CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194167 (2536747)

Formula C₁₇H₁₁BrN₂O₂S

MW 387.25

InChIKey ITXYGRSDQKTDKP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

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 4.61

logP 4.7241

PSA 84.19

MR 96.0437

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.58773

PM7_Total_Energy_ev -3597.29724

PM7_Electronic_Energy_ev -24207.32899

PM7_Dipole_Debye 2.71097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -1.531

PM7_COSMO_Area_square_ang 342.6

PM7_COSMO_Volue_cubic_ang 373.55

PM7_Electron_Affinity_ev 1.531

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 3.643265907498248

OPENEYE_Name 3-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-6-bromo-chromen-2-one

SMILES c1ccc2c(c1)nc([nH]2)SCc3cc4cc(ccc4oc3=O)Br

Canonical_SMILES Brc1ccc2c(c1)cc(c(=O)o2)CSc1nc2c([nH]1)cccc2

InChI 1/C17H11BrN2O2S/c18-12-5-6-15-10(8-12)7-11(16(21)22-15)9-23-17-19-13-3-1-2-4-14(13)20-17/h1-8H,9H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H11BrN2O2S/c18-12-5-6-15-10(8-12)7-11(16(21)22-15)9-23-17-19-13-3-1-2-4-14(13)20-17/h1-8H,9H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,6,5,14,7,17,8,15,12,9,10,11,16,13,23,18,19,20,21,22/E:(1,2)(3,4)(13,14)(19,20)/F:2,1,4,3,6,5,14,7,17,8,15,12,10,9,11,16,13,23,19,18,20,21,22/rA:34nCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;;s8;d14;s15;s15;s9d13;s10s13;d16;s11s16;s13s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s17;s17;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.796,4.8466,0;6.2855,5.7132,0;4.7844,4.8411,0;5.2833,3.9745,0;1.736,-.0013,0;1.736,1.0058,0;6.2902,3.9758,0;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,-.3126,0;2.6938,1.3168,0;6.793,1.37,0;6.7978,3.1094,0;4.2858,.5023,0;4.7762,6.5744,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.296,4.8481,0;6.533,6.1476,0;4.2844,4.84,0;4.2837,3.1065,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;

Duplicates CHEMBL5194167

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194167.sdf

Formula	C₁₇H₁₁BrN₂O₂S
MW	387.25
InChIKey	ITXYGRSDQKTDKP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
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	4.61
logP	4.7241
PSA	84.19
MR	96.0437
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.58773
PM7_Total_Energy_ev	-3597.29724
PM7_Electronic_Energy_ev	-24207.32899
PM7_Dipole_Debye	2.71097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-1.531
PM7_COSMO_Area_square_ang	342.6
PM7_COSMO_Volue_cubic_ang	373.55
PM7_Electron_Affinity_ev	1.531
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	3.643265907498248
OPENEYE_Name	3-(1~{H}-benzimidazol-2-ylsulfanylmethyl)-6-bromo-chromen-2-one
SMILES	c1ccc2c(c1)nc([nH]2)SCc3cc4cc(ccc4oc3=O)Br
Canonical_SMILES	Brc1ccc2c(c1)cc(c(=O)o2)CSc1nc2c([nH]1)cccc2
InChI	1/C17H11BrN2O2S/c18-12-5-6-15-10(8-12)7-11(16(21)22-15)9-23-17-19-13-3-1-2-4-14(13)20-17/h1-8H,9H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H11BrN2O2S/c18-12-5-6-15-10(8-12)7-11(16(21)22-15)9-23-17-19-13-3-1-2-4-14(13)20-17/h1-8H,9H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,6,5,14,7,17,8,15,12,9,10,11,16,13,23,18,19,20,21,22/E:(1,2)(3,4)(13,14)(19,20)/F:2,1,4,3,6,5,14,7,17,8,15,12,10,9,11,16,13,23,19,18,20,21,22/rA:34nCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;;s8;d14;s15;s15;s9d13;s10s13;d16;s11s16;s13s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s17;s17;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.796,4.8466,0;6.2855,5.7132,0;4.7844,4.8411,0;5.2833,3.9745,0;1.736,-.0013,0;1.736,1.0058,0;6.2902,3.9758,0;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,-.3126,0;2.6938,1.3168,0;6.793,1.37,0;6.7978,3.1094,0;4.2858,.5023,0;4.7762,6.5744,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.296,4.8481,0;6.533,6.1476,0;4.2844,4.84,0;4.2837,3.1065,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;
Duplicates	CHEMBL5194167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194167.sdf