CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189105_m1 (103355)

Formula C₉H₁₂O₃S

MW 200.25

InChIKey LXFQSRIDYRFTJW-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.9393

PSA 62.75

MR 51.1988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.45673

PM7_Total_Energy_ev -2330.7866

PM7_Electronic_Energy_ev -13089.00577

PM7_Dipole_Debye 4.65247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 213.54

PM7_COSMO_Volue_cubic_ang 227.96

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.339

PM7_Global_Hardness_ev 4.6695

PM7_Global_Softness_ev 0.2141556911874933

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.167375

PM7_Electrophilicity_ev 2.6699906039190493

OPENEYE_Name 2,4,6-trimethylbenzenesulfonic acid

SMILES c1c(cc(c(c1C)S(=O)(=O)O)C)C

Canonical_SMILES Cc1cc(C)cc(c1S(=O)(=O)O)C

InChI 1/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)/f/h10H

InChI_3D 1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,13/E:(2,3)(4,5)(7,8)(10,11,12)/F:7,8,9,1,2,3,4,5,6,12,10,11,13/E:(2,3)(4,5)(7,8)(11,12)/CRV:13.6/rA:25nCCCCCCCCCOOOSHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s5;;;;s6d10d11s12;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.3856,2.3732,0;2.3856,2.3732,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,4.2604,0;

Duplicates ChEBI189105_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189105_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189105_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189105_m1.sdf

Formula	C₉H₁₂O₃S
MW	200.25
InChIKey	LXFQSRIDYRFTJW-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.9393
PSA	62.75
MR	51.1988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.45673
PM7_Total_Energy_ev	-2330.7866
PM7_Electronic_Energy_ev	-13089.00577
PM7_Dipole_Debye	4.65247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	213.54
PM7_COSMO_Volue_cubic_ang	227.96
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.339
PM7_Global_Hardness_ev	4.6695
PM7_Global_Softness_ev	0.2141556911874933
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.167375
PM7_Electrophilicity_ev	2.6699906039190493
OPENEYE_Name	2,4,6-trimethylbenzenesulfonic acid
SMILES	c1c(cc(c(c1C)S(=O)(=O)O)C)C
Canonical_SMILES	Cc1cc(C)cc(c1S(=O)(=O)O)C
InChI	1/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)/f/h10H
InChI_3D	1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,13/E:(2,3)(4,5)(7,8)(10,11,12)/F:7,8,9,1,2,3,4,5,6,12,10,11,13/E:(2,3)(4,5)(7,8)(11,12)/CRV:13.6/rA:25nCCCCCCCCCOOOSHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s4;s5;;;;s6d10d11s12;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.3856,2.3732,0;2.3856,2.3732,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,4.2604,0;
Duplicates	ChEBI189105_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189105_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189105_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189105_m1.sdf