CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37866 (12183)

Formula C₆H₆OS

MW 126.17

InChIKey NBADVBNRRHVIAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.2517

PSA 45.53

MR 34.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.80947

PM7_Total_Energy_ev -1289.41728

PM7_Electronic_Energy_ev -5358.59079

PM7_Dipole_Debye 2.04557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 153.2

PM7_COSMO_Volue_cubic_ang 148.18

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.6261177064915384

OPENEYE_Name hydroxysulfanylbenzene

SMILES c1ccc(cc1)SO

Canonical_SMILES OSc1ccccc1

InChI 1/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H

InChI_3D 1S/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)/rA:14nCCCCCCOSHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;

Duplicates ChEBI37866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37866.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37866.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37866.sdf

Formula	C₆H₆OS
MW	126.17
InChIKey	NBADVBNRRHVIAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.2517
PSA	45.53
MR	34.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.80947
PM7_Total_Energy_ev	-1289.41728
PM7_Electronic_Energy_ev	-5358.59079
PM7_Dipole_Debye	2.04557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	153.2
PM7_COSMO_Volue_cubic_ang	148.18
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.6261177064915384
OPENEYE_Name	hydroxysulfanylbenzene
SMILES	c1ccc(cc1)SO
Canonical_SMILES	OSc1ccccc1
InChI	1/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H
InChI_3D	1S/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)/rA:14nCCCCCCOSHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;
Duplicates	ChEBI37866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37866.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37866.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37866.sdf