CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08319 (7904)

Formula C₁₂H₁₀O₃S

MW 234.27

InChIKey HPKSNFTYZHYEKV-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 3.5055

PSA 76.74

MR 63.0733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.95989

PM7_Total_Energy_ev -2670.63924

PM7_Electronic_Energy_ev -15925.89234

PM7_Dipole_Debye 3.6629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 238.37

PM7_COSMO_Volue_cubic_ang 265.89

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.4995925828357337

OPENEYE_Name (~{R})-2-(2-hydroxyphenyl)benzenesulfinic acid

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)/f/h14H

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:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16/E:(14,15)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,16/rA:26cCCCCCCCCCCCCOOOSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11;;s12d13s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;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;2.3871,.3655,0;0,3.0104,0;4.1191,.3655,0;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;4.1191,-.1345,0;

Duplicates DB08319

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08319.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08319.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08319.sdf

Formula	C₁₂H₁₀O₃S
MW	234.27
InChIKey	HPKSNFTYZHYEKV-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	3.5055
PSA	76.74
MR	63.0733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.95989
PM7_Total_Energy_ev	-2670.63924
PM7_Electronic_Energy_ev	-15925.89234
PM7_Dipole_Debye	3.6629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	238.37
PM7_COSMO_Volue_cubic_ang	265.89
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.4995925828357337
OPENEYE_Name	(~{R})-2-(2-hydroxyphenyl)benzenesulfinic acid
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)/f/h14H
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:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16/E:(14,15)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,16/rA:26cCCCCCCCCCCCCOOOSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;s11;;s12d13s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;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;2.3871,.3655,0;0,3.0104,0;4.1191,.3655,0;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;4.1191,-.1345,0;
Duplicates	DB08319
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08319.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08319.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08319.sdf