CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18218_s0 (6895)

Formula C₁₂H₉O₃S

MW 233.26

InChIKey HPKSNFTYZHYEKV-CXYCCCTONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

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 -0

logP 3.5055

PSA 76.74

MR 63.0733

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.0591

PM7_Total_Energy_ev -2658.20032

PM7_Electronic_Energy_ev -15787.08063

PM7_Dipole_Debye 8.17044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.531

PM7_LUMO_Energy_ev 2.954

PM7_COSMO_Area_square_ang 231.01

PM7_COSMO_Volue_cubic_ang 252.95

PM7_Electron_Affinity_ev -2.954

PM7_Ionization_Energy_ev 2.531

PM7_Energy_Gap_ev 5.485

PM7_Global_Hardness_ev 2.7425

PM7_Global_Softness_ev 0.3646308113035551

PM7_Chemical_Potential_ev 0.2115

PM7_Electronigativity_ev -0.2115

PM7_Back_Donation_Energy_ev -0.685625

PM7_Electrophilicity_ev 0.008155378304466727

OPENEYE_Name 2-(2-hydroxyphenyl)benzenesulfinate

SMILES c1ccc(c(c1)c2ccccc2S(=O)[O-])O

Canonical_SMILES Oc1ccccc1c1ccccc1[S@](=O)O

InChI 1/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1/fC12H9O3S/q-1

InChI_3D 1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,16/E:(14,15)/F:m/E:m/rA:25cCCCCCCCCCCCCO-OOSHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11;s12s13d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;4.1191,.3655,0;2.3871,.3655,0;0,3.0104,0;3.2531,.8655,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;-.433,3.2604,0;

Duplicates ChEBI18218_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18218_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18218_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18218_s0.sdf

Formula	C₁₂H₉O₃S
MW	233.26
InChIKey	HPKSNFTYZHYEKV-CXYCCCTONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
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	-0
logP	3.5055
PSA	76.74
MR	63.0733
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.0591
PM7_Total_Energy_ev	-2658.20032
PM7_Electronic_Energy_ev	-15787.08063
PM7_Dipole_Debye	8.17044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.531
PM7_LUMO_Energy_ev	2.954
PM7_COSMO_Area_square_ang	231.01
PM7_COSMO_Volue_cubic_ang	252.95
PM7_Electron_Affinity_ev	-2.954
PM7_Ionization_Energy_ev	2.531
PM7_Energy_Gap_ev	5.485
PM7_Global_Hardness_ev	2.7425
PM7_Global_Softness_ev	0.3646308113035551
PM7_Chemical_Potential_ev	0.2115
PM7_Electronigativity_ev	-0.2115
PM7_Back_Donation_Energy_ev	-0.685625
PM7_Electrophilicity_ev	0.008155378304466727
OPENEYE_Name	2-(2-hydroxyphenyl)benzenesulfinate
SMILES	c1ccc(c(c1)c2ccccc2S(=O)[O-])O
Canonical_SMILES	Oc1ccccc1c1ccccc1[S@](=O)O
InChI	1/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1/fC12H9O3S/q-1
InChI_3D	1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,16/E:(14,15)/F:m/E:m/rA:25cCCCCCCCCCCCCO-OOSHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s11;s12s13d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;4.1191,.3655,0;2.3871,.3655,0;0,3.0104,0;3.2531,.8655,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;-.433,3.2604,0;
Duplicates	ChEBI18218_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18218_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18218_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18218_s0.sdf