CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189241 (103492)

Formula C₁₇H₁₀OS

MW 262.33

InChIKey HWRDHOQOYKQNMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.5679

PSA 45.31

MR 83.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.38297

PM7_Total_Energy_ev -2694.57226

PM7_Electronic_Energy_ev -17659.14804

PM7_Dipole_Debye 1.6892

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 267.59

PM7_COSMO_Volue_cubic_ang 295.2

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 3.2960442865144937

OPENEYE_Name benzo[b]thioxanthen-12-one

SMILES c1ccc2cc3c(cc2c1)c(=O)c4ccccc4s3

Canonical_SMILES O=c1c2cc3ccccc3cc2sc2c1cccc2

InChI 1/C17H10OS/c18-17-13-7-3-4-8-15(13)19-16-10-12-6-2-1-5-11(12)9-14(16)17/h1-10H

InChI_3D 1S/C17H10OS/c18-17-13-7-3-4-8-15(13)19-16-10-12-6-2-1-5-11(12)9-14(16)17/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/rA:29nCCCCCCCCCCCCCCCCCOSHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5s9;d6s10s11;d7;d9;d8s13;d10s14;s13s14;d17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,-1.0056,0;6.958,-.0058,0;6.9531,-1.0142,0;.8679,.5078,0;.8679,-1.5034,0;6.0865,.5055,0;6.0765,-1.5113,0;2.6012,.5067,0;2.6038,-1.5045,0;1.7358,0,0;1.7371,-1.0056,0;5.2154,.0028,0;3.4735,.0022,0;5.2104,-1.0056,0;3.4738,-1.0058,0;4.3415,.5093,0;4.3398,1.5093,0;4.3422,-1.5068,0;-.4337,.2487,0;-.4327,-1.2562,0;7.3925,.2416,0;7.3845,-1.2669,0;.8679,1.0078,0;.8677,-2.0034,0;6.0883,1.0055,0;6.0733,-2.0113,0;2.5999,1.0067,0;2.6033,-2.0045,0;

Duplicates ChEBI189241

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189241.sdf

Formula	C₁₇H₁₀OS
MW	262.33
InChIKey	HWRDHOQOYKQNMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.5679
PSA	45.31
MR	83.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.38297
PM7_Total_Energy_ev	-2694.57226
PM7_Electronic_Energy_ev	-17659.14804
PM7_Dipole_Debye	1.6892
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	267.59
PM7_COSMO_Volue_cubic_ang	295.2
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	3.2960442865144937
OPENEYE_Name	benzo[b]thioxanthen-12-one
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4ccccc4s3
Canonical_SMILES	O=c1c2cc3ccccc3cc2sc2c1cccc2
InChI	1/C17H10OS/c18-17-13-7-3-4-8-15(13)19-16-10-12-6-2-1-5-11(12)9-14(16)17/h1-10H
InChI_3D	1S/C17H10OS/c18-17-13-7-3-4-8-15(13)19-16-10-12-6-2-1-5-11(12)9-14(16)17/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/rA:29nCCCCCCCCCCCCCCCCCOSHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5s9;d6s10s11;d7;d9;d8s13;d10s14;s13s14;d17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,-1.0056,0;6.958,-.0058,0;6.9531,-1.0142,0;.8679,.5078,0;.8679,-1.5034,0;6.0865,.5055,0;6.0765,-1.5113,0;2.6012,.5067,0;2.6038,-1.5045,0;1.7358,0,0;1.7371,-1.0056,0;5.2154,.0028,0;3.4735,.0022,0;5.2104,-1.0056,0;3.4738,-1.0058,0;4.3415,.5093,0;4.3398,1.5093,0;4.3422,-1.5068,0;-.4337,.2487,0;-.4327,-1.2562,0;7.3925,.2416,0;7.3845,-1.2669,0;.8679,1.0078,0;.8677,-2.0034,0;6.0883,1.0055,0;6.0733,-2.0113,0;2.5999,1.0067,0;2.6033,-2.0045,0;
Duplicates	ChEBI189241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189241.sdf