CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190565 (104508)

Formula C₁₉H₁₅NO₃S

MW 337.39

InChIKey JEDVXRNPNXRCSA-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.747

PSA 94.64

MR 95.8945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.18357

PM7_Total_Energy_ev -3784.95844

PM7_Electronic_Energy_ev -27103.77636

PM7_Dipole_Debye 3.35672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 343.35

PM7_COSMO_Volue_cubic_ang 382.77

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -5.182

PM7_Electronigativity_ev 5.182

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.461346223253416

OPENEYE_Name 2-methyl-6-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid

SMILES c1ccc(cc1)c2ccc(s2)C(=O)Nc3cccc(c3C(=O)O)C

Canonical_SMILES O=C(c1ccc(s1)c1ccccc1)Nc1cccc(c1C(=O)O)C

InChI 1/C19H15NO3S/c1-12-6-5-9-14(17(12)19(22)23)20-18(21)16-11-10-15(24-16)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H15NO3S/c1-12-6-5-9-14(17(12)19(22)23)20-18(21)16-11-10-15(24-16)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)(H,22,23)

AuxInfo 1/1/N:19,1,2,3,4,7,5,6,8,9,10,13,11,14,15,16,12,18,17,20,22,21,23,24/E:(3,4)(7,8)(22,23)/F:19,1,2,3,4,7,5,6,8,9,10,13,11,14,15,16,12,18,17,20,22,23,21,24/E:(3,4)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d5s6;;s7d12;d8s12;d9s11;d10;s12;s16;s13;s14s18;d17;d18;s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s23;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;5.1311,2.1879,0;-1.4729,2.2423,0;-2.0083,.592,0;5.8714,1.5156,0;4.1746,1.8786,0;;1.0015,0,0;-1.2577,1.2604,0;4.7085,.2278,0;5.6649,.5371,0;3.9585,.897,0;-.3065,.9518,0;1.3133,.9518,0;4.5021,-.7507,0;2.2648,1.2595,0;6.4081,-.132,0;3.007,.5893,0;5.2463,-1.4187,0;2.4741,2.2373,0;3.5515,-1.0612,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;5.2364,2.6767,0;-1.1024,2.5781,0;-1.9056,.1026,0;6.3471,1.6694,0;3.8045,2.2148,0;-.2944,-.4041,0;1.2949,-.4049,0;6.7426,.2396,0;6.0735,-.5036,0;6.7797,-.4666,0;2.9024,.1004,0;3.4483,-1.5504,0;

Duplicates ChEBI190565

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190565.sdf

Formula	C₁₉H₁₅NO₃S
MW	337.39
InChIKey	JEDVXRNPNXRCSA-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.747
PSA	94.64
MR	95.8945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.18357
PM7_Total_Energy_ev	-3784.95844
PM7_Electronic_Energy_ev	-27103.77636
PM7_Dipole_Debye	3.35672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	343.35
PM7_COSMO_Volue_cubic_ang	382.77
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-5.182
PM7_Electronigativity_ev	5.182
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.461346223253416
OPENEYE_Name	2-methyl-6-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
SMILES	c1ccc(cc1)c2ccc(s2)C(=O)Nc3cccc(c3C(=O)O)C
Canonical_SMILES	O=C(c1ccc(s1)c1ccccc1)Nc1cccc(c1C(=O)O)C
InChI	1/C19H15NO3S/c1-12-6-5-9-14(17(12)19(22)23)20-18(21)16-11-10-15(24-16)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H15NO3S/c1-12-6-5-9-14(17(12)19(22)23)20-18(21)16-11-10-15(24-16)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)(H,22,23)
AuxInfo	1/1/N:19,1,2,3,4,7,5,6,8,9,10,13,11,14,15,16,12,18,17,20,22,21,23,24/E:(3,4)(7,8)(22,23)/F:19,1,2,3,4,7,5,6,8,9,10,13,11,14,15,16,12,18,17,20,22,23,21,24/E:(3,4)(7,8)/rA:39nCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d5s6;;s7d12;d8s12;d9s11;d10;s12;s16;s13;s14s18;d17;d18;s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s23;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;5.1311,2.1879,0;-1.4729,2.2423,0;-2.0083,.592,0;5.8714,1.5156,0;4.1746,1.8786,0;;1.0015,0,0;-1.2577,1.2604,0;4.7085,.2278,0;5.6649,.5371,0;3.9585,.897,0;-.3065,.9518,0;1.3133,.9518,0;4.5021,-.7507,0;2.2648,1.2595,0;6.4081,-.132,0;3.007,.5893,0;5.2463,-1.4187,0;2.4741,2.2373,0;3.5515,-1.0612,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;5.2364,2.6767,0;-1.1024,2.5781,0;-1.9056,.1026,0;6.3471,1.6694,0;3.8045,2.2148,0;-.2944,-.4041,0;1.2949,-.4049,0;6.7426,.2396,0;6.0735,-.5036,0;6.7797,-.4666,0;2.9024,.1004,0;3.4483,-1.5504,0;
Duplicates	ChEBI190565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190565.sdf