CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195385_s0_p0 (108489)

Formula C₁₁H₁₄N₂O₄S

MW 270.3

InChIKey CDNKRUFYOOECEU-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.34

logP 0.7049

PSA 127.98

MR 70.7063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.48978

PM7_Total_Energy_ev -3270.23943

PM7_Electronic_Energy_ev -21155.18123

PM7_Dipole_Debye 4.26073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 269.61

PM7_COSMO_Volue_cubic_ang 298.56

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.226048827190043

OPENEYE_Name (2~{R},4~{R})-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]thiazolidine-4-carboxylic acid

SMILES c1c(c(c(c(n1)C)O)C2NC(CS2)C(=O)O)CO

Canonical_SMILES OCc1cnc(c(c1[C@H]1SC[C@H](N1)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/h16H

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)/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:10,1,11,7,5,3,9,2,4,8,6,12,13,17,15,16,14,18/rA:32cCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/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;s16;s17;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;.0719,-3.2905,0;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;.4785,-4.2041,0;1.7328,-.0038,0;-.9227,-3.1859,0;-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;-.6637,-2.1834,0;2.1662,.2456,0;-1.2166,-3.5904,0;-2.5974,-1.005,0;

Duplicates ChEBI195385_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p0.sdf

Formula	C₁₁H₁₄N₂O₄S
MW	270.3
InChIKey	CDNKRUFYOOECEU-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.34
logP	0.7049
PSA	127.98
MR	70.7063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.48978
PM7_Total_Energy_ev	-3270.23943
PM7_Electronic_Energy_ev	-21155.18123
PM7_Dipole_Debye	4.26073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	269.61
PM7_COSMO_Volue_cubic_ang	298.56
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.226048827190043
OPENEYE_Name	(2~{R},4~{R})-2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]thiazolidine-4-carboxylic acid
SMILES	c1c(c(c(c(n1)C)O)C2NC(CS2)C(=O)O)CO
Canonical_SMILES	OCc1cnc(c(c1[C@H]1SC[C@H](N1)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/h16H
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)/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:10,1,11,7,5,3,9,2,4,8,6,12,13,17,15,16,14,18/rA:32cCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/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;s16;s17;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;.0719,-3.2905,0;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;.4785,-4.2041,0;1.7328,-.0038,0;-.9227,-3.1859,0;-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;-.6637,-2.1834,0;2.1662,.2456,0;-1.2166,-3.5904,0;-2.5974,-1.005,0;
Duplicates	ChEBI195385_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195385_s0_p0.sdf