CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188676 (2530664)

Formula C₁₈H₁₅Cl₂N₃O₃S

MW 424.3

InChIKey SAIOGHVCNOFWRU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.8514

PSA 102.55

MR 105.07

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.8718

PM7_Total_Energy_ev -4566.88269

PM7_Electronic_Energy_ev -37088.82763

PM7_Dipole_Debye 7.47302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 351.04

PM7_COSMO_Volue_cubic_ang 468.94

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.212364769579451

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

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

Canonical_SMILES COc1ccc(cc1)c1nnc(o1)SCC(=O)NCc1ccc(c(c1)Cl)Cl

InChI 1/C18H15Cl2N3O3S/c1-25-13-5-3-12(4-6-13)17-22-23-18(26-17)27-10-16(24)21-9-11-2-7-14(19)15(20)8-11/h2-8H,9-10H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C18H15Cl2N3O3S/c1-25-13-5-3-12(4-6-13)17-22-23-18(26-17)27-10-16(24)21-9-11-2-7-14(19)15(20)8-11/h2-8H,9-10H2,1H3,(H,21,24)

AuxInfo 1/1/N:16,3,1,2,4,5,6,7,17,18,9,8,10,11,12,15,13,14,26,27,21,19,20,22,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;;;s9;s15;d13;d14s19;s15s17;d15;s13s14;s10s16;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;-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;4.5581,.5638,0;-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;4.223,.1927,0;4.8931,.9349,0;4.9292,.2287,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.6486,.0106,0;-2.9791,-.7322,0;-3.3728,-2.1626,0;

Duplicates CHEMBL5188676

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188676.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188676.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188676.sdf

Formula	C₁₈H₁₅Cl₂N₃O₃S
MW	424.3
InChIKey	SAIOGHVCNOFWRU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.8514
PSA	102.55
MR	105.07
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.8718
PM7_Total_Energy_ev	-4566.88269
PM7_Electronic_Energy_ev	-37088.82763
PM7_Dipole_Debye	7.47302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	351.04
PM7_COSMO_Volue_cubic_ang	468.94
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.212364769579451
OPENEYE_Name	~{N}-[(3,4-dichlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1cc(ccc1c2nnc(o2)SCC(=O)NCc3ccc(c(c3)Cl)Cl)OC
Canonical_SMILES	COc1ccc(cc1)c1nnc(o1)SCC(=O)NCc1ccc(c(c1)Cl)Cl
InChI	1/C18H15Cl2N3O3S/c1-25-13-5-3-12(4-6-13)17-22-23-18(26-17)27-10-16(24)21-9-11-2-7-14(19)15(20)8-11/h2-8H,9-10H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C18H15Cl2N3O3S/c1-25-13-5-3-12(4-6-13)17-22-23-18(26-17)27-10-16(24)21-9-11-2-7-14(19)15(20)8-11/h2-8H,9-10H2,1H3,(H,21,24)
AuxInfo	1/1/N:16,3,1,2,4,5,6,7,17,18,9,8,10,11,12,15,13,14,26,27,21,19,20,22,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;;;s9;s15;d13;d14s19;s15s17;d15;s13s14;s10s16;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;-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;4.5581,.5638,0;-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;4.223,.1927,0;4.8931,.9349,0;4.9292,.2287,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.6486,.0106,0;-2.9791,-.7322,0;-3.3728,-2.1626,0;
Duplicates	CHEMBL5188676
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188676.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188676.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188676.sdf