CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17212 (6221)

Formula C₁₂H₈O₂S

MW 216.25

InChIKey VKHFOUIAKVUCEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.4657

PSA 68.7

MR 63.377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.86394

PM7_Total_Energy_ev -2348.75062

PM7_Electronic_Energy_ev -13464.12084

PM7_Dipole_Debye 1.27719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 220.87

PM7_COSMO_Volue_cubic_ang 235.99

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 2.881947426067908

OPENEYE_Name dibenzothiophene-1,2-diol

SMILES c1ccc2c(c1)c3c(c(ccc3s2)O)O

Canonical_SMILES Oc1ccc2c(c1O)c1ccccc1s2

InChI 1/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H

InChI_3D 1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H

AuxInfo 1/0/N:1,2,3,5,4,6,7,9,11,12,8,10,13,14,15/rA:23nCCCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;;s2;d4;d3;s7;s4;s8d9;d5s7;s6d8;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s13;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;3.631,-1.1862,0;1.6566,.5296,0;3.2835,.528,0;5.2851,-1.7356,0;3.3132,-2.1344,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;5.7752,-1.6362,0;3.6444,-2.509,0;

Duplicates ChEBI17212

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17212.sdf

Formula	C₁₂H₈O₂S
MW	216.25
InChIKey	VKHFOUIAKVUCEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.4657
PSA	68.7
MR	63.377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.86394
PM7_Total_Energy_ev	-2348.75062
PM7_Electronic_Energy_ev	-13464.12084
PM7_Dipole_Debye	1.27719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	220.87
PM7_COSMO_Volue_cubic_ang	235.99
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	2.881947426067908
OPENEYE_Name	dibenzothiophene-1,2-diol
SMILES	c1ccc2c(c1)c3c(c(ccc3s2)O)O
Canonical_SMILES	Oc1ccc2c(c1O)c1ccccc1s2
InChI	1/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H
InChI_3D	1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H
AuxInfo	1/0/N:1,2,3,5,4,6,7,9,11,12,8,10,13,14,15/rA:23nCCCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;;s2;d4;d3;s7;s4;s8d9;d5s7;s6d8;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s13;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;3.631,-1.1862,0;1.6566,.5296,0;3.2835,.528,0;5.2851,-1.7356,0;3.3132,-2.1344,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;5.7752,-1.6362,0;3.6444,-2.509,0;
Duplicates	ChEBI17212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17212.sdf