CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192449_p0 (2534831)

Formula C₂₆H₂₇BrN₄O₂S

MW 539.49

InChIKey HBWBSXPFGOEKLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.87

logP 5.1956

PSA 78.32

MR 147.288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.25997

PM7_Total_Energy_ev -5290.29123

PM7_Electronic_Energy_ev -50010.51852

PM7_Dipole_Debye 2.61254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 475.27

PM7_COSMO_Volue_cubic_ang 599.34

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.180968105065666

OPENEYE_Name ethyl 6-[(4-benzylpiperazin-1-yl)methyl]-5-(4-bromophenyl)imidazo[2,1-b]thiazole-3-carboxylate

SMILES c1ccc(cc1)CN2CCN(CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)Br

Canonical_SMILES CCOC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)CN1CCN(CC1)Cc1ccccc1

InChI 1/C26H27BrN4O2S/c1-2-33-25(32)23-18-34-26-28-22(24(31(23)26)20-8-10-21(27)11-9-20)17-30-14-12-29(13-15-30)16-19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3

InChI_3D 1S/C26H27BrN4O2S/c1-2-33-25(32)23-18-34-26-28-22(24(31(23)26)20-8-10-21(27)11-9-20)17-30-14-12-29(13-15-30)16-19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3

AuxInfo 1/0/N:23,26,1,2,3,6,7,4,5,8,9,19,20,21,22,24,25,16,11,10,12,14,17,13,18,15,34,27,29,30,28,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s17;;;s19;s20;;s11;s14;s23;s14d15;s13s15s17;s19s20s24;s21s22s25;d18;s18s26;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-8.0205,.0364,0;-7.5191,.9016,0;-7.527,-.8333,0;.7038,-3.2179,0;-.9438,-2.6743,0;-6.5139,.8971,0;-6.5218,-.8379,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-6.0101,.0273,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-3.5086,.8833,0;-3.5165,-.8514,0;-2.5035,.8788,0;-2.5114,-.856,0;4.376,-3.8917,0;-5.0101,.0227,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-4.0102,.0182,0;-2,.0091,0;2.1176,-2.5134,0;3.7676,-1.9865,0;2.4944,.797,0;-.9074,-5.3325,0;-8.5205,.0387,0;-7.7677,1.3354,0;-7.7796,-1.2648,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;-6.2632,1.3297,0;-6.275,-1.2728,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-3.978,1.0556,0;-3.42,1.3754,0;-3.4324,-1.3443,0;-3.9874,-1.0195,0;-2.5891,1.3714,0;-2.0336,1.0495,0;-2.043,-1.031,0;-2.6014,-1.3478,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-5.0079,.5227,0;-5.0124,-.4773,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;

Duplicates CHEMBL5192449_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p0.sdf

Formula	C₂₆H₂₇BrN₄O₂S
MW	539.49
InChIKey	HBWBSXPFGOEKLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.87
logP	5.1956
PSA	78.32
MR	147.288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.25997
PM7_Total_Energy_ev	-5290.29123
PM7_Electronic_Energy_ev	-50010.51852
PM7_Dipole_Debye	2.61254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	475.27
PM7_COSMO_Volue_cubic_ang	599.34
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.180968105065666
OPENEYE_Name	ethyl 6-[(4-benzylpiperazin-1-yl)methyl]-5-(4-bromophenyl)imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1ccc(cc1)CN2CCN(CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)Br
Canonical_SMILES	CCOC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)CN1CCN(CC1)Cc1ccccc1
InChI	1/C26H27BrN4O2S/c1-2-33-25(32)23-18-34-26-28-22(24(31(23)26)20-8-10-21(27)11-9-20)17-30-14-12-29(13-15-30)16-19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3
InChI_3D	1S/C26H27BrN4O2S/c1-2-33-25(32)23-18-34-26-28-22(24(31(23)26)20-8-10-21(27)11-9-20)17-30-14-12-29(13-15-30)16-19-6-4-3-5-7-19/h3-11,18H,2,12-17H2,1H3
AuxInfo	1/0/N:23,26,1,2,3,6,7,4,5,8,9,19,20,21,22,24,25,16,11,10,12,14,17,13,18,15,34,27,29,30,28,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s17;;;s19;s20;;s11;s14;s23;s14d15;s13s15s17;s19s20s24;s21s22s25;d18;s18s26;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-8.0205,.0364,0;-7.5191,.9016,0;-7.527,-.8333,0;.7038,-3.2179,0;-.9438,-2.6743,0;-6.5139,.8971,0;-6.5218,-.8379,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-6.0101,.0273,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-3.5086,.8833,0;-3.5165,-.8514,0;-2.5035,.8788,0;-2.5114,-.856,0;4.376,-3.8917,0;-5.0101,.0227,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-4.0102,.0182,0;-2,.0091,0;2.1176,-2.5134,0;3.7676,-1.9865,0;2.4944,.797,0;-.9074,-5.3325,0;-8.5205,.0387,0;-7.7677,1.3354,0;-7.7796,-1.2648,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;-6.2632,1.3297,0;-6.275,-1.2728,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-3.978,1.0556,0;-3.42,1.3754,0;-3.4324,-1.3443,0;-3.9874,-1.0195,0;-2.5891,1.3714,0;-2.0336,1.0495,0;-2.043,-1.031,0;-2.6014,-1.3478,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-5.0079,.5227,0;-5.0124,-.4773,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;
Duplicates	CHEMBL5192449_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p0.sdf