CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178165_s0 (94310)

Formula C₁₅H₁₄O₃S

MW 274.33

InChIKey QARQPIWTMBRJFX-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.475

PSA 73.58

MR 75.5583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.86842

PM7_Total_Energy_ev -3093.18694

PM7_Electronic_Energy_ev -20325.66489

PM7_Dipole_Debye 4.84548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 289.16

PM7_COSMO_Volue_cubic_ang 325.02

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.534842544532264

OPENEYE_Name 2-[(~{R})-benzhydrylsulfinyl]acetic acid

SMILES c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)O

Canonical_SMILES OC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1

InChI 1/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)/f/h16H

InChI_3D 1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15,16,18,17,19/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(16,17)/F:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15,18,16,17,19/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:33cCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s12;d13;;s13;s14s15d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s18;/rC:;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;1.75,3.7604,0;-2,5.4925,0;-1.5,4.6264,0;0,3.7604,0;-1.5,6.3585,0;-1.5,2.8944,0;-3,5.4925,0;-1,3.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-1.933,4.3764,0;-1.067,4.8764,0;0,4.2604,0;-3.25,5.9255,0;

Duplicates ChEBI178165_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178165_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178165_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178165_s0.sdf

Formula	C₁₅H₁₄O₃S
MW	274.33
InChIKey	QARQPIWTMBRJFX-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.475
PSA	73.58
MR	75.5583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.86842
PM7_Total_Energy_ev	-3093.18694
PM7_Electronic_Energy_ev	-20325.66489
PM7_Dipole_Debye	4.84548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	289.16
PM7_COSMO_Volue_cubic_ang	325.02
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.534842544532264
OPENEYE_Name	2-[(~{R})-benzhydrylsulfinyl]acetic acid
SMILES	c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)O
Canonical_SMILES	OC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1
InChI	1/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)/f/h16H
InChI_3D	1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15,16,18,17,19/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(16,17)/F:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15,18,16,17,19/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:33cCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s12;d13;;s13;s14s15d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s18;/rC:;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;1.75,3.7604,0;-2,5.4925,0;-1.5,4.6264,0;0,3.7604,0;-1.5,6.3585,0;-1.5,2.8944,0;-3,5.4925,0;-1,3.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-1.933,4.3764,0;-1.067,4.8764,0;0,4.2604,0;-3.25,5.9255,0;
Duplicates	ChEBI178165_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178165_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178165_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178165_s0.sdf