CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18312 (6948)

Formula C₇H₈O₄S

MW 188.2

InChIKey VVQVMHASNBSOOC-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.5064

PSA 82.98

MR 42.4286

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.87955

PM7_Total_Energy_ev -2325.59931

PM7_Electronic_Energy_ev -11244.63082

PM7_Dipole_Debye 5.47312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.256

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 196.02

PM7_COSMO_Volue_cubic_ang 197.36

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 10.256

PM7_Energy_Gap_ev 9.564

PM7_Global_Hardness_ev 4.782

PM7_Global_Softness_ev 0.20911752404851527

PM7_Chemical_Potential_ev -5.474

PM7_Electronigativity_ev 5.474

PM7_Back_Donation_Energy_ev -1.1955

PM7_Electrophilicity_ev 3.133069427017984

OPENEYE_Name 4-(hydroxymethyl)benzenesulfonic acid

SMILES c1cc(ccc1CO)S(=O)(=O)O

Canonical_SMILES OCc1ccc(cc1)S(=O)(=O)O

InChI 1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/f/h9H

InChI_3D 1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,10,8,9,11,12/E:(1,2)(3,4)(9,10,11)/F:1,2,3,4,7,5,6,10,11,8,9,12/E:(1,2)(3,4)(10,11)/CRV:12.6/rA:20nCCCCCCCOOOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s7;;s6d8d9s11;s1;s2;s3;s4;s7;s7;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;0,-2,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;-.433,4.2604,0;

Duplicates ChEBI18312

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18312.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18312.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18312.sdf

Formula	C₇H₈O₄S
MW	188.2
InChIKey	VVQVMHASNBSOOC-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.5064
PSA	82.98
MR	42.4286
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.87955
PM7_Total_Energy_ev	-2325.59931
PM7_Electronic_Energy_ev	-11244.63082
PM7_Dipole_Debye	5.47312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.256
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	196.02
PM7_COSMO_Volue_cubic_ang	197.36
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	10.256
PM7_Energy_Gap_ev	9.564
PM7_Global_Hardness_ev	4.782
PM7_Global_Softness_ev	0.20911752404851527
PM7_Chemical_Potential_ev	-5.474
PM7_Electronigativity_ev	5.474
PM7_Back_Donation_Energy_ev	-1.1955
PM7_Electrophilicity_ev	3.133069427017984
OPENEYE_Name	4-(hydroxymethyl)benzenesulfonic acid
SMILES	c1cc(ccc1CO)S(=O)(=O)O
Canonical_SMILES	OCc1ccc(cc1)S(=O)(=O)O
InChI	1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/f/h9H
InChI_3D	1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,10,8,9,11,12/E:(1,2)(3,4)(9,10,11)/F:1,2,3,4,7,5,6,10,11,8,9,12/E:(1,2)(3,4)(10,11)/CRV:12.6/rA:20nCCCCCCCOOOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s7;;s6d8d9s11;s1;s2;s3;s4;s7;s7;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;0,-2,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;-.433,4.2604,0;
Duplicates	ChEBI18312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18312.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18312.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18312.sdf