CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186975 (2528859)

Formula C₂₀H₂₀ClN₃O₃S

MW 417.91

InChIKey FPLMXPSJXVAIOU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.43

logP 5.361

PSA 112.58

MR 110.049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.21845

PM7_Total_Energy_ev -4612.2037

PM7_Electronic_Energy_ev -33594.63979

PM7_Dipole_Debye 7.26915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 431.87

PM7_COSMO_Volue_cubic_ang 472.21

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -5.188

PM7_Electronigativity_ev 5.188

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.440979800562516

OPENEYE_Name 6-[4-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]phenoxy]hexanehydroxamic acid

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

Canonical_SMILES ONC(=O)CCCCCOc1ccc(cc1)c1nnc(s1)c1ccccc1Cl

InChI 1/C20H20ClN3O3S/c21-17-7-4-3-6-16(17)20-23-22-19(28-20)14-9-11-15(12-10-14)27-13-5-1-2-8-18(25)24-26/h3-4,6-7,9-12,26H,1-2,5,8,13H2,(H,24,25)/f/h24H

InChI_3D 1S/C20H20ClN3O3S/c21-17-7-4-3-6-16(17)20-23-22-19(28-20)14-9-11-15(12-10-14)27-13-5-1-2-8-18(25)24-26/h3-4,6-7,9-12,26H,1-2,5,8,13H2,(H,24,25)

AuxInfo 1/1/N:18,17,1,2,19,3,8,16,4,5,6,7,20,9,11,10,12,15,13,14,28,21,22,23,24,25,26,27/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s9;s10;;s15;s16;s17;s18;s19;d13;d14s21;s15;d15;s23;s11s20;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s25;/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;5.0715,7.1011,0;4.8623,6.1232,0;4.653,5.1454,0;4.4437,4.1675,0;4.2344,3.1896,0;4.0251,2.2118,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.3293,7.7712,0;6.023,7.4088,0;4.5386,8.7491,0;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;5.3512,6.0186,0;4.3733,6.2279,0;5.1419,5.0407,0;4.1641,5.25,0;4.9326,4.0629,0;3.9548,4.2721,0;4.7233,3.085,0;3.7455,3.2943,0;4.5141,2.1071,0;3.5362,2.3164,0;3.8536,7.6174,0;4.1675,9.0842,0;

Duplicates CHEMBL5186975

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186975.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186975.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186975.sdf

Formula	C₂₀H₂₀ClN₃O₃S
MW	417.91
InChIKey	FPLMXPSJXVAIOU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.43
logP	5.361
PSA	112.58
MR	110.049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.21845
PM7_Total_Energy_ev	-4612.2037
PM7_Electronic_Energy_ev	-33594.63979
PM7_Dipole_Debye	7.26915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	431.87
PM7_COSMO_Volue_cubic_ang	472.21
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-5.188
PM7_Electronigativity_ev	5.188
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.440979800562516
OPENEYE_Name	6-[4-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]phenoxy]hexanehydroxamic acid
SMILES	c1ccc(c(c1)c2nnc(s2)c3ccc(cc3)OCCCCCC(=O)NO)Cl
Canonical_SMILES	ONC(=O)CCCCCOc1ccc(cc1)c1nnc(s1)c1ccccc1Cl
InChI	1/C20H20ClN3O3S/c21-17-7-4-3-6-16(17)20-23-22-19(28-20)14-9-11-15(12-10-14)27-13-5-1-2-8-18(25)24-26/h3-4,6-7,9-12,26H,1-2,5,8,13H2,(H,24,25)/f/h24H
InChI_3D	1S/C20H20ClN3O3S/c21-17-7-4-3-6-16(17)20-23-22-19(28-20)14-9-11-15(12-10-14)27-13-5-1-2-8-18(25)24-26/h3-4,6-7,9-12,26H,1-2,5,8,13H2,(H,24,25)
AuxInfo	1/1/N:18,17,1,2,19,3,8,16,4,5,6,7,20,9,11,10,12,15,13,14,28,21,22,23,24,25,26,27/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s9;s10;;s15;s16;s17;s18;s19;d13;d14s21;s15;d15;s23;s11s20;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s25;/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;5.0715,7.1011,0;4.8623,6.1232,0;4.653,5.1454,0;4.4437,4.1675,0;4.2344,3.1896,0;4.0251,2.2118,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.3293,7.7712,0;6.023,7.4088,0;4.5386,8.7491,0;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;5.3512,6.0186,0;4.3733,6.2279,0;5.1419,5.0407,0;4.1641,5.25,0;4.9326,4.0629,0;3.9548,4.2721,0;4.7233,3.085,0;3.7455,3.2943,0;4.5141,2.1071,0;3.5362,2.3164,0;3.8536,7.6174,0;4.1675,9.0842,0;
Duplicates	CHEMBL5186975
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186975.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186975.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186975.sdf