CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18256 (6916)

Formula C₇H₆O₄S

MW 186.18

InChIKey XSAOGXMGZVFIIE-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.8266

PSA 79.82

MR 41.6883

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.79729

PM7_Total_Energy_ev -2298.20849

PM7_Electronic_Energy_ev -10756.51492

PM7_Dipole_Debye 3.57344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.689

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 190.48

PM7_COSMO_Volue_cubic_ang 192.34

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 10.689

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev -6.086

PM7_Electronigativity_ev 6.086

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 4.023397349554639

OPENEYE_Name 4-formylbenzenesulfonic acid

SMILES c1cc(ccc1C=O)S(=O)(=O)O

Canonical_SMILES O=Cc1ccc(cc1)S(=O)(=O)O

InChI 1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/f/h9H

InChI_3D 1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11,12/E:(1,2)(3,4)(9,10,11)/F:1,2,3,4,7,5,6,8,11,9,10,12/E:(1,2)(3,4)(10,11)/CRV:12.6/rA:18nCCCCCCCOOOOSHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;;s6d9d10s11;s1;s2;s3;s4;s7;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,4.2604,0;

Duplicates ChEBI18256

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18256.sdf

Formula	C₇H₆O₄S
MW	186.18
InChIKey	XSAOGXMGZVFIIE-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.8266
PSA	79.82
MR	41.6883
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.79729
PM7_Total_Energy_ev	-2298.20849
PM7_Electronic_Energy_ev	-10756.51492
PM7_Dipole_Debye	3.57344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.689
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	190.48
PM7_COSMO_Volue_cubic_ang	192.34
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	10.689
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	-6.086
PM7_Electronigativity_ev	6.086
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	4.023397349554639
OPENEYE_Name	4-formylbenzenesulfonic acid
SMILES	c1cc(ccc1C=O)S(=O)(=O)O
Canonical_SMILES	O=Cc1ccc(cc1)S(=O)(=O)O
InChI	1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/f/h9H
InChI_3D	1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11,12/E:(1,2)(3,4)(9,10,11)/F:1,2,3,4,7,5,6,8,11,9,10,12/E:(1,2)(3,4)(10,11)/CRV:12.6/rA:18nCCCCCCCOOOOSHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;;s6d9d10s11;s1;s2;s3;s4;s7;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,4.2604,0;
Duplicates	ChEBI18256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18256.sdf