CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195008 (108211)

Formula C₁₄H₁₄ClNO₂S

MW 295.78

InChIKey ZLSVDRZOHUGDIR-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.9871

PSA 67.54

MR 78.4062

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.96155

PM7_Total_Energy_ev -3128.21276

PM7_Electronic_Energy_ev -19617.95347

PM7_Dipole_Debye 2.64197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 315.5

PM7_COSMO_Volue_cubic_ang 341.99

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.5835247133373564

OPENEYE_Name ~{N}-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide

SMILES c1cc(oc1)C(=O)NCCSCc2ccc(cc2)Cl

Canonical_SMILES Clc1ccc(cc1)CSCCNC(=O)c1ccco1

InChI 1/C14H14ClNO2S/c15-12-5-3-11(4-6-12)10-19-9-7-16-14(17)13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)10-19-9-7-16-14(17)13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)

AuxInfo 1/1/N:1,6,2,3,4,5,13,7,14,12,8,9,10,11,19,15,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;s8;;s13;s11s13;d11;s7s10;s12s14;s9;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;/rC:;7.438,4.7542,0;7.9718,3.1034,0;8.3944,5.0635,0;8.9282,3.4127,0;1.0015,0,0;-.3065,.9518,0;7.2315,3.7758,0;9.1444,4.3943,0;1.3133,.9518,0;2.2648,1.2595,0;6.28,3.4681,0;3.4256,2.545,0;4.377,2.8527,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;5.3285,3.1604,0;10.0959,4.702,0;-.2944,-.4041,0;7.0664,5.0888,0;7.8664,2.6146,0;8.4976,5.5528,0;9.2983,3.0765,0;1.2949,-.4049,0;-.7821,1.1061,0;6.4339,2.9923,0;6.1262,3.9438,0;3.5794,2.0693,0;3.2717,3.0208,0;4.2232,3.3285,0;4.5309,2.377,0;2.103,2.5724,0;

Duplicates ChEBI195008

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195008.sdf

Formula	C₁₄H₁₄ClNO₂S
MW	295.78
InChIKey	ZLSVDRZOHUGDIR-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.9871
PSA	67.54
MR	78.4062
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.96155
PM7_Total_Energy_ev	-3128.21276
PM7_Electronic_Energy_ev	-19617.95347
PM7_Dipole_Debye	2.64197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	315.5
PM7_COSMO_Volue_cubic_ang	341.99
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.5835247133373564
OPENEYE_Name	~{N}-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)NCCSCc2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)CSCCNC(=O)c1ccco1
InChI	1/C14H14ClNO2S/c15-12-5-3-11(4-6-12)10-19-9-7-16-14(17)13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)10-19-9-7-16-14(17)13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)
AuxInfo	1/1/N:1,6,2,3,4,5,13,7,14,12,8,9,10,11,19,15,16,17,18/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;s8;;s13;s11s13;d11;s7s10;s12s14;s9;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;/rC:;7.438,4.7542,0;7.9718,3.1034,0;8.3944,5.0635,0;8.9282,3.4127,0;1.0015,0,0;-.3065,.9518,0;7.2315,3.7758,0;9.1444,4.3943,0;1.3133,.9518,0;2.2648,1.2595,0;6.28,3.4681,0;3.4256,2.545,0;4.377,2.8527,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;5.3285,3.1604,0;10.0959,4.702,0;-.2944,-.4041,0;7.0664,5.0888,0;7.8664,2.6146,0;8.4976,5.5528,0;9.2983,3.0765,0;1.2949,-.4049,0;-.7821,1.1061,0;6.4339,2.9923,0;6.1262,3.9438,0;3.5794,2.0693,0;3.2717,3.0208,0;4.2232,3.3285,0;4.5309,2.377,0;2.103,2.5724,0;
Duplicates	ChEBI195008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195008.sdf