CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185799 (2527598)

Formula C₁₆H₁₂ClN₃O₃S

MW 361.8

InChIKey BFNMKVBBAQBPGL-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 23.89372

PM7_Total_Energy_ev -4011.98594

PM7_Electronic_Energy_ev -26343.31377

PM7_Dipole_Debye 7.38638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 356.6

PM7_COSMO_Volue_cubic_ang 384.34

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 3.6568781257893406

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

SMILES c1ccc(c(c1)c2nnc(s2)c3ccc(cc3)OCC(=O)NO)Cl

Canonical_SMILES ONC(=O)COc1ccc(cc1)c1nnc(s1)c1ccccc1Cl

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

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

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,16,9,11,10,12,15,13,14,24,17,18,19,20,21,22,23/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;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;-3.3157,-.3665,0;1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-3.7363,1.5941,0;.9515,.3077,0;-2.571,.3086,0;2.8644,.9263,0;-2.7775,1.2923,0;;-1.6198,0,0;4.2344,3.1896,0;4.0251,2.2118,0;-.3118,-.9518,0;-1.3133,-.9518,0;3.4922,3.8598,0;5.1859,3.4973,0;3.7015,4.8377,0;3.8159,1.2339,0;-.8125,.5908,0;-2.0366,1.964,0;-4.6374,-.3937,0;-4.9573,1.0712,0;-3.2108,-.8554,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-3.8433,2.0825,0;4.5141,2.1071,0;3.5362,2.3164,0;3.0165,3.706,0;3.3304,5.1728,0;

Duplicates CHEMBL5185799

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185799.sdf

Formula	C₁₆H₁₂ClN₃O₃S
MW	361.8
InChIKey	BFNMKVBBAQBPGL-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	23.89372
PM7_Total_Energy_ev	-4011.98594
PM7_Electronic_Energy_ev	-26343.31377
PM7_Dipole_Debye	7.38638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	356.6
PM7_COSMO_Volue_cubic_ang	384.34
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	3.6568781257893406
OPENEYE_Name	2-[4-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]phenoxy]ethanehydroxamic acid
SMILES	c1ccc(c(c1)c2nnc(s2)c3ccc(cc3)OCC(=O)NO)Cl
Canonical_SMILES	ONC(=O)COc1ccc(cc1)c1nnc(s1)c1ccccc1Cl
InChI	1/C16H12ClN3O3S/c17-13-4-2-1-3-12(13)16-19-18-15(24-16)10-5-7-11(8-6-10)23-9-14(21)20-22/h1-8,22H,9H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H12ClN3O3S/c17-13-4-2-1-3-12(13)16-19-18-15(24-16)10-5-7-11(8-6-10)23-9-14(21)20-22/h1-8,22H,9H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,16,9,11,10,12,15,13,14,24,17,18,19,20,21,22,23/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;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;-3.3157,-.3665,0;1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-3.7363,1.5941,0;.9515,.3077,0;-2.571,.3086,0;2.8644,.9263,0;-2.7775,1.2923,0;;-1.6198,0,0;4.2344,3.1896,0;4.0251,2.2118,0;-.3118,-.9518,0;-1.3133,-.9518,0;3.4922,3.8598,0;5.1859,3.4973,0;3.7015,4.8377,0;3.8159,1.2339,0;-.8125,.5908,0;-2.0366,1.964,0;-4.6374,-.3937,0;-4.9573,1.0712,0;-3.2108,-.8554,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-3.8433,2.0825,0;4.5141,2.1071,0;3.5362,2.3164,0;3.0165,3.706,0;3.3304,5.1728,0;
Duplicates	CHEMBL5185799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185799.sdf