CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194903 (108091)

Formula C₁₃H₁₁NO₂S

MW 245.3

InChIKey VEZNUKVMXCLWMM-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

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 1.16

logP 3.2394

PSA 75.49

MR 66.7273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.39047

PM7_Total_Energy_ev -2698.73263

PM7_Electronic_Energy_ev -16549.27923

PM7_Dipole_Debye 3.62957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 260.46

PM7_COSMO_Volue_cubic_ang 283.95

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.095833608942982

OPENEYE_Name 2-(p-tolylsulfanyl)pyridine-3-carboxylic acid

SMILES c1cc(c(nc1)Sc2ccc(cc2)C)C(=O)O

Canonical_SMILES Cc1ccc(cc1)Sc1ncccc1C(=O)O

InChI 1/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,9,10,8,11,12,14,15,16,17/E:(4,5)(6,7)(15,16)/F:13,1,2,3,4,5,6,7,9,10,8,11,12,14,16,15,17/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCCCNOOSHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;s9;d7s11;d12;s12;s10s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s16;/rC:-.8675,.4975,0;;1.5255,4.8887,0;3.2605,4.8836,0;1.5226,3.8835,0;3.2576,3.8784,0;-.8675,1.5027,0;.8675,.4975,0;2.3945,5.3836,0;2.3886,3.3732,0;.8675,1.5027,0;1.7328,-.0038,0;2.3975,6.3836,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;2.3856,2.3732,0;-1.3001,.2469,0;0,-.5,0;1.0936,5.1406,0;3.6939,5.1329,0;1.0881,3.636,0;3.6906,3.6284,0;-1.3012,1.7514,0;2.8974,6.3821,0;1.8975,6.3851,0;2.3989,6.8836,0;2.164,-1.2544,0;

Duplicates ChEBI194903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194903.sdf

Formula	C₁₃H₁₁NO₂S
MW	245.3
InChIKey	VEZNUKVMXCLWMM-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
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	1.16
logP	3.2394
PSA	75.49
MR	66.7273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.39047
PM7_Total_Energy_ev	-2698.73263
PM7_Electronic_Energy_ev	-16549.27923
PM7_Dipole_Debye	3.62957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	260.46
PM7_COSMO_Volue_cubic_ang	283.95
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.095833608942982
OPENEYE_Name	2-(p-tolylsulfanyl)pyridine-3-carboxylic acid
SMILES	c1cc(c(nc1)Sc2ccc(cc2)C)C(=O)O
Canonical_SMILES	Cc1ccc(cc1)Sc1ncccc1C(=O)O
InChI	1/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,9,10,8,11,12,14,15,16,17/E:(4,5)(6,7)(15,16)/F:13,1,2,3,4,5,6,7,9,10,8,11,12,14,16,15,17/E:(4,5)(6,7)/rA:28nCCCCCCCCCCCCCNOOSHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;s9;d7s11;d12;s12;s10s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s16;/rC:-.8675,.4975,0;;1.5255,4.8887,0;3.2605,4.8836,0;1.5226,3.8835,0;3.2576,3.8784,0;-.8675,1.5027,0;.8675,.4975,0;2.3945,5.3836,0;2.3886,3.3732,0;.8675,1.5027,0;1.7328,-.0038,0;2.3975,6.3836,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;2.3856,2.3732,0;-1.3001,.2469,0;0,-.5,0;1.0936,5.1406,0;3.6939,5.1329,0;1.0881,3.636,0;3.6906,3.6284,0;-1.3012,1.7514,0;2.8974,6.3821,0;1.8975,6.3851,0;2.3989,6.8836,0;2.164,-1.2544,0;
Duplicates	ChEBI194903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194903.sdf