CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29707_s0_p7 (8783)

Formula C₂₁H₂₇N₃O₄S₃

MW 481.64

InChIKey JHYVWAMMAMCUIR-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 2.0752

PSA 194.99

MR 141.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.07622

PM7_Total_Energy_ev -5212.60441

PM7_Electronic_Energy_ev -48698.05429

PM7_Dipole_Debye 8.02656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 417.29

PM7_COSMO_Volue_cubic_ang 540.85

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.8131076226080345

OPENEYE_Name (4~{S})-2-[(2~{R})-2-hydroxy-2-[(2~{R},4~{R})-2-[(4~{R})-2-(2-hydroxyphenyl)-4,5-dihydrothiazol-4-yl]thiazolidin-3-ium-4-yl]-1,1-dimethyl-ethyl]-4-methyl-5~{H}-thiazole-4-carboxylate

SMILES c1ccc(c(c1)C2=NC(CS2)C3[NH2+]C(CS3)C(C(C4=NC(CS4)(C(=O)[O-])C)(C)C)O)O

Canonical_SMILES O[C@H](C(C1=N[C@@](CS1)(C)C(=O)O)(C)C)[C@@H]1CS[C@@H]([NH2+]1)[C@H]1CSC(=N1)c1ccccc1O

InChI 1/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/f/h22H

InChI_3D 1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/p+1/t12-,13+,15-,17+,21+/m0/s1

AuxInfo 1/1/N:18,19,17,1,2,3,4,11,10,12,5,14,13,6,20,7,15,8,9,21,16,24,22,23,26,28,25,27,29,31,30/E:(1,2)(27,28)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;;s10;s11;s13;s9s12;s16;;;s14;s8s18s19s20;d7s13;d8s16;s14s15;d9;s6;s9;s20;s7s10;s8s12;s11s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s26;s28;s24;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;3.0087,.5839,0;1.3131,.9519,0;-.8871,-6.3915,0;-2.8065,-9.0735,0;-.3065,.9519,0;1.6597,-2.4021,0;-1.2276,-7.9749,0;;.9911,-3.1458,0;.1814,-1.7406,0;-2.0938,-7.4752,0;-3.0444,-7.1648,0;-1.2518,-5.0251,0;.4793,-6.0269,0;.1146,-4.6605,0;-.3863,-5.526,0;1.0014,0,0;-1.8833,-6.4962,0;.0771,-2.7368,0;-2.2192,-9.8828,0;2.8023,-.3946,0;-3.8011,-9.1775,0;.9801,-5.1613,0;.5007,1.5426,0;-.4804,-7.3099,0;1.1642,-1.5332,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;4.3353,.5688,0;-.7634,.7488,0;-.5571,1.3846,0;1.9938,-2.7741,0;2.0652,-2.1096,0;-1.5222,-8.3789,0;-.8573,-8.3109,0;-.4893,-.1031,0;1.3956,-3.4397,0;-.3186,-1.7405,0;-2.8892,-6.6895,0;-3.1996,-7.6401,0;-3.5197,-7.0096,0;-1.5022,-5.4579,0;-1.0014,-4.5923,0;-1.6846,-4.7747,0;.7297,-5.5941,0;.2288,-6.4596,0;.912,-6.2773,0;-.3182,-4.41,0;-.412,-2.6326,0;3.1744,-.7286,0;1.4134,-4.9118,0;-.078,-3.2121,0;

Duplicates ChEBI29707_s0_p7;ChEBI149525_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p7.sdf

Formula	C₂₁H₂₇N₃O₄S₃
MW	481.64
InChIKey	JHYVWAMMAMCUIR-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	2.0752
PSA	194.99
MR	141.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.07622
PM7_Total_Energy_ev	-5212.60441
PM7_Electronic_Energy_ev	-48698.05429
PM7_Dipole_Debye	8.02656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	417.29
PM7_COSMO_Volue_cubic_ang	540.85
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.8131076226080345
OPENEYE_Name	(4~{S})-2-[(2~{R})-2-hydroxy-2-[(2~{R},4~{R})-2-[(4~{R})-2-(2-hydroxyphenyl)-4,5-dihydrothiazol-4-yl]thiazolidin-3-ium-4-yl]-1,1-dimethyl-ethyl]-4-methyl-5~{H}-thiazole-4-carboxylate
SMILES	c1ccc(c(c1)C2=NC(CS2)C3[NH2+]C(CS3)C(C(C4=NC(CS4)(C(=O)[O-])C)(C)C)O)O
Canonical_SMILES	O[C@H](C(C1=N[C@@](CS1)(C)C(=O)O)(C)C)[C@@H]1CS[C@@H]([NH2+]1)[C@H]1CSC(=N1)c1ccccc1O
InChI	1/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/f/h22H
InChI_3D	1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/p+1/t12-,13+,15-,17+,21+/m0/s1
AuxInfo	1/1/N:18,19,17,1,2,3,4,11,10,12,5,14,13,6,20,7,15,8,9,21,16,24,22,23,26,28,25,27,29,31,30/E:(1,2)(27,28)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;;s10;s11;s13;s9s12;s16;;;s14;s8s18s19s20;d7s13;d8s16;s14s15;d9;s6;s9;s20;s7s10;s8s12;s11s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s26;s28;s24;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;3.0087,.5839,0;1.3131,.9519,0;-.8871,-6.3915,0;-2.8065,-9.0735,0;-.3065,.9519,0;1.6597,-2.4021,0;-1.2276,-7.9749,0;;.9911,-3.1458,0;.1814,-1.7406,0;-2.0938,-7.4752,0;-3.0444,-7.1648,0;-1.2518,-5.0251,0;.4793,-6.0269,0;.1146,-4.6605,0;-.3863,-5.526,0;1.0014,0,0;-1.8833,-6.4962,0;.0771,-2.7368,0;-2.2192,-9.8828,0;2.8023,-.3946,0;-3.8011,-9.1775,0;.9801,-5.1613,0;.5007,1.5426,0;-.4804,-7.3099,0;1.1642,-1.5332,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;4.3353,.5688,0;-.7634,.7488,0;-.5571,1.3846,0;1.9938,-2.7741,0;2.0652,-2.1096,0;-1.5222,-8.3789,0;-.8573,-8.3109,0;-.4893,-.1031,0;1.3956,-3.4397,0;-.3186,-1.7405,0;-2.8892,-6.6895,0;-3.1996,-7.6401,0;-3.5197,-7.0096,0;-1.5022,-5.4579,0;-1.0014,-4.5923,0;-1.6846,-4.7747,0;.7297,-5.5941,0;.2288,-6.4596,0;.912,-6.2773,0;-.3182,-4.41,0;-.412,-2.6326,0;3.1744,-.7286,0;1.4134,-4.9118,0;-.078,-3.2121,0;
Duplicates	ChEBI29707_s0_p7;ChEBI149525_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p7.sdf