CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186187 (100735)

Formula C₁₄H₁₁NO₅S₂

MW 337.36

InChIKey GJODSFZNKNHKML-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.9155

PSA 149.18

MR 84.136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.22476

PM7_Total_Energy_ev -3883.82729

PM7_Electronic_Energy_ev -24820.48393

PM7_Dipole_Debye 0.95868

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 335.62

PM7_COSMO_Volue_cubic_ang 359.16

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -5.216

PM7_Electronigativity_ev 5.216

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 3.8019362772498604

OPENEYE_Name (~{E})-4-[[2-methoxycarbonyl-5-(2-thienyl)-3-thienyl]amino]-4-oxo-but-2-enoic acid

SMILES c1cc(sc1)c2cc(c(s2)C(=O)OC)NC(=O)C=CC(=O)O

Canonical_SMILES COC(=O)c1sc(cc1NC(=O)/C=C/C(=O)O)c1cccs1

InChI 1/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4+

AuxInfo 1/1/N:14,1,2,9,10,4,3,5,6,7,12,13,8,11,15,17,18,19,16,20,21,22/E:(17,18)/F:14,1,2,9,10,4,3,5,6,7,12,13,8,11,15,17,19,18,16,20,21,22/rA:33nCCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:s1;;d1;s3;d2;d3s6;d5;;w9;s8;s9;s10;;s5s12;d11;d12;d13;s13;s11s14;s4s6;s7s8;s1;s2;s3;s4;s9;s10;s14;s14;s14;s15;s19;/rC:;1.0015,0,0;3.0711,.6682,0;-.3065,.9518,0;3.8824,1.2554,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;5.9876,-.3472,0;6.1926,-1.326,0;4.1673,3.0163,0;5.0375,-.0353,0;7.1427,-1.6379,0;5.7519,3.7157,0;4.8326,.9435,0;3.7635,3.9312,0;4.2923,-.7022,0;7.8879,-.971,0;7.3477,-2.6166,0;5.1615,2.9086,0;.5008,1.5426,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;-.7821,1.1061,0;6.3602,-.0138,0;5.82,-1.6594,0;6.1555,3.4205,0;5.3483,4.0109,0;6.0471,4.1193,0;5.2051,1.2769,0;7.8227,-2.7726,0;

Duplicates ChEBI186187

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186187.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186187.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186187.sdf

Formula	C₁₄H₁₁NO₅S₂
MW	337.36
InChIKey	GJODSFZNKNHKML-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.9155
PSA	149.18
MR	84.136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.22476
PM7_Total_Energy_ev	-3883.82729
PM7_Electronic_Energy_ev	-24820.48393
PM7_Dipole_Debye	0.95868
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	335.62
PM7_COSMO_Volue_cubic_ang	359.16
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-5.216
PM7_Electronigativity_ev	5.216
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	3.8019362772498604
OPENEYE_Name	(~{E})-4-[[2-methoxycarbonyl-5-(2-thienyl)-3-thienyl]amino]-4-oxo-but-2-enoic acid
SMILES	c1cc(sc1)c2cc(c(s2)C(=O)OC)NC(=O)C=CC(=O)O
Canonical_SMILES	COC(=O)c1sc(cc1NC(=O)/C=C/C(=O)O)c1cccs1
InChI	1/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4+
AuxInfo	1/1/N:14,1,2,9,10,4,3,5,6,7,12,13,8,11,15,17,18,19,16,20,21,22/E:(17,18)/F:14,1,2,9,10,4,3,5,6,7,12,13,8,11,15,17,19,18,16,20,21,22/rA:33nCCCCCCCCCCCCCCNOOOOOSSHHHHHHHHHHH/rB:s1;;d1;s3;d2;d3s6;d5;;w9;s8;s9;s10;;s5s12;d11;d12;d13;s13;s11s14;s4s6;s7s8;s1;s2;s3;s4;s9;s10;s14;s14;s14;s15;s19;/rC:;1.0015,0,0;3.0711,.6682,0;-.3065,.9518,0;3.8824,1.2554,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;5.9876,-.3472,0;6.1926,-1.326,0;4.1673,3.0163,0;5.0375,-.0353,0;7.1427,-1.6379,0;5.7519,3.7157,0;4.8326,.9435,0;3.7635,3.9312,0;4.2923,-.7022,0;7.8879,-.971,0;7.3477,-2.6166,0;5.1615,2.9086,0;.5008,1.5426,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;-.7821,1.1061,0;6.3602,-.0138,0;5.82,-1.6594,0;6.1555,3.4205,0;5.3483,4.0109,0;6.0471,4.1193,0;5.2051,1.2769,0;7.8227,-2.7726,0;
Duplicates	ChEBI186187
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186187.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186187.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186187.sdf