CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190966 (2533229)

Formula C₁₇H₁₃Cl₂N₃O₃S

MW 410.27

InChIKey MNKUBJOAAXNNSE-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.5484

PSA 113.55

MR 100.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.6873

PM7_Total_Energy_ev -4417.32981

PM7_Electronic_Energy_ev -34737.56678

PM7_Dipole_Debye 8.35566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 336.21

PM7_COSMO_Volue_cubic_ang 445.97

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -5.167

PM7_Electronigativity_ev 5.167

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 3.358225031446541

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

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

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

InChI 1/C17H13Cl2N3O3S/c18-13-6-1-10(7-14(13)19)8-20-15(24)9-26-17-22-21-16(25-17)11-2-4-12(23)5-3-11/h1-7,23H,8-9H2,(H,20,24)/f/h20H

InChI_3D 1S/C17H13Cl2N3O3S/c18-13-6-1-10(7-14(13)19)8-20-15(24)9-26-17-22-21-16(25-17)11-2-4-12(23)5-3-11/h1-7,23H,8-9H2,(H,20,24)

AuxInfo 1/1/N:3,1,2,4,5,6,7,16,17,9,8,10,11,12,15,13,14,25,26,20,18,19,23,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;;s9;s15;d13;d14s18;s15s16;d15;s13s14;s10;s14s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s23;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-5.1272,-4.3256,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.8672,-4.9983,0;-6.2907,-3.0383,0;.9515,.3077,0;-5.3341,-3.3472,0;2.8644,.9263,0;-6.8238,-4.6894,0;-7.0404,-3.7079,0;;-1.6198,0,0;-4.0567,-1.0302,0;-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;3.8159,1.2339,0;-2.571,.3086,0;-7.5637,-5.3621,0;-7.992,-3.4006,0;.7863,1.6207,0;1.5864,-.8534,0;-4.6514,-4.4792,0;2.2176,2.0847,0;3.0183,-.3916,0;-5.7616,-5.487,0;-6.3942,-2.5492,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.6486,.0106,0;-2.9791,-.7322,0;-3.3728,-2.1626,0;3.9205,1.7229,0;

Duplicates CHEMBL5190966

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190966.sdf

Formula	C₁₇H₁₃Cl₂N₃O₃S
MW	410.27
InChIKey	MNKUBJOAAXNNSE-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.5484
PSA	113.55
MR	100.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.6873
PM7_Total_Energy_ev	-4417.32981
PM7_Electronic_Energy_ev	-34737.56678
PM7_Dipole_Debye	8.35566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	336.21
PM7_COSMO_Volue_cubic_ang	445.97
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-5.167
PM7_Electronigativity_ev	5.167
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	3.358225031446541
OPENEYE_Name	~{N}-[(3,4-dichlorophenyl)methyl]-2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1cc(ccc1c2nnc(o2)SCC(=O)NCc3ccc(c(c3)Cl)Cl)O
Canonical_SMILES	O=C(CSc1nnc(o1)c1ccc(cc1)O)NCc1ccc(c(c1)Cl)Cl
InChI	1/C17H13Cl2N3O3S/c18-13-6-1-10(7-14(13)19)8-20-15(24)9-26-17-22-21-16(25-17)11-2-4-12(23)5-3-11/h1-7,23H,8-9H2,(H,20,24)/f/h20H
InChI_3D	1S/C17H13Cl2N3O3S/c18-13-6-1-10(7-14(13)19)8-20-15(24)9-26-17-22-21-16(25-17)11-2-4-12(23)5-3-11/h1-7,23H,8-9H2,(H,20,24)
AuxInfo	1/1/N:3,1,2,4,5,6,7,16,17,9,8,10,11,12,15,13,14,25,26,20,18,19,23,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;;s9;s15;d13;d14s18;s15s16;d15;s13s14;s10;s14s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s23;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-5.1272,-4.3256,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.8672,-4.9983,0;-6.2907,-3.0383,0;.9515,.3077,0;-5.3341,-3.3472,0;2.8644,.9263,0;-6.8238,-4.6894,0;-7.0404,-3.7079,0;;-1.6198,0,0;-4.0567,-1.0302,0;-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;3.8159,1.2339,0;-2.571,.3086,0;-7.5637,-5.3621,0;-7.992,-3.4006,0;.7863,1.6207,0;1.5864,-.8534,0;-4.6514,-4.4792,0;2.2176,2.0847,0;3.0183,-.3916,0;-5.7616,-5.487,0;-6.3942,-2.5492,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.6486,.0106,0;-2.9791,-.7322,0;-3.3728,-2.1626,0;3.9205,1.7229,0;
Duplicates	CHEMBL5190966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190966.sdf