CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38959 (12568)

Formula C₁₂H₁₀S

MW 186.27

InChIKey LTYMSROWYAPPGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

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 4.18

logP 3.8378

PSA 25.3

MR 57.007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.27012

PM7_Total_Energy_ev -1785.19402

PM7_Electronic_Energy_ev -10080.5598

PM7_Dipole_Debye 2.02795

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 218.18

PM7_COSMO_Volue_cubic_ang 232.5

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.4385893099199016

OPENEYE_Name phenylsulfanylbenzene

SMILES c1ccc(cc1)Sc2ccccc2

Canonical_SMILES c1ccc(cc1)Sc1ccccc1

InChI 1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:23nCCCCCCCCCCCCSHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;

Duplicates ChEBI38959

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38959.sdf

Formula	C₁₂H₁₀S
MW	186.27
InChIKey	LTYMSROWYAPPGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
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	4.18
logP	3.8378
PSA	25.3
MR	57.007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.27012
PM7_Total_Energy_ev	-1785.19402
PM7_Electronic_Energy_ev	-10080.5598
PM7_Dipole_Debye	2.02795
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	218.18
PM7_COSMO_Volue_cubic_ang	232.5
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.4385893099199016
OPENEYE_Name	phenylsulfanylbenzene
SMILES	c1ccc(cc1)Sc2ccccc2
Canonical_SMILES	c1ccc(cc1)Sc1ccccc1
InChI	1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:23nCCCCCCCCCCCCSHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;
Duplicates	ChEBI38959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38959.sdf