CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186536 (2528391)

Formula C₁₈H₁₅Cl₂N₃O₂S

MW 408.3

InChIKey CLNGGDFKSABYTC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.1512

PSA 93.32

MR 103.544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.61

PM7_Total_Energy_ev -4272.08162

PM7_Electronic_Energy_ev -34528.67093

PM7_Dipole_Debye 7.90688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 342.45

PM7_COSMO_Volue_cubic_ang 456.75

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.2847825855370347

OPENEYE_Name ~{N}-[(3,4-dichlorophenyl)methyl]-2-[[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

SMILES c1cc(ccc1c2nnc(o2)SCC(=O)NCc3ccc(c(c3)Cl)Cl)C

Canonical_SMILES O=C(CSc1nnc(o1)c1ccc(cc1)C)NCc1ccc(c(c1)Cl)Cl

InChI 1/C18H15Cl2N3O2S/c1-11-2-5-13(6-3-11)17-22-23-18(25-17)26-10-16(24)21-9-12-4-7-14(19)15(20)8-12/h2-8H,9-10H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C18H15Cl2N3O2S/c1-11-2-5-13(6-3-11)17-22-23-18(25-17)26-10-16(24)21-9-12-4-7-14(19)15(20)8-12/h2-8H,9-10H2,1H3,(H,21,24)

AuxInfo 1/1/N:16,3,4,5,1,2,6,7,17,18,9,10,8,11,12,15,13,14,25,26,21,19,20,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOSClClHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8;;;s9;s10;s15;d13;d14s19;s15s17;d15;s13s14;s14s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s21;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.1272,-4.3256,0;-5.8672,-4.9983,0;-6.2907,-3.0383,0;.9515,.3077,0;2.8644,.9263,0;-5.3341,-3.3472,0;-6.8238,-4.6894,0;-7.0404,-3.7079,0;;-1.6198,0,0;-4.0567,-1.0302,0;3.8159,1.2339,0;-4.5913,-2.6777,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.8484,-2.0083,0;-5.0079,-.7216,0;-.8125,.5908,0;-2.571,.3086,0;-7.5637,-5.3621,0;-7.992,-3.4006,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.6514,-4.4792,0;-5.7616,-5.487,0;-6.3942,-2.5492,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.6486,.0106,0;-2.9791,-.7322,0;-3.3728,-2.1626,0;

Duplicates CHEMBL5186536

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186536.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186536.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186536.sdf

Formula	C₁₈H₁₅Cl₂N₃O₂S
MW	408.3
InChIKey	CLNGGDFKSABYTC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.1512
PSA	93.32
MR	103.544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.61
PM7_Total_Energy_ev	-4272.08162
PM7_Electronic_Energy_ev	-34528.67093
PM7_Dipole_Debye	7.90688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	342.45
PM7_COSMO_Volue_cubic_ang	456.75
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.2847825855370347
OPENEYE_Name	~{N}-[(3,4-dichlorophenyl)methyl]-2-[[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1cc(ccc1c2nnc(o2)SCC(=O)NCc3ccc(c(c3)Cl)Cl)C
Canonical_SMILES	O=C(CSc1nnc(o1)c1ccc(cc1)C)NCc1ccc(c(c1)Cl)Cl
InChI	1/C18H15Cl2N3O2S/c1-11-2-5-13(6-3-11)17-22-23-18(25-17)26-10-16(24)21-9-12-4-7-14(19)15(20)8-12/h2-8H,9-10H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C18H15Cl2N3O2S/c1-11-2-5-13(6-3-11)17-22-23-18(25-17)26-10-16(24)21-9-12-4-7-14(19)15(20)8-12/h2-8H,9-10H2,1H3,(H,21,24)
AuxInfo	1/1/N:16,3,4,5,1,2,6,7,17,18,9,10,8,11,12,15,13,14,25,26,21,19,20,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOSClClHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;s8;;;s9;s10;s15;d13;d14s19;s15s17;d15;s13s14;s14s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s21;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.1272,-4.3256,0;-5.8672,-4.9983,0;-6.2907,-3.0383,0;.9515,.3077,0;2.8644,.9263,0;-5.3341,-3.3472,0;-6.8238,-4.6894,0;-7.0404,-3.7079,0;;-1.6198,0,0;-4.0567,-1.0302,0;3.8159,1.2339,0;-4.5913,-2.6777,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.8484,-2.0083,0;-5.0079,-.7216,0;-.8125,.5908,0;-2.571,.3086,0;-7.5637,-5.3621,0;-7.992,-3.4006,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.6514,-4.4792,0;-5.7616,-5.487,0;-6.3942,-2.5492,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.6486,.0106,0;-2.9791,-.7322,0;-3.3728,-2.1626,0;
Duplicates	CHEMBL5186536
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186536.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186536.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186536.sdf