CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16941 (6017)

Formula C₁₂H₁₀O₂S

MW 218.27

InChIKey OOOXLVUNFHBSNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.3224

PSA 68.7

MR 61.8986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.88895

PM7_Total_Energy_ev -2375.58468

PM7_Electronic_Energy_ev -14141.48217

PM7_Dipole_Debye 3.10801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 223.94

PM7_COSMO_Volue_cubic_ang 243.04

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 3.2313601908295784

OPENEYE_Name (1~{R},2~{S})-1,2-dihydrodibenzothiophene-1,2-diol

SMILES c1ccc2c(c1)c3c(s2)C=CC(C3O)O

Canonical_SMILES O[C@H]1C=Cc2c([C@H]1O)c1ccccc1s2

InChI 1/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H

InChI_3D 1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1

AuxInfo 1/0/N:1,2,3,4,10,9,5,12,7,8,6,11,14,13,15/rA:25cCCCCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;d9;s6;s10s11;s11;s12;s7s8;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;4.6229,-.9863,0;4.2708,-2.815,0;5.6119,-1.1342,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.2047,-1.4474,0;4.6355,-1.4861,0;3.9592,-3.206,0;5.7951,-1.5994,0;

Duplicates ChEBI16941;ChEBI182624

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16941.sdf

Formula	C₁₂H₁₀O₂S
MW	218.27
InChIKey	OOOXLVUNFHBSNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.3224
PSA	68.7
MR	61.8986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.88895
PM7_Total_Energy_ev	-2375.58468
PM7_Electronic_Energy_ev	-14141.48217
PM7_Dipole_Debye	3.10801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	223.94
PM7_COSMO_Volue_cubic_ang	243.04
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	3.2313601908295784
OPENEYE_Name	(1~{R},2~{S})-1,2-dihydrodibenzothiophene-1,2-diol
SMILES	c1ccc2c(c1)c3c(s2)C=CC(C3O)O
Canonical_SMILES	O[C@H]1C=Cc2c([C@H]1O)c1ccccc1s2
InChI	1/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H
InChI_3D	1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1
AuxInfo	1/0/N:1,2,3,4,10,9,5,12,7,8,6,11,14,13,15/rA:25cCCCCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;d9;s6;s10s11;s11;s12;s7s8;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;4.6229,-.9863,0;4.2708,-2.815,0;5.6119,-1.1342,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;5.4334,.0738,0;3.2047,-1.4474,0;4.6355,-1.4861,0;3.9592,-3.206,0;5.7951,-1.5994,0;
Duplicates	ChEBI16941;ChEBI182624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16941.sdf