CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187262 (2529158)

Formula C₁₆H₁₂ClN₃O₃S

MW 361.8

InChIKey XBHGUMIQWKPESF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.8006

PSA 112.58

MR 90.8212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.64506

PM7_Total_Energy_ev -4012.19251

PM7_Electronic_Energy_ev -26707.79722

PM7_Dipole_Debye 6.42164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.613

PM7_COSMO_Area_square_ang 355.75

PM7_COSMO_Volue_cubic_ang 386

PM7_Electron_Affinity_ev 1.613

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.626

PM7_Electronigativity_ev 5.626

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.9436675803638175

OPENEYE_Name 2-[3-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]phenoxy]ethanehydroxamic acid

SMILES c1ccc(c(c1)c2nnc(s2)c3cccc(c3)OCC(=O)NO)Cl

Canonical_SMILES ONC(=O)COc1cccc(c1)c1nnc(s1)c1ccccc1Cl

InChI 1/C16H12ClN3O3S/c17-13-7-2-1-6-12(13)16-19-18-15(24-16)10-4-3-5-11(8-10)23-9-14(21)20-22/h1-8,22H,9H2,(H,20,21)/f/h20H

InChI_3D 1S/C16H12ClN3O3S/c17-13-7-2-1-6-12(13)16-19-18-15(24-16)10-4-3-5-11(8-10)23-9-14(21)20-22/h1-8,22H,9H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,16,9,11,10,12,15,13,14,24,17,18,19,20,21,22,23/F:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;s9;s10;;s15;d13;d14s17;s15;d15;s19;s11s16;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s21;/rC:-4.267,-.0579,0;-4.481,.919,0;2.1124,1.5971,0;-3.3157,-.3665,0;1.1622,1.2853,0;2.8594,.9245,0;-3.7363,1.5941,0;1.6985,-.3649,0;.9515,.3077,0;-2.571,.3086,0;2.6563,-.0599,0;-2.7775,1.2923,0;;-1.6198,0,0;5.3015,-.1108,0;4.3505,-.4199,0;-.3118,-.9518,0;-1.3133,-.9518,0;5.5094,.8673,0;6.0447,-.7799,0;6.4604,1.1764,0;3.3995,-.729,0;-.8125,.5908,0;-2.0366,1.964,0;-4.6374,-.3937,0;-4.9573,1.0712,0;2.2156,2.0863,0;-3.2108,-.8554,0;.7906,1.6198,0;3.3345,1.0805,0;-3.8433,2.0825,0;1.5932,-.8537,0;4.505,-.8954,0;4.196,.0556,0;5.1378,1.2019,0;6.5644,1.6655,0;

Duplicates CHEMBL5187262

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187262.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187262.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187262.sdf

Formula	C₁₆H₁₂ClN₃O₃S
MW	361.8
InChIKey	XBHGUMIQWKPESF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.8006
PSA	112.58
MR	90.8212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.64506
PM7_Total_Energy_ev	-4012.19251
PM7_Electronic_Energy_ev	-26707.79722
PM7_Dipole_Debye	6.42164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.613
PM7_COSMO_Area_square_ang	355.75
PM7_COSMO_Volue_cubic_ang	386
PM7_Electron_Affinity_ev	1.613
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.626
PM7_Electronigativity_ev	5.626
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.9436675803638175
OPENEYE_Name	2-[3-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]phenoxy]ethanehydroxamic acid
SMILES	c1ccc(c(c1)c2nnc(s2)c3cccc(c3)OCC(=O)NO)Cl
Canonical_SMILES	ONC(=O)COc1cccc(c1)c1nnc(s1)c1ccccc1Cl
InChI	1/C16H12ClN3O3S/c17-13-7-2-1-6-12(13)16-19-18-15(24-16)10-4-3-5-11(8-10)23-9-14(21)20-22/h1-8,22H,9H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H12ClN3O3S/c17-13-7-2-1-6-12(13)16-19-18-15(24-16)10-4-3-5-11(8-10)23-9-14(21)20-22/h1-8,22H,9H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,16,9,11,10,12,15,13,14,24,17,18,19,20,21,22,23/F:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;s9;s10;;s15;d13;d14s17;s15;d15;s19;s11s16;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s21;/rC:-4.267,-.0579,0;-4.481,.919,0;2.1124,1.5971,0;-3.3157,-.3665,0;1.1622,1.2853,0;2.8594,.9245,0;-3.7363,1.5941,0;1.6985,-.3649,0;.9515,.3077,0;-2.571,.3086,0;2.6563,-.0599,0;-2.7775,1.2923,0;;-1.6198,0,0;5.3015,-.1108,0;4.3505,-.4199,0;-.3118,-.9518,0;-1.3133,-.9518,0;5.5094,.8673,0;6.0447,-.7799,0;6.4604,1.1764,0;3.3995,-.729,0;-.8125,.5908,0;-2.0366,1.964,0;-4.6374,-.3937,0;-4.9573,1.0712,0;2.2156,2.0863,0;-3.2108,-.8554,0;.7906,1.6198,0;3.3345,1.0805,0;-3.8433,2.0825,0;1.5932,-.8537,0;4.505,-.8954,0;4.196,.0556,0;5.1378,1.2019,0;6.5644,1.6655,0;
Duplicates	CHEMBL5187262
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187262.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187262.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187262.sdf