CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195385_s0_p7 (108490)

Formula C₁₁H₁₄N₂O₄S

MW 270.3

InChIKey CDNKRUFYOOECEU-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.97

logP 0.9191

PSA 132.56

MR 71.669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.4929

PM7_Total_Energy_ev -3269.25341

PM7_Electronic_Energy_ev -21452.80295

PM7_Dipole_Debye 12.30612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -1.526

PM7_COSMO_Area_square_ang 264.79

PM7_COSMO_Volue_cubic_ang 298.05

PM7_Electron_Affinity_ev 1.526

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 3.710655816435432

OPENEYE_Name (2~{R},4~{R})-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]thiazolidin-3-ium-4-carboxylate

SMILES c1c(c(c(c(n1)C)O)C2[NH2+]C(CS2)C(=O)[O-])CO

Canonical_SMILES OCc1cnc(c(c1[C@H]1SC[C@H]([NH2+]1)C(=O)O)O)C

InChI 1/C11H14N2O4S/c1-5-9(15)8(6(3-14)2-12-5)10-13-7(4-18-10)11(16)17/h2,7,10,13-15H,3-4H2,1H3,(H,16,17)/f/h13H

InChI_3D 1S/C11H14N2O4S/c1-5-9(15)8(6(3-14)2-12-5)10-13-7(4-18-10)11(16)17/h2,7,10,13-15H,3-4H2,1H3,(H,16,17)/p+1/t7-,10+/m0/s1

AuxInfo 1/1/N:10,1,11,7,5,3,9,2,4,8,6,12,13,17,15,14,16,18/E:(16,17)/F:m/E:m/rA:32cCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;;;s2;s6s7;s5;s3;s1d5;s8s9;d6;s4;s6;s11;s7s8;s1;s7;s7;s8;s9;s10;s10;s10;s11;s11;s13;s15;s17;s13;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.3691,-3.8972,0;1.4018,-1.8112,0;0,-1,0;.6597,-2.4816,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;-.207,-1.98,0;.0376,-4.8108,0;1.7328,-.0038,0;-1.3636,-3.7926,0;-2.5981,-.505,0;.999,-.8956,0;-1.3012,1.7514,0;1.6955,-2.2158,0;1.8354,-1.5623,0;-.4973,-.9481,0;1.0316,-2.8159,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.6826,-1.8257,0;2.1662,.2456,0;-2.5974,-1.005,0;-.4105,-2.4367,0;

Duplicates ChEBI195385_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p7.sdf

Formula	C₁₁H₁₄N₂O₄S
MW	270.3
InChIKey	CDNKRUFYOOECEU-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.97
logP	0.9191
PSA	132.56
MR	71.669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.4929
PM7_Total_Energy_ev	-3269.25341
PM7_Electronic_Energy_ev	-21452.80295
PM7_Dipole_Debye	12.30612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-1.526
PM7_COSMO_Area_square_ang	264.79
PM7_COSMO_Volue_cubic_ang	298.05
PM7_Electron_Affinity_ev	1.526
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	3.710655816435432
OPENEYE_Name	(2~{R},4~{R})-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]thiazolidin-3-ium-4-carboxylate
SMILES	c1c(c(c(c(n1)C)O)C2[NH2+]C(CS2)C(=O)[O-])CO
Canonical_SMILES	OCc1cnc(c(c1[C@H]1SC[C@H]([NH2+]1)C(=O)O)O)C
InChI	1/C11H14N2O4S/c1-5-9(15)8(6(3-14)2-12-5)10-13-7(4-18-10)11(16)17/h2,7,10,13-15H,3-4H2,1H3,(H,16,17)/f/h13H
InChI_3D	1S/C11H14N2O4S/c1-5-9(15)8(6(3-14)2-12-5)10-13-7(4-18-10)11(16)17/h2,7,10,13-15H,3-4H2,1H3,(H,16,17)/p+1/t7-,10+/m0/s1
AuxInfo	1/1/N:10,1,11,7,5,3,9,2,4,8,6,12,13,17,15,14,16,18/E:(16,17)/F:m/E:m/rA:32cCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;;;s2;s6s7;s5;s3;s1d5;s8s9;d6;s4;s6;s11;s7s8;s1;s7;s7;s8;s9;s10;s10;s10;s11;s11;s13;s15;s17;s13;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.3691,-3.8972,0;1.4018,-1.8112,0;0,-1,0;.6597,-2.4816,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;-.207,-1.98,0;.0376,-4.8108,0;1.7328,-.0038,0;-1.3636,-3.7926,0;-2.5981,-.505,0;.999,-.8956,0;-1.3012,1.7514,0;1.6955,-2.2158,0;1.8354,-1.5623,0;-.4973,-.9481,0;1.0316,-2.8159,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.6826,-1.8257,0;2.1662,.2456,0;-2.5974,-1.005,0;-.4105,-2.4367,0;
Duplicates	ChEBI195385_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p7.sdf