CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195067 (108261)

Formula C₁₂H₉NO₂S

MW 231.27

InChIKey MGIDOIDQQMOYTH-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

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 0.87

logP 2.931

PSA 75.49

MR 61.7613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.54142

PM7_Total_Energy_ev -2548.57134

PM7_Electronic_Energy_ev -14969.03586

PM7_Dipole_Debye 3.49038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 241.03

PM7_COSMO_Volue_cubic_ang 262.55

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.167476254775392

OPENEYE_Name 2-phenylsulfanylpyridine-3-carboxylic acid

SMILES c1ccc(cc1)Sc2c(cccn2)C(=O)O

Canonical_SMILES OC(=O)c1cccnc1Sc1ccccc1

InChI 1/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)/f/h14H

InChI_3D 1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,10,9,11,12,13,14,15,16/E:(2,3)(5,6)(14,15)/F:1,2,3,4,6,7,5,8,10,9,11,12,13,15,14,16/E:(2,3)(5,6)/rA:25nCCCCCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;d8s11;d12;s12;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:1.7439,5.0105,0;.8749,4.5156,0;2.6099,4.5105,0;-.8675,.4975,0;;.8719,3.5104,0;2.6069,3.5053,0;-.8675,1.5027,0;.8675,.4975,0;1.7379,3.0001,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;1.735,2.0001,0;1.7454,5.5105,0;.443,4.7675,0;3.0433,4.7598,0;-1.3001,.2469,0;0,-.5,0;.4375,3.263,0;3.04,3.2553,0;-1.3012,1.7514,0;2.164,-1.2544,0;

Duplicates ChEBI195067

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195067.sdf

Formula	C₁₂H₉NO₂S
MW	231.27
InChIKey	MGIDOIDQQMOYTH-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
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	0.87
logP	2.931
PSA	75.49
MR	61.7613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.54142
PM7_Total_Energy_ev	-2548.57134
PM7_Electronic_Energy_ev	-14969.03586
PM7_Dipole_Debye	3.49038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	241.03
PM7_COSMO_Volue_cubic_ang	262.55
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.167476254775392
OPENEYE_Name	2-phenylsulfanylpyridine-3-carboxylic acid
SMILES	c1ccc(cc1)Sc2c(cccn2)C(=O)O
Canonical_SMILES	OC(=O)c1cccnc1Sc1ccccc1
InChI	1/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)/f/h14H
InChI_3D	1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,10,9,11,12,13,14,15,16/E:(2,3)(5,6)(14,15)/F:1,2,3,4,6,7,5,8,10,9,11,12,13,15,14,16/E:(2,3)(5,6)/rA:25nCCCCCCCCCCCCNOOSHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;d8s11;d12;s12;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:1.7439,5.0105,0;.8749,4.5156,0;2.6099,4.5105,0;-.8675,.4975,0;;.8719,3.5104,0;2.6069,3.5053,0;-.8675,1.5027,0;.8675,.4975,0;1.7379,3.0001,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;1.735,2.0001,0;1.7454,5.5105,0;.443,4.7675,0;3.0433,4.7598,0;-1.3001,.2469,0;0,-.5,0;.4375,3.263,0;3.04,3.2553,0;-1.3012,1.7514,0;2.164,-1.2544,0;
Duplicates	ChEBI195067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195067.sdf