CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195016 (108217)

Formula C₈H₁₀ClNO₂S

MW 219.69

InChIKey CRYRIYLKDDYXOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.8609

PSA 54.55

MR 52.9907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.41487

PM7_Total_Energy_ev -2337.84102

PM7_Electronic_Energy_ev -12280.01496

PM7_Dipole_Debye 5.40033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 229.94

PM7_COSMO_Volue_cubic_ang 238.57

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -5.2435

PM7_Electronigativity_ev 5.2435

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.9630663056363833

OPENEYE_Name ~{N}-[(4-chlorophenyl)methyl]methanesulfonamide

SMILES c1cc(ccc1CNS(=O)(=O)C)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)C

InChI 1/C8H10ClNO2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3

InChI_3D 1S/C8H10ClNO2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,13,9,10,11,12/E:(2,3)(4,5)(11,12)/CRV:13.6/rA:23nCCCCCCCCNOOSClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;;;s7s9d10d11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-3,0;0,-1,0;0,-2,0;.366,-3.366,0;1.366,-1.634,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;.5,-1,0;-.5,-1,0;-.433,-2.25,0;

Duplicates ChEBI195016

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195016.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195016.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195016.sdf

Formula	C₈H₁₀ClNO₂S
MW	219.69
InChIKey	CRYRIYLKDDYXOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.8609
PSA	54.55
MR	52.9907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.41487
PM7_Total_Energy_ev	-2337.84102
PM7_Electronic_Energy_ev	-12280.01496
PM7_Dipole_Debye	5.40033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	229.94
PM7_COSMO_Volue_cubic_ang	238.57
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-5.2435
PM7_Electronigativity_ev	5.2435
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.9630663056363833
OPENEYE_Name	~{N}-[(4-chlorophenyl)methyl]methanesulfonamide
SMILES	c1cc(ccc1CNS(=O)(=O)C)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)C
InChI	1/C8H10ClNO2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
InChI_3D	1S/C8H10ClNO2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,13,9,10,11,12/E:(2,3)(4,5)(11,12)/CRV:13.6/rA:23nCCCCCCCCNOOSClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;;;s7s9d10d11;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-3,0;0,-1,0;0,-2,0;.366,-3.366,0;1.366,-1.634,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;.5,-1,0;-.5,-1,0;-.433,-2.25,0;
Duplicates	ChEBI195016
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195016.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195016.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195016.sdf