CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195123 (108317)

Formula C₁₂H₁₂OS

MW 204.29

InChIKey MJRUXWBVBNJBPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.8312

PSA 48.47

MR 59.8998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.59936

PM7_Total_Energy_ev -2107.3348

PM7_Electronic_Energy_ev -12102.35979

PM7_Dipole_Debye 1.86171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 237.07

PM7_COSMO_Volue_cubic_ang 251.44

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 2.472393201653652

OPENEYE_Name [4-(2-thienylmethyl)phenyl]methanol

SMILES c1cc(sc1)Cc2ccc(cc2)CO

Canonical_SMILES OCc1ccc(cc1)Cc1cccs1

InChI 1/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2

InChI_3D 1S/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2

AuxInfo 1/0/N:1,6,2,3,4,5,7,11,12,8,9,10,13,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCOSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8s10;s9;s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;/rC:;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;1.0015,0,0;-.3065,.9518,0;3.2163,1.5672,0;5.1292,2.1857,0;1.3133,.9518,0;2.2648,1.2595,0;6.0806,2.4934,0;7.0321,2.8011,0;.5008,1.5426,0;-.2944,-.4041,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;5.9268,2.9692,0;6.2345,2.0177,0;7.1368,3.29,0;

Duplicates ChEBI195123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195123.sdf

Formula	C₁₂H₁₂OS
MW	204.29
InChIKey	MJRUXWBVBNJBPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.8312
PSA	48.47
MR	59.8998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.59936
PM7_Total_Energy_ev	-2107.3348
PM7_Electronic_Energy_ev	-12102.35979
PM7_Dipole_Debye	1.86171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	237.07
PM7_COSMO_Volue_cubic_ang	251.44
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	2.472393201653652
OPENEYE_Name	[4-(2-thienylmethyl)phenyl]methanol
SMILES	c1cc(sc1)Cc2ccc(cc2)CO
Canonical_SMILES	OCc1ccc(cc1)Cc1cccs1
InChI	1/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2
InChI_3D	1S/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2
AuxInfo	1/0/N:1,6,2,3,4,5,7,11,12,8,9,10,13,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCOSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8s10;s9;s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;/rC:;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;1.0015,0,0;-.3065,.9518,0;3.2163,1.5672,0;5.1292,2.1857,0;1.3133,.9518,0;2.2648,1.2595,0;6.0806,2.4934,0;7.0321,2.8011,0;.5008,1.5426,0;-.2944,-.4041,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;5.9268,2.9692,0;6.2345,2.0177,0;7.1368,3.29,0;
Duplicates	ChEBI195123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195123.sdf