Formula	C₂₃H₂₃ClN₄O₄S
MW	486.97
InChIKey	WUPUKXOTTKCZIW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.3547
PSA	137.09
MR	135.692
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.08367
PM7_Total_Energy_ev	-5504.29418
PM7_Electronic_Energy_ev	-46265.28271
PM7_Dipole_Debye	4.8444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	474.48
PM7_COSMO_Volue_cubic_ang	544.84
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.764190809354881
OPENEYE_Name	(2~{E},5~{Z})-5-[(2-butyl-4-chloro-1~{H}-imidazol-5-yl)methylene]-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4c(nc([nH]4)CCCC)Cl)S3)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2[nH]c(nc2Cl)CCCC)/C1=O
InChI	1/C23H23ClN4O4S/c1-3-4-5-19-26-16(21(24)27-19)12-18-22(31)28(8-9-29)23(33-18)25-14-6-7-15-13(2)10-20(30)32-17(15)11-14/h6-7,10-12,29H,3-5,8-9H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H23ClN4O4S/c1-3-4-5-19-26-16(21(24)27-19)12-18-22(31)28(8-9-29)23(33-18)25-14-6-7-15-13(2)10-20(30)32-17(15)11-14/h6-7,10-12,29H,3-5,8-9H2,1-2H3,(H,26,27)/b18-12-,25-23+
AuxInfo	1/1/N:18,17,20,21,19,2,1,22,23,10,3,16,11,5,4,7,6,12,9,14,8,13,15,33,25,26,24,27,31,29,28,30,32/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;;;s4d10;;s12;s10;;s7w12;s11;;s9;s18;s19s20;;s22;s8d9;s5w15;s7s9;s13s15s22;d13;d14;s6s14;s23;s12s15;s8;s1;s2;s3;s10;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s31;/rC:-.2721,-3.7694,0;-1.0149,-3.099,0;-2.1842,-4.3943,0;-.4745,-4.7488,0;-1.9708,-3.4114,0;-1.4312,-5.0628,0;;.3065,-.9519,0;1.6196,0,0;.0683,-6.402,0;.2718,-5.4166,0;-1.6941,-.3608,0;-2.6717,-.1503,0;-.8885,-6.7161,0;-2.5039,-1.7634,0;-.9512,.3087,0;1.2215,-5.1034,0;3.4943,-2.5466,0;2.5711,.3078,0;3.1866,-1.5952,0;2.8788,-.6437,0;-4.167,-1.1209,0;-5.1617,-1.2243,0;1.3079,-.9519,0;-2.7131,-2.7413,0;.8072,.5907,0;-3.1724,-1.0175,0;-3.0772,.7638,0;-1.0925,-7.695,0;-1.6418,-6.0446,0;-6.1563,-1.3277,0;-1.5861,-1.3552,0;-.2824,-1.7601,0;.2031,-3.6139,0;-.911,-2.6099,0;-2.6595,-4.5494,0;.4413,-6.735,0;-1.0553,.7977,0;1.3781,-5.5782,0;1.0649,-4.6285,0;1.6964,-4.9468,0;3.0186,-2.7005,0;3.9701,-2.3928,0;3.6482,-3.0224,0;3.0468,.4616,0;2.4172,.7835,0;3.6623,-1.4413,0;2.7108,-1.7491,0;2.4031,-.7976,0;3.3546,-.4898,0;-4.2187,-.6236,0;-4.1153,-1.6182,0;-5.11,-1.7216,0;-5.2134,-.727,0;.8064,1.0907,0;-6.3602,-1.7842,0;
Duplicates	CHEMBL5186245_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186245_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186245_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186245_p0_t0.sdf