CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191768_p7 (2534104)

Formula C₁₉H₂₁BrN₃O₃S

MW 451.36

InChIKey UJPXYDWDAYNIBY-LYGCUEPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 2.93

logP 3.9863

PSA 85.51

MR 113.23

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.81577

PM7_Total_Energy_ev -4452.9724

PM7_Electronic_Energy_ev -37282.4921

PM7_Dipole_Debye 13.22292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.683

PM7_LUMO_Energy_ev -3.851

PM7_COSMO_Area_square_ang 389.76

PM7_COSMO_Volue_cubic_ang 470.49

PM7_Electron_Affinity_ev 3.851

PM7_Ionization_Energy_ev 11.683

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -7.767

PM7_Electronigativity_ev 7.767

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 7.702539453524004

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

SMILES c1cc(ccc1c2c(nc3n2c(cs3)C(=O)OCC)C[NH+]4CCOCC4)Br

Canonical_SMILES CCOC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)C[NH+]1CCOCC1

InChI 1/C19H20BrN3O3S/c1-2-26-18(24)16-12-27-19-21-15(11-22-7-9-25-10-8-22)17(23(16)19)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3/p+1/fC19H21BrN3O3S/h22H/q+1

InChI_3D 1S/C19H20BrN3O3S/c1-2-26-18(24)16-12-27-19-21-15(11-22-7-9-25-10-8-22)17(23(16)19)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3/p+1

AuxInfo 1/1/N:17,19,1,2,3,4,13,14,15,16,18,10,5,6,8,11,7,12,9,27,20,22,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNN+OOOSBrHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;s13;s14;;s8;s17;s8d9;s7s9s11;s13s14s18;d12;s15s16;s12s19;s9s10;s6;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-3.6899,-.3289,0;-2.5699,.9962,0;-4.4576,.32,0;-3.3377,1.6451,0;4.376,-3.8917,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-2.75,.0125,0;2.1176,-2.5134,0;-4.2854,1.3102,0;3.7676,-1.9865,0;2.4944,.797,0;-.9074,-5.3325,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-3.4406,-.7623,0;-4.0738,-.6493,0;-2.318,1.4281,0;-2.101,.8226,0;-4.7083,-.1127,0;-4.9275,.4908,0;-3.5844,2.0799,0;-2.9529,1.9643,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;-2.6644,-.4801,0;

Duplicates CHEMBL5191768_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p7.sdf

Formula	C₁₉H₂₁BrN₃O₃S
MW	451.36
InChIKey	UJPXYDWDAYNIBY-LYGCUEPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	2.93
logP	3.9863
PSA	85.51
MR	113.23
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.81577
PM7_Total_Energy_ev	-4452.9724
PM7_Electronic_Energy_ev	-37282.4921
PM7_Dipole_Debye	13.22292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.683
PM7_LUMO_Energy_ev	-3.851
PM7_COSMO_Area_square_ang	389.76
PM7_COSMO_Volue_cubic_ang	470.49
PM7_Electron_Affinity_ev	3.851
PM7_Ionization_Energy_ev	11.683
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-7.767
PM7_Electronigativity_ev	7.767
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	7.702539453524004
OPENEYE_Name	ethyl 5-(4-bromophenyl)-6-(morpholin-4-ium-4-ylmethyl)imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)OCC)C[NH+]4CCOCC4)Br
Canonical_SMILES	CCOC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)C[NH+]1CCOCC1
InChI	1/C19H20BrN3O3S/c1-2-26-18(24)16-12-27-19-21-15(11-22-7-9-25-10-8-22)17(23(16)19)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3/p+1/fC19H21BrN3O3S/h22H/q+1
InChI_3D	1S/C19H20BrN3O3S/c1-2-26-18(24)16-12-27-19-21-15(11-22-7-9-25-10-8-22)17(23(16)19)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3/p+1
AuxInfo	1/1/N:17,19,1,2,3,4,13,14,15,16,18,10,5,6,8,11,7,12,9,27,20,22,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNN+OOOSBrHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;s13;s14;;s8;s17;s8d9;s7s9s11;s13s14s18;d12;s15s16;s12s19;s9s10;s6;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-3.6899,-.3289,0;-2.5699,.9962,0;-4.4576,.32,0;-3.3377,1.6451,0;4.376,-3.8917,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-2.75,.0125,0;2.1176,-2.5134,0;-4.2854,1.3102,0;3.7676,-1.9865,0;2.4944,.797,0;-.9074,-5.3325,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-3.4406,-.7623,0;-4.0738,-.6493,0;-2.318,1.4281,0;-2.101,.8226,0;-4.7083,-.1127,0;-4.9275,.4908,0;-3.5844,2.0799,0;-2.9529,1.9643,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;-2.6644,-.4801,0;
Duplicates	CHEMBL5191768_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p7.sdf