CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195187 (2537872)

Formula C₂₁H₁₅FN₄O₃S

MW 422.43

InChIKey VDZPOQDVXLXDEY-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.2563

PSA 131.59

MR 114.537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.14664

PM7_Total_Energy_ev -5054.19622

PM7_Electronic_Energy_ev -35616.42571

PM7_Dipole_Debye 8.48064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 418.57

PM7_COSMO_Volue_cubic_ang 456.44

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 3.3379109926168993

OPENEYE_Name 4-fluoro-~{N}-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2)NC(=O)Nc3nc4ccc(cc4s3)O)F

Canonical_SMILES O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NC(=O)c1ccc(cc1)F

InChI 1/C21H15FN4O3S/c22-13-3-1-12(2-4-13)19(28)23-14-5-7-15(8-6-14)24-20(29)26-21-25-17-10-9-16(27)11-18(17)30-21/h1-11,27H,(H,23,28)(H2,24,25,26,29)/f/h23-24,26H

InChI_3D 1S/C21H15FN4O3S/c22-13-3-1-12(2-4-13)19(28)23-14-5-7-15(8-6-14)24-20(29)26-21-25-17-10-9-16(27)11-18(17)30-21/h1-11,27H,(H,23,28)(H2,24,25,26,29)

AuxInfo 1/1/N:1,2,9,10,4,5,6,7,8,3,11,12,17,14,15,16,13,18,20,21,19,29,23,24,22,25,28,26,27,30/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d3;d1;s2;;s1d2;s3;s4d5;s6d7;s8d11;s9d10;s11d13;;s12;;s13d19;s14s20;s15s21;s19s21;d20;d21;s16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s25;s28;/rC:7.2881,7.4383,0;8.7907,6.5709,0;.868,-.4978,0;7.7934,3.1111,0;6.2908,3.9785,0;7.2908,2.2405,0;5.7882,3.1079,0;;7.7906,8.3089,0;9.2932,7.4415,0;.868,1.5138,0;7.7906,6.5737,0;1.736,-.0012,0;7.2908,3.9756,0;6.2857,2.2345,0;0,1.0058,0;8.7957,8.3149,0;1.736,1.0058,0;3.2858,.5023,0;7.2907,5.7077,0;4.7857,1.3684,0;2.6938,-.3125,0;7.7907,4.8417,0;5.7857,1.3685,0;4.2858,.5024,0;6.2907,5.7076,0;4.2857,2.2344,0;-.8675,1.5032,0;9.2957,9.1809,0;2.6938,1.3169,0;6.7881,7.4376,0;9.0401,6.1375,0;.8677,-.9978,0;8.2934,3.1118,0;6.0414,4.4118,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;7.5393,8.7411,0;9.7932,7.44,0;.868,2.0138,0;8.2907,4.8417,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL5195187

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195187.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195187.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195187.sdf

Formula	C₂₁H₁₅FN₄O₃S
MW	422.43
InChIKey	VDZPOQDVXLXDEY-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.2563
PSA	131.59
MR	114.537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.14664
PM7_Total_Energy_ev	-5054.19622
PM7_Electronic_Energy_ev	-35616.42571
PM7_Dipole_Debye	8.48064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	418.57
PM7_COSMO_Volue_cubic_ang	456.44
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	3.3379109926168993
OPENEYE_Name	4-fluoro-~{N}-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2)NC(=O)Nc3nc4ccc(cc4s3)O)F
Canonical_SMILES	O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NC(=O)c1ccc(cc1)F
InChI	1/C21H15FN4O3S/c22-13-3-1-12(2-4-13)19(28)23-14-5-7-15(8-6-14)24-20(29)26-21-25-17-10-9-16(27)11-18(17)30-21/h1-11,27H,(H,23,28)(H2,24,25,26,29)/f/h23-24,26H
InChI_3D	1S/C21H15FN4O3S/c22-13-3-1-12(2-4-13)19(28)23-14-5-7-15(8-6-14)24-20(29)26-21-25-17-10-9-16(27)11-18(17)30-21/h1-11,27H,(H,23,28)(H2,24,25,26,29)
AuxInfo	1/1/N:1,2,9,10,4,5,6,7,8,3,11,12,17,14,15,16,13,18,20,21,19,29,23,24,22,25,28,26,27,30/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d3;d1;s2;;s1d2;s3;s4d5;s6d7;s8d11;s9d10;s11d13;;s12;;s13d19;s14s20;s15s21;s19s21;d20;d21;s16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s25;s28;/rC:7.2881,7.4383,0;8.7907,6.5709,0;.868,-.4978,0;7.7934,3.1111,0;6.2908,3.9785,0;7.2908,2.2405,0;5.7882,3.1079,0;;7.7906,8.3089,0;9.2932,7.4415,0;.868,1.5138,0;7.7906,6.5737,0;1.736,-.0012,0;7.2908,3.9756,0;6.2857,2.2345,0;0,1.0058,0;8.7957,8.3149,0;1.736,1.0058,0;3.2858,.5023,0;7.2907,5.7077,0;4.7857,1.3684,0;2.6938,-.3125,0;7.7907,4.8417,0;5.7857,1.3685,0;4.2858,.5024,0;6.2907,5.7076,0;4.2857,2.2344,0;-.8675,1.5032,0;9.2957,9.1809,0;2.6938,1.3169,0;6.7881,7.4376,0;9.0401,6.1375,0;.8677,-.9978,0;8.2934,3.1118,0;6.0414,4.4118,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;7.5393,8.7411,0;9.7932,7.44,0;.868,2.0138,0;8.2907,4.8417,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL5195187
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195187.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195187.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195187.sdf