CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110467_m1 (11313)

Formula C₁₁H₁₅ClN₂O₂S

MW 274.76

InChIKey XMOCFKGYZCLOPN-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.9957

PSA 89.65

MR 72.5496

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.42797

PM7_Total_Energy_ev -2960.55592

PM7_Electronic_Energy_ev -19066.78341

PM7_Dipole_Debye 5.4042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 278.87

PM7_COSMO_Volue_cubic_ang 313.83

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.49453688424398

OPENEYE_Name 4-amino-5-chloro-2-methoxy-~{N}-(2-methylsulfanylethyl)benzamide

SMILES c1c(c(cc(c1Cl)N)OC)C(=O)NCCSC

Canonical_SMILES COc1cc(N)c(cc1C(=O)NCCSC)Cl

InChI 1/C11H15ClN2O2S/c1-16-10-6-9(13)8(12)5-7(10)11(15)14-3-4-17-2/h5-6H,3-4,13H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H15ClN2O2S/c1-16-10-6-9(13)8(12)5-7(10)11(15)14-3-4-17-2/h5-6H,3-4,13H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:8,9,10,11,1,2,3,6,4,5,7,17,12,13,14,15,16/F:m/rA:32nCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s10;s4;s7s10;d7;s5s8;s9s11;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;.866,-1.5,0;6.7097,-1.886,0;4.1138,-.3822,0;4.9791,-.8835,0;-1.735,2.0001,0;3.2485,.119,0;2.3803,-1.3797,0;0,-1,0;5.8444,-1.3847,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.4591,-2.3186,0;6.9603,-1.4533,0;7.1424,-2.1366,0;3.8632,-.8149,0;4.3645,.0504,0;4.7285,-1.3161,0;5.2297,-.4508,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.2492,.619,0;

Duplicates CHEMBL110467_m1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110467_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110467_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110467_m1.sdf

Formula	C₁₁H₁₅ClN₂O₂S
MW	274.76
InChIKey	XMOCFKGYZCLOPN-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.9957
PSA	89.65
MR	72.5496
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.42797
PM7_Total_Energy_ev	-2960.55592
PM7_Electronic_Energy_ev	-19066.78341
PM7_Dipole_Debye	5.4042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	278.87
PM7_COSMO_Volue_cubic_ang	313.83
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.49453688424398
OPENEYE_Name	4-amino-5-chloro-2-methoxy-~{N}-(2-methylsulfanylethyl)benzamide
SMILES	c1c(c(cc(c1Cl)N)OC)C(=O)NCCSC
Canonical_SMILES	COc1cc(N)c(cc1C(=O)NCCSC)Cl
InChI	1/C11H15ClN2O2S/c1-16-10-6-9(13)8(12)5-7(10)11(15)14-3-4-17-2/h5-6H,3-4,13H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H15ClN2O2S/c1-16-10-6-9(13)8(12)5-7(10)11(15)14-3-4-17-2/h5-6H,3-4,13H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:8,9,10,11,1,2,3,6,4,5,7,17,12,13,14,15,16/F:m/rA:32nCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;;;s10;s4;s7s10;d7;s5s8;s9s11;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;.866,-1.5,0;6.7097,-1.886,0;4.1138,-.3822,0;4.9791,-.8835,0;-1.735,2.0001,0;3.2485,.119,0;2.3803,-1.3797,0;0,-1,0;5.8444,-1.3847,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;6.4591,-2.3186,0;6.9603,-1.4533,0;7.1424,-2.1366,0;3.8632,-.8149,0;4.3645,.0504,0;4.7285,-1.3161,0;5.2297,-.4508,0;-2.1673,1.7489,0;-1.7365,2.5001,0;3.2492,.619,0;
Duplicates	CHEMBL110467_m1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110467_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110467_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110467_m1.sdf