CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195704 (2538434)

Formula C₁₈H₁₆ClN₃O₃S

MW 389.86

InChIKey WTUZRTUZLKTAHC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 4

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 4.44

logP 4.5808

PSA 112.58

MR 100.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.02886

PM7_Total_Energy_ev -4312.26827

PM7_Electronic_Energy_ev -30758.74878

PM7_Dipole_Debye 3.43462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 392.7

PM7_COSMO_Volue_cubic_ang 428.74

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 3.5781246337113006

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

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

Canonical_SMILES ONC(=O)CCCOc1cccc(c1)c1nnc(s1)c1ccccc1Cl

InChI 1/C18H16ClN3O3S/c19-15-8-2-1-7-14(15)18-21-20-17(26-18)12-5-3-6-13(11-12)25-10-4-9-16(23)22-24/h1-3,5-8,11,24H,4,9-10H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H16ClN3O3S/c19-15-8-2-1-7-14(15)18-21-20-17(26-18)12-5-3-6-13(11-12)25-10-4-9-16(23)22-24/h1-3,5-8,11,24H,4,9-10H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,17,5,6,4,7,16,18,8,9,11,10,12,15,13,14,26,19,20,21,22,23,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;s9;s10;;s15;s16;s17;d13;d14s19;s15;d15;s21;s11s18;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s23;/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;7.2036,.5073,0;6.2526,.1982,0;5.3015,-.1108,0;4.3505,-.4199,0;-.3118,-.9518,0;-1.3133,-.9518,0;7.4115,1.4854,0;7.9468,-.1618,0;8.3625,1.7945,0;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;6.4071,-.2773,0;6.0981,.6737,0;5.4561,-.5864,0;5.147,.3647,0;4.505,-.8954,0;4.196,.0556,0;7.0399,1.82,0;8.4665,2.2836,0;

Duplicates CHEMBL5195704

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195704.sdf

Formula	C₁₈H₁₆ClN₃O₃S
MW	389.86
InChIKey	WTUZRTUZLKTAHC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	4
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	4.44
logP	4.5808
PSA	112.58
MR	100.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.02886
PM7_Total_Energy_ev	-4312.26827
PM7_Electronic_Energy_ev	-30758.74878
PM7_Dipole_Debye	3.43462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	392.7
PM7_COSMO_Volue_cubic_ang	428.74
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	3.5781246337113006
OPENEYE_Name	4-[3-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]phenoxy]butanehydroxamic acid
SMILES	c1ccc(c(c1)c2nnc(s2)c3cccc(c3)OCCCC(=O)NO)Cl
Canonical_SMILES	ONC(=O)CCCOc1cccc(c1)c1nnc(s1)c1ccccc1Cl
InChI	1/C18H16ClN3O3S/c19-15-8-2-1-7-14(15)18-21-20-17(26-18)12-5-3-6-13(11-12)25-10-4-9-16(23)22-24/h1-3,5-8,11,24H,4,9-10H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H16ClN3O3S/c19-15-8-2-1-7-14(15)18-21-20-17(26-18)12-5-3-6-13(11-12)25-10-4-9-16(23)22-24/h1-3,5-8,11,24H,4,9-10H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,17,5,6,4,7,16,18,8,9,11,10,12,15,13,14,26,19,20,21,22,23,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;s9;s10;;s15;s16;s17;d13;d14s19;s15;d15;s21;s11s18;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s23;/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;7.2036,.5073,0;6.2526,.1982,0;5.3015,-.1108,0;4.3505,-.4199,0;-.3118,-.9518,0;-1.3133,-.9518,0;7.4115,1.4854,0;7.9468,-.1618,0;8.3625,1.7945,0;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;6.4071,-.2773,0;6.0981,.6737,0;5.4561,-.5864,0;5.147,.3647,0;4.505,-.8954,0;4.196,.0556,0;7.0399,1.82,0;8.4665,2.2836,0;
Duplicates	CHEMBL5195704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195704.sdf