CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111766 (12849)

Formula C₉H₁₂S

MW 152.25

InChIKey QEDRUXIMTJVXFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

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 3.34

logP 3.0987

PSA 38.8

MR 48.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.06001

PM7_Total_Energy_ev -1444.45599

PM7_Electronic_Energy_ev -7888.34675

PM7_Dipole_Debye 1.79243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 193.18

PM7_COSMO_Volue_cubic_ang 202.65

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.5236817204301074

OPENEYE_Name 2-isopropylbenzenethiol

SMILES c1ccc(c(c1)C(C)C)S

Canonical_SMILES CC(c1ccccc1S)C

InChI 1/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

InChI_3D 1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10/E:(1,2)/rA:22nCCCCCCCCCSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;-.433,4.0104,0;

Duplicates CHEMBL111766

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111766.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111766.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111766.sdf

Formula	C₉H₁₂S
MW	152.25
InChIKey	QEDRUXIMTJVXFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
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	3.34
logP	3.0987
PSA	38.8
MR	48.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.06001
PM7_Total_Energy_ev	-1444.45599
PM7_Electronic_Energy_ev	-7888.34675
PM7_Dipole_Debye	1.79243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	193.18
PM7_COSMO_Volue_cubic_ang	202.65
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.5236817204301074
OPENEYE_Name	2-isopropylbenzenethiol
SMILES	c1ccc(c(c1)C(C)C)S
Canonical_SMILES	CC(c1ccccc1S)C
InChI	1/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChI_3D	1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10/E:(1,2)/rA:22nCCCCCCCCCSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;-.433,4.0104,0;
Duplicates	CHEMBL111766
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111766.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111766.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111766.sdf