CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178255 (94387)

Formula C₇H₈S

MW 124.2

InChIKey LXUNZSDDXMPKLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.2837

PSA 38.8

MR 38.66

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.31054

PM7_Total_Energy_ev -1144.64584

PM7_Electronic_Energy_ev -5300.45525

PM7_Dipole_Debye 1.58228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 159.9

PM7_COSMO_Volue_cubic_ang 158.2

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.523429013086805

OPENEYE_Name 2-methylbenzenethiol

SMILES c1ccc(c(c1)C)S

Canonical_SMILES Cc1ccccc1S

InChI 1/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

InChI_3D 1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8/rA:16nCCCCCCCSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;

Duplicates ChEBI178255

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178255.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178255.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178255.sdf

Formula	C₇H₈S
MW	124.2
InChIKey	LXUNZSDDXMPKLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.2837
PSA	38.8
MR	38.66
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.31054
PM7_Total_Energy_ev	-1144.64584
PM7_Electronic_Energy_ev	-5300.45525
PM7_Dipole_Debye	1.58228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	159.9
PM7_COSMO_Volue_cubic_ang	158.2
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.523429013086805
OPENEYE_Name	2-methylbenzenethiol
SMILES	c1ccc(c(c1)C)S
Canonical_SMILES	Cc1ccccc1S
InChI	1/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChI_3D	1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8/rA:16nCCCCCCCSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;
Duplicates	ChEBI178255
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178255.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178255.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178255.sdf