CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9641 (4418)

Formula C₁₄H₁₃ClO₂S

MW 280.77

InChIKey SAIWYZORPMYQMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.6474

PSA 42.52

MR 73.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.85948

PM7_Total_Energy_ev -2929.22344

PM7_Electronic_Energy_ev -18649.8357

PM7_Dipole_Debye 4.28672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 288.36

PM7_COSMO_Volue_cubic_ang 316.54

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 3.2504601005684304

OPENEYE_Name 1-[4-(chloromethyl)phenyl]sulfonyl-4-methyl-benzene

SMILES c1cc(ccc1C)S(=O)(=O)c2ccc(cc2)CCl

Canonical_SMILES ClCc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C

InChI 1/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3

InChI_3D 1S/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,14,9,10,11,12,18,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:18.6/rA:31nCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s11s12d15d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;0,-1,0;0,7.0208,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.5,7.0208,0;-.5,7.0208,0;

Duplicates ChEBI9641

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9641.sdf

Formula	C₁₄H₁₃ClO₂S
MW	280.77
InChIKey	SAIWYZORPMYQMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.6474
PSA	42.52
MR	73.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.85948
PM7_Total_Energy_ev	-2929.22344
PM7_Electronic_Energy_ev	-18649.8357
PM7_Dipole_Debye	4.28672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	288.36
PM7_COSMO_Volue_cubic_ang	316.54
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	3.2504601005684304
OPENEYE_Name	1-[4-(chloromethyl)phenyl]sulfonyl-4-methyl-benzene
SMILES	c1cc(ccc1C)S(=O)(=O)c2ccc(cc2)CCl
Canonical_SMILES	ClCc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C
InChI	1/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3
InChI_3D	1S/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,14,9,10,11,12,18,15,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:18.6/rA:31nCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s11s12d15d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;0,-1,0;0,7.0208,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.5,7.0208,0;-.5,7.0208,0;
Duplicates	ChEBI9641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9641.sdf