CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195858_t0 (2538593)

Formula C₁₇H₁₀BrFN₂O₂S

MW 405.24

InChIKey ZABILSKPUMMPEM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.8632

PSA 84.19

MR 96.0017

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.40363

PM7_Total_Energy_ev -4049.47042

PM7_Electronic_Energy_ev -26274.26022

PM7_Dipole_Debye 3.98131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -1.607

PM7_COSMO_Area_square_ang 349.94

PM7_COSMO_Volue_cubic_ang 382.99

PM7_Electron_Affinity_ev 1.607

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -5.235

PM7_Electronigativity_ev 5.235

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 3.7769053197353912

OPENEYE_Name 6-bromo-3-[(5-fluoro-1~{H}-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one

SMILES c1cc(cc2c1[nH]c(n2)SCc3cc4cc(ccc4oc3=O)Br)F

Canonical_SMILES Fc1ccc2c(c1)nc([nH]2)SCc1cc2cc(Br)ccc2oc1=O

InChI 1/C17H10BrFN2O2S/c18-11-1-4-15-9(6-11)5-10(16(22)23-15)8-24-17-20-13-3-2-12(19)7-14(13)21-17/h1-7H,8H2,(H,20,21)/f/h20H

InChI_3D 1S/C17H10BrFN2O2S/c18-11-1-4-15-9(6-11)5-10(16(22)23-15)8-24-17-20-13-3-2-12(19)7-14(13)21-17/h1-7H,8H2,(H,20,21)

AuxInfo 1/1/N:4,3,1,2,14,5,6,17,7,15,12,11,9,8,10,16,13,24,22,19,18,20,21,23/F:m/rA:34nCCCCCCCCCCCCCCCCCNNOOFSBrHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d8;s2d7;s3d6;s4d5;;s7;d14;s15;s15;s8d13;s9s13;d16;s10s16;s11;s13s17;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s19;/rC:.868,.5079,0;6.796,3.8408,0;;6.2855,4.7074,0;4.7844,3.8353,0;.868,-1.5037,0;5.2833,2.9687,0;1.736,-1.0071,0;1.736,0,0;6.2902,2.97,0;0,-1.0058,0;5.2798,4.7047,0;3.2858,-.5036,0;4.7837,2.1007,0;5.2857,1.2286,0;6.2927,1.23,0;4.7857,.3625,0;2.6938,-1.3184,0;2.6938,.311,0;6.793,.3642,0;6.7978,2.1036,0;-.8653,-1.507,0;4.2858,-.5035,0;4.7762,5.5686,0;.868,1.0079,0;7.296,3.8423,0;-.4337,.2487,0;6.533,5.1418,0;4.2844,3.8342,0;.8677,-2.0037,0;4.2837,2.1007,0;5.2188,.1125,0;4.3527,.6125,0;2.8483,.7865,0;

Duplicates CHEMBL5195858_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t0.sdf

Formula	C₁₇H₁₀BrFN₂O₂S
MW	405.24
InChIKey	ZABILSKPUMMPEM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.8632
PSA	84.19
MR	96.0017
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.40363
PM7_Total_Energy_ev	-4049.47042
PM7_Electronic_Energy_ev	-26274.26022
PM7_Dipole_Debye	3.98131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-1.607
PM7_COSMO_Area_square_ang	349.94
PM7_COSMO_Volue_cubic_ang	382.99
PM7_Electron_Affinity_ev	1.607
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-5.235
PM7_Electronigativity_ev	5.235
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	3.7769053197353912
OPENEYE_Name	6-bromo-3-[(5-fluoro-1~{H}-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
SMILES	c1cc(cc2c1[nH]c(n2)SCc3cc4cc(ccc4oc3=O)Br)F
Canonical_SMILES	Fc1ccc2c(c1)nc([nH]2)SCc1cc2cc(Br)ccc2oc1=O
InChI	1/C17H10BrFN2O2S/c18-11-1-4-15-9(6-11)5-10(16(22)23-15)8-24-17-20-13-3-2-12(19)7-14(13)21-17/h1-7H,8H2,(H,20,21)/f/h20H
InChI_3D	1S/C17H10BrFN2O2S/c18-11-1-4-15-9(6-11)5-10(16(22)23-15)8-24-17-20-13-3-2-12(19)7-14(13)21-17/h1-7H,8H2,(H,20,21)
AuxInfo	1/1/N:4,3,1,2,14,5,6,17,7,15,12,11,9,8,10,16,13,24,22,19,18,20,21,23/F:m/rA:34nCCCCCCCCCCCCCCCCCNNOOFSBrHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d8;s2d7;s3d6;s4d5;;s7;d14;s15;s15;s8d13;s9s13;d16;s10s16;s11;s13s17;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s19;/rC:.868,.5079,0;6.796,3.8408,0;;6.2855,4.7074,0;4.7844,3.8353,0;.868,-1.5037,0;5.2833,2.9687,0;1.736,-1.0071,0;1.736,0,0;6.2902,2.97,0;0,-1.0058,0;5.2798,4.7047,0;3.2858,-.5036,0;4.7837,2.1007,0;5.2857,1.2286,0;6.2927,1.23,0;4.7857,.3625,0;2.6938,-1.3184,0;2.6938,.311,0;6.793,.3642,0;6.7978,2.1036,0;-.8653,-1.507,0;4.2858,-.5035,0;4.7762,5.5686,0;.868,1.0079,0;7.296,3.8423,0;-.4337,.2487,0;6.533,5.1418,0;4.2844,3.8342,0;.8677,-2.0037,0;4.2837,2.1007,0;5.2188,.1125,0;4.3527,.6125,0;2.8483,.7865,0;
Duplicates	CHEMBL5195858_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t0.sdf