CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51055 (14599)

Formula C₁₃H₁₀S

MW 198.28

InChIKey PQJUJGAVDBINPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.742

PSA 25.3

MR 60.018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.66329

PM7_Total_Energy_ev -1908.47413

PM7_Electronic_Energy_ev -11391.68006

PM7_Dipole_Debye 1.81964

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 220.04

PM7_COSMO_Volue_cubic_ang 235.44

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.268588294398392

OPENEYE_Name 9~{H}-thioxanthene

SMILES c1ccc2c(c1)Cc3ccccc3S2

Canonical_SMILES c1ccc2c(c1)Sc1c(C2)cccc1

InChI 1/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2

InChI_3D 1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:24nCCCCCCCCCCCCCSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.2783,.8885,0;2.922,.8902,0;

Duplicates ChEBI51055

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51055.sdf

Formula	C₁₃H₁₀S
MW	198.28
InChIKey	PQJUJGAVDBINPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.742
PSA	25.3
MR	60.018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.66329
PM7_Total_Energy_ev	-1908.47413
PM7_Electronic_Energy_ev	-11391.68006
PM7_Dipole_Debye	1.81964
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	220.04
PM7_COSMO_Volue_cubic_ang	235.44
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.268588294398392
OPENEYE_Name	9~{H}-thioxanthene
SMILES	c1ccc2c(c1)Cc3ccccc3S2
Canonical_SMILES	c1ccc2c(c1)Sc1c(C2)cccc1
InChI	1/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
InChI_3D	1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:24nCCCCCCCCCCCCCSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.2783,.8885,0;2.922,.8902,0;
Duplicates	ChEBI51055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51055.sdf