CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183360 (98172)

Formula C₂₁H₂₅NOS

MW 339.49

InChIKey RBMJDCDHSFOXIV-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 5.8465

PSA 54.4

MR 103.85

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.70096

PM7_Total_Energy_ev -3576.00392

PM7_Electronic_Energy_ev -27052.38945

PM7_Dipole_Debye 4.23664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 385.02

PM7_COSMO_Volue_cubic_ang 425.8

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 2.742356950532248

OPENEYE_Name ~{N}-(4-cyclohexylphenyl)-2-(p-tolylsulfanyl)acetamide

SMILES c1cc(ccc1C2CCCCC2)NC(=O)CSc3ccc(cc3)C

Canonical_SMILES O=C(Nc1ccc(cc1)C1CCCCC1)CSc1ccc(cc1)C

InChI 1/C21H25NOS/c1-16-7-13-20(14-8-16)24-15-21(23)22-19-11-9-18(10-12-19)17-5-3-2-4-6-17/h7-14,17H,2-6,15H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H25NOS/c1-16-7-13-20(14-8-16)24-15-21(23)22-19-11-9-18(10-12-19)17-5-3-2-4-6-17/h7-14,17H,2-6,15H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,14,15,16,17,18,3,4,1,2,5,6,7,8,21,10,19,9,11,12,13,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;s9s17s18;s10;s13;s11s13;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.476,6.0156,0;-2.6085,7.5181,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6055,5.513,0;-1.738,7.0155,0;;-3.4731,7.0156,0;0,2.0104,0;-1.7321,6.0104,0;-.866,3.5104,0;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-4.3391,7.5156,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9094,5.7662,0;-2.6092,8.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.607,5.013,0;-1.3057,7.2668,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-4.5891,7.0826,0;-4.0891,7.9486,0;-4.7721,7.7656,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;

Duplicates ChEBI183360

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183360.sdf

Formula	C₂₁H₂₅NOS
MW	339.49
InChIKey	RBMJDCDHSFOXIV-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	5.8465
PSA	54.4
MR	103.85
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.70096
PM7_Total_Energy_ev	-3576.00392
PM7_Electronic_Energy_ev	-27052.38945
PM7_Dipole_Debye	4.23664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	385.02
PM7_COSMO_Volue_cubic_ang	425.8
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	2.742356950532248
OPENEYE_Name	~{N}-(4-cyclohexylphenyl)-2-(p-tolylsulfanyl)acetamide
SMILES	c1cc(ccc1C2CCCCC2)NC(=O)CSc3ccc(cc3)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C1CCCCC1)CSc1ccc(cc1)C
InChI	1/C21H25NOS/c1-16-7-13-20(14-8-16)24-15-21(23)22-19-11-9-18(10-12-19)17-5-3-2-4-6-17/h7-14,17H,2-6,15H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H25NOS/c1-16-7-13-20(14-8-16)24-15-21(23)22-19-11-9-18(10-12-19)17-5-3-2-4-6-17/h7-14,17H,2-6,15H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,14,15,16,17,18,3,4,1,2,5,6,7,8,21,10,19,9,11,12,13,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;s14;s15;s16;s9s17s18;s10;s13;s11s13;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.476,6.0156,0;-2.6085,7.5181,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6055,5.513,0;-1.738,7.0155,0;;-3.4731,7.0156,0;0,2.0104,0;-1.7321,6.0104,0;-.866,3.5104,0;-1.2953,-3.2875,0;-1.6382,-2.3481,0;-.3113,-3.466,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-4.3391,7.5156,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9094,5.7662,0;-2.6092,8.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.607,5.013,0;-1.3057,7.2668,0;-1.2968,-3.7875,0;-1.7878,-3.3738,0;-2.0712,-2.5981,0;-1.9592,-1.9648,0;.121,-3.7172,0;-.4841,-3.9351,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;-4.5891,7.0826,0;-4.0891,7.9486,0;-4.7721,7.7656,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;
Duplicates	ChEBI183360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183360.sdf