CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189119 (103366)

Formula C₁₆H₁₈O₃S

MW 290.38

InChIKey MVTVBQAXTVEGNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.534

PSA 51.75

MR 79.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.8686

PM7_Total_Energy_ev -3270.65304

PM7_Electronic_Energy_ev -23624.67261

PM7_Dipole_Debye 6.12044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.441

PM7_COSMO_Area_square_ang 295.68

PM7_COSMO_Volue_cubic_ang 348.8

PM7_Electron_Affinity_ev 0.441

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.688346888339699

OPENEYE_Name 2-(3-methoxyphenyl)sulfonyl-1,3,5-trimethyl-benzene

SMILES c1cc(cc(c1)S(=O)(=O)c2c(cc(cc2C)C)C)OC

Canonical_SMILES COc1cccc(c1)S(=O)(=O)c1c(C)cc(cc1C)C

InChI 1/C16H18O3S/c1-11-8-12(2)16(13(3)9-11)20(17,18)15-7-5-6-14(10-15)19-4/h5-10H,1-4H3

InChI_3D 1S/C16H18O3S/c1-11-8-12(2)16(13(3)9-11)20(17,18)15-7-5-6-14(10-15)19-4/h5-10H,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(2,3)(8,9)(12,13)(17,18)/CRV:20.6/rA:38nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s4;d5;s2d6;d3s6;d8s9;s7;s8;s9;;;;s10s16;s11s12d17d18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,1.5027,0;0,6.0208,0;.8675,4.5181,0;-.8675,4.5181,0;.8675,.4975,0;0,2.0104,0;0,4.0104,0;0,7.0208,0;2.3856,3.6476,0;-1.735,4.0207,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,1.7514,0;.5,7.0208,0;-.5,7.0208,0;0,7.5208,0;2.6343,4.0813,0;2.1369,3.2138,0;2.8194,3.3989,0;-1.4863,3.5869,0;-1.9837,4.4544,0;-2.1687,3.7719,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;

Duplicates ChEBI189119

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189119.sdf

Formula	C₁₆H₁₈O₃S
MW	290.38
InChIKey	MVTVBQAXTVEGNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.534
PSA	51.75
MR	79.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.8686
PM7_Total_Energy_ev	-3270.65304
PM7_Electronic_Energy_ev	-23624.67261
PM7_Dipole_Debye	6.12044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.441
PM7_COSMO_Area_square_ang	295.68
PM7_COSMO_Volue_cubic_ang	348.8
PM7_Electron_Affinity_ev	0.441
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.688346888339699
OPENEYE_Name	2-(3-methoxyphenyl)sulfonyl-1,3,5-trimethyl-benzene
SMILES	c1cc(cc(c1)S(=O)(=O)c2c(cc(cc2C)C)C)OC
Canonical_SMILES	COc1cccc(c1)S(=O)(=O)c1c(C)cc(cc1C)C
InChI	1/C16H18O3S/c1-11-8-12(2)16(13(3)9-11)20(17,18)15-7-5-6-14(10-15)19-4/h5-10H,1-4H3
InChI_3D	1S/C16H18O3S/c1-11-8-12(2)16(13(3)9-11)20(17,18)15-7-5-6-14(10-15)19-4/h5-10H,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20/E:(2,3)(8,9)(12,13)(17,18)/CRV:20.6/rA:38nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s4;d5;s2d6;d3s6;d8s9;s7;s8;s9;;;;s10s16;s11s12d17d18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,1.5027,0;0,6.0208,0;.8675,4.5181,0;-.8675,4.5181,0;.8675,.4975,0;0,2.0104,0;0,4.0104,0;0,7.0208,0;2.3856,3.6476,0;-1.735,4.0207,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,1.7514,0;.5,7.0208,0;-.5,7.0208,0;0,7.5208,0;2.6343,4.0813,0;2.1369,3.2138,0;2.8194,3.3989,0;-1.4863,3.5869,0;-1.9837,4.4544,0;-2.1687,3.7719,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;
Duplicates	ChEBI189119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189119.sdf