CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192449_p7 (2534832)

Formula C₂₆H₂₈BrN₄O₂S

MW 540.5

InChIKey HBWBSXPFGOEKLJ-OJESVXOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.87

logP 5.4098

PSA 79.52

MR 148.25

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.98822

PM7_Total_Energy_ev -5298.01056

PM7_Electronic_Energy_ev -49392.6453

PM7_Dipole_Debye 8.0881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.581

PM7_LUMO_Energy_ev -3.745

PM7_COSMO_Area_square_ang 488.91

PM7_COSMO_Volue_cubic_ang 592.41

PM7_Electron_Affinity_ev 3.745

PM7_Ionization_Energy_ev 11.581

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -7.663

PM7_Electronigativity_ev 7.663

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 7.493819423175089

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

SMILES c1ccc(cc1)CN2CC[NH+](CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)Br

Canonical_SMILES CCOC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)C[NH+]1CCN(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/p+1/fC26H28BrN4O2S/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-7.3369,3.9122,0;-6.396,4.2509,0;-7.5198,2.929,0;.7038,-3.2179,0;-.9438,-2.6743,0;-5.6301,3.5998,0;-6.7539,2.2779,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-5.8052,2.61,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-3.3405,1.6531,0;-4.4642,.3314,0;-2.5748,1.0021,0;-3.6985,-.3196,0;4.376,-3.8917,0;-5.0434,1.9623,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-4.2815,1.3145,0;-2.75,.0125,0;2.1176,-2.5134,0;3.7676,-1.9865,0;2.4944,.797,0;-.9074,-5.3325,0;-7.7178,4.2361,0;-6.3067,4.7428,0;-7.991,2.7617,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;-5.1597,3.7691,0;-6.8454,1.7864,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-3.5885,2.0872,0;-2.9557,1.9723,0;-4.7174,-.0998,0;-4.9326,.5063,0;-2.3228,1.4339,0;-2.1054,.8298,0;-3.4529,-.7552,0;-4.0842,-.6378,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-4.7195,2.3432,0;-5.3672,1.5813,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;-2.6673,-.4806,0;

Duplicates CHEMBL5192449_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p7.sdf

Formula	C₂₆H₂₈BrN₄O₂S
MW	540.5
InChIKey	HBWBSXPFGOEKLJ-OJESVXOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.87
logP	5.4098
PSA	79.52
MR	148.25
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.98822
PM7_Total_Energy_ev	-5298.01056
PM7_Electronic_Energy_ev	-49392.6453
PM7_Dipole_Debye	8.0881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.581
PM7_LUMO_Energy_ev	-3.745
PM7_COSMO_Area_square_ang	488.91
PM7_COSMO_Volue_cubic_ang	592.41
PM7_Electron_Affinity_ev	3.745
PM7_Ionization_Energy_ev	11.581
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-7.663
PM7_Electronigativity_ev	7.663
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	7.493819423175089
OPENEYE_Name	ethyl 6-[(4-benzylpiperazin-1-ium-1-yl)methyl]-5-(4-bromophenyl)imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)Br
Canonical_SMILES	CCOC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)C[NH+]1CCN(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/p+1/fC26H28BrN4O2S/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-7.3369,3.9122,0;-6.396,4.2509,0;-7.5198,2.929,0;.7038,-3.2179,0;-.9438,-2.6743,0;-5.6301,3.5998,0;-6.7539,2.2779,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-5.8052,2.61,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-3.3405,1.6531,0;-4.4642,.3314,0;-2.5748,1.0021,0;-3.6985,-.3196,0;4.376,-3.8917,0;-5.0434,1.9623,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-4.2815,1.3145,0;-2.75,.0125,0;2.1176,-2.5134,0;3.7676,-1.9865,0;2.4944,.797,0;-.9074,-5.3325,0;-7.7178,4.2361,0;-6.3067,4.7428,0;-7.991,2.7617,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;-5.1597,3.7691,0;-6.8454,1.7864,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-3.5885,2.0872,0;-2.9557,1.9723,0;-4.7174,-.0998,0;-4.9326,.5063,0;-2.3228,1.4339,0;-2.1054,.8298,0;-3.4529,-.7552,0;-4.0842,-.6378,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-4.7195,2.3432,0;-5.3672,1.5813,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;-2.6673,-.4806,0;
Duplicates	CHEMBL5192449_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192449_p7.sdf