CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191964 (2534319)

Formula C₂₅H₁₉BrFN₃O₃S

MW 540.41

InChIKey ZFICOVJVZBOYSM-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 6.6659

PSA 108.56

MR 134.406

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.30224

PM7_Total_Energy_ev -5634.59378

PM7_Electronic_Energy_ev -46228.10791

PM7_Dipole_Debye 5.28137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 488.78

PM7_COSMO_Volue_cubic_ang 550.89

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 3.2757729411006573

OPENEYE_Name ~{N}-[6-[3-[[2-(3-bromophenyl)acetyl]amino]-4-fluoro-phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

SMILES c1cc(cc(c1)Br)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3)sc(n4)NC(=O)C5CC5

Canonical_SMILES O=C(Nc1cc(ccc1F)Oc1ccc2c(c1)sc(n2)NC(=O)C1CC1)Cc1cccc(c1)Br

InChI 1/C25H19BrFN3O3S/c26-16-3-1-2-14(10-16)11-23(31)28-21-12-17(6-8-19(21)27)33-18-7-9-20-22(13-18)34-25(29-20)30-24(32)15-4-5-15/h1-3,6-10,12-13,15H,4-5,11H2,(H,28,31)(H,29,30,32)/f/h28,30H

InChI_3D 1S/C25H19BrFN3O3S/c26-16-3-1-2-14(10-16)11-23(31)28-21-12-17(6-8-19(21)27)33-18-7-9-20-22(13-18)34-25(29-20)30-24(32)15-4-5-15/h1-3,6-10,12-13,15H,4-5,11H2,(H,28,31)(H,29,30,32)

AuxInfo 1/1/N:1,2,7,22,23,5,4,6,3,8,25,9,10,11,24,18,14,15,16,12,13,17,21,20,19,34,32,27,26,28,30,29,31,33/E:(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;;s2d8;s3;s9;s5d9;s4d10;s6d13;s10d12;d7s8;;;;;s22;s20s22s23;s11s21;s12d19;s13s21;s19s20;d20;d21;s14s15;s16;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s27;s28;/rC:3.4538,8.7623,0;2.5899,8.2585,0;.868,-.4978,0;;-1.7416,3.7482,0;-1.7446,4.7534,0;4.325,8.261,0;3.4597,6.7572,0;-.0066,3.7533,0;.868,1.5138,0;2.5885,7.2585,0;1.736,-.0012,0;-.0096,4.7585,0;-.8727,3.2532,0;0,1.0058,0;-.8786,5.2636,0;1.736,1.0058,0;4.3324,7.2559,0;3.2858,.5023,0;4.7857,1.3684,0;.8564,6.2585,0;5.9604,2.355,0;6.7267,1.7126,0;5.7857,1.3685,0;1.7224,6.7585,0;2.6938,-.3125,0;.8564,5.2585,0;4.2858,.5024,0;4.2857,2.2344,0;-.0096,6.7585,0;-.8675,1.5032,0;-.8816,6.2636,0;2.6938,1.3169,0;5.1992,6.7571,0;3.4523,9.2623,0;2.1565,8.5079,0;.8677,-.9978,0;-.4327,-.2506,0;-2.1735,3.4963,0;-2.1791,5.0008,0;4.7569,8.5129,0;3.459,6.2572,0;.4267,3.5039,0;.868,2.0138,0;6.2104,2.788,0;5.4906,2.5262,0;6.9772,1.2798,0;7.1095,2.0342,0;5.873,.8761,0;1.9724,6.3255,0;1.4724,7.1915,0;1.2894,5.0085,0;4.5358,.0694,0;

Duplicates CHEMBL5191964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191964.sdf

Formula	C₂₅H₁₉BrFN₃O₃S
MW	540.41
InChIKey	ZFICOVJVZBOYSM-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	6.6659
PSA	108.56
MR	134.406
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.30224
PM7_Total_Energy_ev	-5634.59378
PM7_Electronic_Energy_ev	-46228.10791
PM7_Dipole_Debye	5.28137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	488.78
PM7_COSMO_Volue_cubic_ang	550.89
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	3.2757729411006573
OPENEYE_Name	~{N}-[6-[3-[[2-(3-bromophenyl)acetyl]amino]-4-fluoro-phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILES	c1cc(cc(c1)Br)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3)sc(n4)NC(=O)C5CC5
Canonical_SMILES	O=C(Nc1cc(ccc1F)Oc1ccc2c(c1)sc(n2)NC(=O)C1CC1)Cc1cccc(c1)Br
InChI	1/C25H19BrFN3O3S/c26-16-3-1-2-14(10-16)11-23(31)28-21-12-17(6-8-19(21)27)33-18-7-9-20-22(13-18)34-25(29-20)30-24(32)15-4-5-15/h1-3,6-10,12-13,15H,4-5,11H2,(H,28,31)(H,29,30,32)/f/h28,30H
InChI_3D	1S/C25H19BrFN3O3S/c26-16-3-1-2-14(10-16)11-23(31)28-21-12-17(6-8-19(21)27)33-18-7-9-20-22(13-18)34-25(29-20)30-24(32)15-4-5-15/h1-3,6-10,12-13,15H,4-5,11H2,(H,28,31)(H,29,30,32)
AuxInfo	1/1/N:1,2,7,22,23,5,4,6,3,8,25,9,10,11,24,18,14,15,16,12,13,17,21,20,19,34,32,27,26,28,30,29,31,33/E:(4,5)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;;s2d8;s3;s9;s5d9;s4d10;s6d13;s10d12;d7s8;;;;;s22;s20s22s23;s11s21;s12d19;s13s21;s19s20;d20;d21;s14s15;s16;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s27;s28;/rC:3.4538,8.7623,0;2.5899,8.2585,0;.868,-.4978,0;;-1.7416,3.7482,0;-1.7446,4.7534,0;4.325,8.261,0;3.4597,6.7572,0;-.0066,3.7533,0;.868,1.5138,0;2.5885,7.2585,0;1.736,-.0012,0;-.0096,4.7585,0;-.8727,3.2532,0;0,1.0058,0;-.8786,5.2636,0;1.736,1.0058,0;4.3324,7.2559,0;3.2858,.5023,0;4.7857,1.3684,0;.8564,6.2585,0;5.9604,2.355,0;6.7267,1.7126,0;5.7857,1.3685,0;1.7224,6.7585,0;2.6938,-.3125,0;.8564,5.2585,0;4.2858,.5024,0;4.2857,2.2344,0;-.0096,6.7585,0;-.8675,1.5032,0;-.8816,6.2636,0;2.6938,1.3169,0;5.1992,6.7571,0;3.4523,9.2623,0;2.1565,8.5079,0;.8677,-.9978,0;-.4327,-.2506,0;-2.1735,3.4963,0;-2.1791,5.0008,0;4.7569,8.5129,0;3.459,6.2572,0;.4267,3.5039,0;.868,2.0138,0;6.2104,2.788,0;5.4906,2.5262,0;6.9772,1.2798,0;7.1095,2.0342,0;5.873,.8761,0;1.9724,6.3255,0;1.4724,7.1915,0;1.2894,5.0085,0;4.5358,.0694,0;
Duplicates	CHEMBL5191964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191964.sdf