CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191866 (2534207)

Formula C₁₇H₁₂Cl₃N₃O₂S

MW 428.72

InChIKey BQVZSYNYRHWMLJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

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 5.46

logP 5.4962

PSA 93.32

MR 103.588

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.9017

PM7_Total_Energy_ev -4375.41359

PM7_Electronic_Energy_ev -34523.66595

PM7_Dipole_Debye 6.38486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 342.51

PM7_COSMO_Volue_cubic_ang 459.21

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.695658835546476

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

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

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

InChI 1/C17H12Cl3N3O2S/c18-12-4-2-11(3-5-12)16-22-23-17(25-16)26-9-15(24)21-8-10-1-6-13(19)14(20)7-10/h1-7H,8-9H2,(H,21,24)/f/h21H

InChI_3D 1S/C17H12Cl3N3O2S/c18-12-4-2-11(3-5-12)16-22-23-17(25-16)26-9-15(24)21-8-10-1-6-13(19)14(20)7-10/h1-7H,8-9H2,(H,21,24)

AuxInfo 1/1/N:3,1,2,4,5,6,7,16,17,9,8,10,11,12,15,13,14,24,25,26,20,18,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOOSClClClHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;;s9;s15;d13;d14s18;s15s16;d15;s13s14;s14s17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;/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;-2.571,.3086,0;3.8159,1.2339,0;-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;

Duplicates CHEMBL5191866

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191866.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191866.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191866.sdf

Formula	C₁₇H₁₂Cl₃N₃O₂S
MW	428.72
InChIKey	BQVZSYNYRHWMLJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
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	5.46
logP	5.4962
PSA	93.32
MR	103.588
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.9017
PM7_Total_Energy_ev	-4375.41359
PM7_Electronic_Energy_ev	-34523.66595
PM7_Dipole_Debye	6.38486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	342.51
PM7_COSMO_Volue_cubic_ang	459.21
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.695658835546476
OPENEYE_Name	2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-~{N}-[(3,4-dichlorophenyl)methyl]acetamide
SMILES	c1cc(ccc1c2nnc(o2)SCC(=O)NCc3ccc(c(c3)Cl)Cl)Cl
Canonical_SMILES	O=C(CSc1nnc(o1)c1ccc(cc1)Cl)NCc1ccc(c(c1)Cl)Cl
InChI	1/C17H12Cl3N3O2S/c18-12-4-2-11(3-5-12)16-22-23-17(25-16)26-9-15(24)21-8-10-1-6-13(19)14(20)7-10/h1-7H,8-9H2,(H,21,24)/f/h21H
InChI_3D	1S/C17H12Cl3N3O2S/c18-12-4-2-11(3-5-12)16-22-23-17(25-16)26-9-15(24)21-8-10-1-6-13(19)14(20)7-10/h1-7H,8-9H2,(H,21,24)
AuxInfo	1/1/N:3,1,2,4,5,6,7,16,17,9,8,10,11,12,15,13,14,24,25,26,20,18,19,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOOSClClClHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;;s9;s15;d13;d14s18;s15s16;d15;s13s14;s14s17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;/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;-2.571,.3086,0;3.8159,1.2339,0;-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;
Duplicates	CHEMBL5191866
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191866.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191866.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191866.sdf