CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29707_s0_p0 (8782)

Formula C₂₁H₂₇N₃O₄S₃

MW 481.64

InChIKey JHYVWAMMAMCUIR-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 1.861

PSA 190.41

MR 140.61

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.80343

PM7_Total_Energy_ev -5213.32197

PM7_Electronic_Energy_ev -47329.00017

PM7_Dipole_Debye 2.34031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 429.97

PM7_COSMO_Volue_cubic_ang 556.98

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 2.798593884892086

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-4-yl]-1,1-dimethyl-ethyl]-4-methyl-5~{H}-thiazole-4-carboxylic acid

SMILES c1ccc(c(c1)C2=NC(CS2)C3NC(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](N1)[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/h27H

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)/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:18,19,17,1,2,3,4,11,10,12,5,14,13,6,20,7,15,8,9,21,16,24,22,23,26,28,27,25,29,31,30/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;-.5115,-5.7424,0;-2.4308,-8.4243,0;-.3065,.9519,0;1.6597,-2.4021,0;-.8519,-7.3258,0;;.9911,-3.1458,0;.1814,-1.7406,0;-1.7181,-6.826,0;-2.6687,-6.5156,0;-.8761,-4.376,0;.8549,-5.3777,0;.4903,-4.0113,0;-.0106,-4.8768,0;1.0014,0,0;-1.5076,-5.847,0;.0771,-2.7368,0;-1.8435,-9.2337,0;2.8023,-.3946,0;-3.4254,-8.5283,0;1.3558,-4.5122,0;.5007,1.5426,0;-.1047,-6.6608,0;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;-1.1465,-7.7298,0;-.4816,-7.6617,0;-.4893,-.1031,0;1.3956,-3.4397,0;-.3186,-1.7405,0;-2.5135,-6.0403,0;-2.8239,-6.9909,0;-3.144,-6.3604,0;-1.1266,-4.8087,0;-.6257,-3.9432,0;-1.3089,-4.1255,0;1.1053,-4.945,0;.6045,-5.8105,0;1.2877,-5.6282,0;.0575,-3.7609,0;-.3561,-2.9864,0;3.1744,-.7286,0;-3.629,-8.985,0;1.789,-4.2626,0;

Duplicates ChEBI29707_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p0.sdf

Formula	C₂₁H₂₇N₃O₄S₃
MW	481.64
InChIKey	JHYVWAMMAMCUIR-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	1.861
PSA	190.41
MR	140.61
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.80343
PM7_Total_Energy_ev	-5213.32197
PM7_Electronic_Energy_ev	-47329.00017
PM7_Dipole_Debye	2.34031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	429.97
PM7_COSMO_Volue_cubic_ang	556.98
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	2.798593884892086
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-4-yl]-1,1-dimethyl-ethyl]-4-methyl-5~{H}-thiazole-4-carboxylic acid
SMILES	c1ccc(c(c1)C2=NC(CS2)C3NC(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](N1)[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/h27H
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)/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:18,19,17,1,2,3,4,11,10,12,5,14,13,6,20,7,15,8,9,21,16,24,22,23,26,28,27,25,29,31,30/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;-.5115,-5.7424,0;-2.4308,-8.4243,0;-.3065,.9519,0;1.6597,-2.4021,0;-.8519,-7.3258,0;;.9911,-3.1458,0;.1814,-1.7406,0;-1.7181,-6.826,0;-2.6687,-6.5156,0;-.8761,-4.376,0;.8549,-5.3777,0;.4903,-4.0113,0;-.0106,-4.8768,0;1.0014,0,0;-1.5076,-5.847,0;.0771,-2.7368,0;-1.8435,-9.2337,0;2.8023,-.3946,0;-3.4254,-8.5283,0;1.3558,-4.5122,0;.5007,1.5426,0;-.1047,-6.6608,0;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;-1.1465,-7.7298,0;-.4816,-7.6617,0;-.4893,-.1031,0;1.3956,-3.4397,0;-.3186,-1.7405,0;-2.5135,-6.0403,0;-2.8239,-6.9909,0;-3.144,-6.3604,0;-1.1266,-4.8087,0;-.6257,-3.9432,0;-1.3089,-4.1255,0;1.1053,-4.945,0;.6045,-5.8105,0;1.2877,-5.6282,0;.0575,-3.7609,0;-.3561,-2.9864,0;3.1744,-.7286,0;-3.629,-8.985,0;1.789,-4.2626,0;
Duplicates	ChEBI29707_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29707_s0_p0.sdf