CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185003_s0 (99686)

Formula C₈H₁₀S

MW 138.23

InChIKey QZZBJCFNHPYNKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 2.85

logP 2.6774

PSA 38.8

MR 44.144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.54093

PM7_Total_Energy_ev -1294.37188

PM7_Electronic_Energy_ev -6499.70464

PM7_Dipole_Debye 2.05952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 178.82

PM7_COSMO_Volue_cubic_ang 182.12

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.4294252415318356

OPENEYE_Name (1~{R})-1-phenylethanethiol

SMILES c1ccc(cc1)C(C)S

Canonical_SMILES C[C@H](c1ccccc1)S

InChI 1/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

InChI_3D 1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:19cCCCCCCCCSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,3.4434,0;

Duplicates ChEBI185003_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185003_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185003_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185003_s0.sdf

Formula	C₈H₁₀S
MW	138.23
InChIKey	QZZBJCFNHPYNKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	2.85
logP	2.6774
PSA	38.8
MR	44.144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.54093
PM7_Total_Energy_ev	-1294.37188
PM7_Electronic_Energy_ev	-6499.70464
PM7_Dipole_Debye	2.05952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	178.82
PM7_COSMO_Volue_cubic_ang	182.12
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.4294252415318356
OPENEYE_Name	(1~{R})-1-phenylethanethiol
SMILES	c1ccc(cc1)C(C)S
Canonical_SMILES	C[C@H](c1ccccc1)S
InChI	1/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI_3D	1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,6,9/E:(3,4)(5,6)/rA:19cCCCCCCCCSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI185003_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185003_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185003_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185003_s0.sdf