CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195858_t1 (2538594)

Formula C₁₇H₁₀BrFN₂O₂S

MW 405.24

InChIKey ZABILSKPUMMPEM-PKSOQXRJNA-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 -13.83644

PM7_Total_Energy_ev -4049.48931

PM7_Electronic_Energy_ev -26248.2037

PM7_Dipole_Debye 3.31455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -1.607

PM7_COSMO_Area_square_ang 350.03

PM7_COSMO_Volue_cubic_ang 384.17

PM7_Electron_Affinity_ev 1.607

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 3.7660738683698973

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

SMILES c1cc(cc2c1nc([nH]2)SCc3cc4cc(ccc4oc3=O)Br)F

Canonical_SMILES Fc1ccc2c(c1)[nH]c(n2)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/h21H

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;s8s13;s9d13;d16;s10s16;s11;s13s17;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s18;/rC:.868,-.4979,0;6.796,4.8466,0;;6.2855,5.7132,0;4.7844,4.8411,0;.868,1.5137,0;5.2833,3.9745,0;1.736,1.0058,0;1.736,-.0013,0;6.2902,3.9758,0;0,1.0058,0;5.2798,5.7105,0;3.2858,.5022,0;4.7837,3.1065,0;5.2857,2.2344,0;6.2927,2.2358,0;4.7857,1.3683,0;2.6938,1.3168,0;2.6938,-.3126,0;6.793,1.37,0;6.7978,3.1094,0;-.8675,1.5033,0;4.2858,.5023,0;4.7762,6.5744,0;.8677,-.9979,0;7.296,4.8481,0;-.4327,-.2506,0;6.533,6.1477,0;4.2844,4.84,0;.868,2.0137,0;4.2837,3.1065,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;

Duplicates CHEMBL5195858_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t1.sdf

Formula	C₁₇H₁₀BrFN₂O₂S
MW	405.24
InChIKey	ZABILSKPUMMPEM-PKSOQXRJNA-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	-13.83644
PM7_Total_Energy_ev	-4049.48931
PM7_Electronic_Energy_ev	-26248.2037
PM7_Dipole_Debye	3.31455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-1.607
PM7_COSMO_Area_square_ang	350.03
PM7_COSMO_Volue_cubic_ang	384.17
PM7_Electron_Affinity_ev	1.607
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	3.7660738683698973
OPENEYE_Name	6-bromo-3-[(6-fluoro-1~{H}-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
SMILES	c1cc(cc2c1nc([nH]2)SCc3cc4cc(ccc4oc3=O)Br)F
Canonical_SMILES	Fc1ccc2c(c1)[nH]c(n2)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/h21H
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;s8s13;s9d13;d16;s10s16;s11;s13s17;s12;s1;s2;s3;s4;s5;s6;s14;s17;s17;s18;/rC:.868,-.4979,0;6.796,4.8466,0;;6.2855,5.7132,0;4.7844,4.8411,0;.868,1.5137,0;5.2833,3.9745,0;1.736,1.0058,0;1.736,-.0013,0;6.2902,3.9758,0;0,1.0058,0;5.2798,5.7105,0;3.2858,.5022,0;4.7837,3.1065,0;5.2857,2.2344,0;6.2927,2.2358,0;4.7857,1.3683,0;2.6938,1.3168,0;2.6938,-.3126,0;6.793,1.37,0;6.7978,3.1094,0;-.8675,1.5033,0;4.2858,.5023,0;4.7762,6.5744,0;.8677,-.9979,0;7.296,4.8481,0;-.4327,-.2506,0;6.533,6.1477,0;4.2844,4.84,0;.868,2.0137,0;4.2837,3.1065,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;
Duplicates	CHEMBL5195858_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195858_t1.sdf