CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29669_s0_p7 (8766)

Formula C₁₄H₁₆N₂O₃S₂

MW 324.41

InChIKey NYBZAGXTZXPYND-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 1.2998

PSA 124.93

MR 94.5905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.13126

PM7_Total_Energy_ev -3545.60519

PM7_Electronic_Energy_ev -25211.8694

PM7_Dipole_Debye 10.72141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 310.92

PM7_COSMO_Volue_cubic_ang 365.95

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 3.1748343920145192

OPENEYE_Name (2~{R},3~{S},4~{R})-2-[(4~{R})-2-(2-hydroxyphenyl)-4,5-dihydrothiazol-4-yl]-3-methyl-thiazolidin-3-ium-4-carboxylate

SMILES c1ccc(c(c1)C2=NC(CS2)C3[NH+](C(CS3)C(=O)[O-])C)O

Canonical_SMILES OC(=O)[C@@H]1CS[C@@H]([N@H+]1C)[C@H]1CSC(=N1)c1ccccc1O

InChI 1/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/f/h16H

InChI_3D 1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p+1/t9-,10+,13-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,10,9,5,12,11,6,7,13,8,15,16,18,17,19,20,21/E:(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNN+OOO-SSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s10;s12;;d7s12;s11s13s14;d8;s6;s8;s7s10;s9s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s18;s16;/rC:4.137,2.7819,0;4.8832,2.1161,0;3.1856,2.474,0;4.6758,1.1325,0;2.9782,1.4905,0;3.7222,.8147,0;1.3131,.9519,0;.771,-3.838,0;-1.2065,-1.9468,0;-.3065,.9519,0;-.399,-2.5366,0;;.1036,-.9946,0;2.0108,-1.2383,0;1.0014,0,0;.4111,-1.9479,0;.4613,-4.7888,0;3.5159,-.1638,0;1.7493,-3.6308,0;.5007,1.5426,0;-.9008,-.9944,0;4.2402,3.2711,0;5.3583,2.272,0;2.8139,2.8085,0;5.0489,.7996,0;-1.4567,-2.3796,0;-1.6636,-1.7441,0;-.7634,.7488,0;-.5571,1.3846,0;-.7341,-2.9076,0;-.4893,-.1031,0;.5929,-.8914,0;1.8081,-.7813,0;2.2135,-1.6954,0;2.4679,-1.0356,0;3.888,-.4977,0;.6608,-2.3811,0;

Duplicates ChEBI29669_s0_p7;ChEBI67183_p7;ChEBI67185_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p7.sdf

Formula	C₁₄H₁₆N₂O₃S₂
MW	324.41
InChIKey	NYBZAGXTZXPYND-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	1.2998
PSA	124.93
MR	94.5905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.13126
PM7_Total_Energy_ev	-3545.60519
PM7_Electronic_Energy_ev	-25211.8694
PM7_Dipole_Debye	10.72141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	310.92
PM7_COSMO_Volue_cubic_ang	365.95
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	3.1748343920145192
OPENEYE_Name	(2~{R},3~{S},4~{R})-2-[(4~{R})-2-(2-hydroxyphenyl)-4,5-dihydrothiazol-4-yl]-3-methyl-thiazolidin-3-ium-4-carboxylate
SMILES	c1ccc(c(c1)C2=NC(CS2)C3[NH+](C(CS3)C(=O)[O-])C)O
Canonical_SMILES	OC(=O)[C@@H]1CS[C@@H]([N@H+]1C)[C@H]1CSC(=N1)c1ccccc1O
InChI	1/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/f/h16H
InChI_3D	1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p+1/t9-,10+,13-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,10,9,5,12,11,6,7,13,8,15,16,18,17,19,20,21/E:(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNN+OOO-SSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9;s10;s12;;d7s12;s11s13s14;d8;s6;s8;s7s10;s9s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s18;s16;/rC:4.137,2.7819,0;4.8832,2.1161,0;3.1856,2.474,0;4.6758,1.1325,0;2.9782,1.4905,0;3.7222,.8147,0;1.3131,.9519,0;.771,-3.838,0;-1.2065,-1.9468,0;-.3065,.9519,0;-.399,-2.5366,0;;.1036,-.9946,0;2.0108,-1.2383,0;1.0014,0,0;.4111,-1.9479,0;.4613,-4.7888,0;3.5159,-.1638,0;1.7493,-3.6308,0;.5007,1.5426,0;-.9008,-.9944,0;4.2402,3.2711,0;5.3583,2.272,0;2.8139,2.8085,0;5.0489,.7996,0;-1.4567,-2.3796,0;-1.6636,-1.7441,0;-.7634,.7488,0;-.5571,1.3846,0;-.7341,-2.9076,0;-.4893,-.1031,0;.5929,-.8914,0;1.8081,-.7813,0;2.2135,-1.6954,0;2.4679,-1.0356,0;3.888,-.4977,0;.6608,-2.3811,0;
Duplicates	ChEBI29669_s0_p7;ChEBI67183_p7;ChEBI67185_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29669_s0_p7.sdf