CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186227 (2528061)

Formula C₂₉H₃₂N₆O₅S₃

MW 640.79

InChIKey REWGPNVJQDQJRC-GMMGIOMQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.02

logP 5.7165

PSA 247.99

MR 167.431

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.70444

PM7_Total_Energy_ev -7118.15075

PM7_Electronic_Energy_ev -68744.04202

PM7_Dipole_Debye 4.66487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.535

PM7_COSMO_Area_square_ang 619.61

PM7_COSMO_Volue_cubic_ang 747.37

PM7_Electron_Affinity_ev 1.535

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -5.3825

PM7_Electronigativity_ev 5.3825

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 3.7649520792722546

OPENEYE_Name 2-[2-[2-[(1~{R})-1-[[(2~{S},3~{S})-2-[[(2~{R})-2-acetamido-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]ethyl]thiazol-4-yl]thiazol-4-yl]thiazole-4-carboxylic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(c2nc(cs2)c3nc(cs3)c4nc(cs4)C(=O)O)C)C(C)CC)NC(=O)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@@H](c1scc(n1)c1scc(n1)c1scc(n1)C(=O)O)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C)C

InChI 1/C29H32N6O5S3/c1-5-15(2)23(35-24(37)19(31-17(4)36)11-18-9-7-6-8-10-18)25(38)30-16(3)26-32-20(12-41-26)27-33-21(13-42-27)28-34-22(14-43-28)29(39)40/h6-10,12-16,19,23H,5,11H2,1-4H3,(H,30,38)(H,31,36)(H,35,37)(H,39,40)/f/h30-31,35,39H

InChI_3D 1S/C29H32N6O5S3/c1-5-15(2)23(35-24(37)19(31-17(4)36)11-18-9-7-6-8-10-18)25(38)30-16(3)26-32-20(12-41-26)27-33-21(13-42-27)28-34-22(14-43-28)29(39)40/h6-10,12-16,19,23H,5,11H2,1-4H3,(H,30,38)(H,31,36)(H,35,37)(H,39,40)/t15-,16+,19+,23-/m0/s1

AuxInfo 1/1/N:21,23,22,20,25,1,2,3,4,5,24,7,6,8,29,26,17,9,28,11,10,12,27,19,18,15,14,13,16,33,34,31,30,32,35,37,39,38,36,40,43,41,42/E:(7,8)(9,10)(39,40)/F:21,23,22,20,25,1,2,3,4,5,24,7,6,8,29,26,17,9,28,11,10,12,27,19,18,15,14,13,16,33,34,31,30,32,35,37,39,38,40,36,43,41,42/E:(7,8)(9,10)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;d7;d8;s10;s11;;s12;;;;s17;;;;s9;s21;s15s22;s18;s19s24;s23s25s27;s10d14;s11d15;s12d13;s18s26;s17s28;s19s27;d16;d17;d18;d19;s16;s6s14;s8s13;s7s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;s40;/rC:6.4193,6.7801,0;6.3105,5.786,0;7.3322,7.1883,0;7.123,5.1941,0;8.1446,6.5964,0;-.3065,.9519,0;3.0736,.6719,0;-1.8991,-1.7602,0;8.0441,5.5963,0;;2.2646,1.2597,0;-1.0917,-2.3502,0;-.5889,-.8082,0;1.3131,.9519,0;3.5782,2.2109,0;-1.093,-3.3502,0;10.592,3.5742,0;5.8894,2.8358,0;8.2808,2.9493,0;11.4002,2.9853,0;9.1223,.4803,0;3.3588,3.6079,0;6.917,.8498,0;9.4586,4.5658,0;8.3141,1.0692,0;4.167,3.0191,0;6.6976,2.2469,0;8.8697,3.7575,0;7.5058,1.658,0;1.0014,0,0;2.5765,2.2112,0;-.2815,-1.7616,0;4.9753,2.4302,0;9.6779,3.1687,0;7.2865,3.0551,0;-1.9597,-3.849,0;10.6979,4.5686,0;5.9952,3.8301,0;8.6864,2.0352,0;-.2276,-3.8513,0;.5007,1.5426,0;-1.5933,-.8079,0;3.8864,1.2549,0;6.0151,7.0745,0;5.8532,5.5839,0;7.3844,7.6856,0;7.0686,4.697,0;8.6011,6.8005,0;-.7821,1.1062,0;3.0721,.1719,0;-2.3746,-1.9149,0;11.6947,3.3894,0;11.1058,2.5812,0;11.8044,2.6909,0;8.8279,.0762,0;9.4167,.8844,0;9.5264,.1859,0;3.6532,4.0121,0;3.0644,3.2038,0;2.9547,3.9024,0;6.5129,1.1442,0;7.3211,.5554,0;6.6225,.4457,0;9.8627,4.2713,0;9.753,4.9699,0;8.6085,1.4733,0;8.0196,.6651,0;4.4615,3.4232,0;6.4032,1.8428,0;8.4656,4.0519,0;7.8003,2.0622,0;4.9223,1.933,0;9.625,2.6715,0;7.0837,3.5122,0;-.2283,-4.3513,0;

Duplicates CHEMBL5186227

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186227.sdf

Formula	C₂₉H₃₂N₆O₅S₃
MW	640.79
InChIKey	REWGPNVJQDQJRC-GMMGIOMQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.02
logP	5.7165
PSA	247.99
MR	167.431
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.70444
PM7_Total_Energy_ev	-7118.15075
PM7_Electronic_Energy_ev	-68744.04202
PM7_Dipole_Debye	4.66487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.535
PM7_COSMO_Area_square_ang	619.61
PM7_COSMO_Volue_cubic_ang	747.37
PM7_Electron_Affinity_ev	1.535
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-5.3825
PM7_Electronigativity_ev	5.3825
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	3.7649520792722546
OPENEYE_Name	2-[2-[2-[(1~{R})-1-[[(2~{S},3~{S})-2-[[(2~{R})-2-acetamido-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]ethyl]thiazol-4-yl]thiazol-4-yl]thiazole-4-carboxylic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(c2nc(cs2)c3nc(cs3)c4nc(cs4)C(=O)O)C)C(C)CC)NC(=O)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@@H](c1scc(n1)c1scc(n1)c1scc(n1)C(=O)O)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C)C
InChI	1/C29H32N6O5S3/c1-5-15(2)23(35-24(37)19(31-17(4)36)11-18-9-7-6-8-10-18)25(38)30-16(3)26-32-20(12-41-26)27-33-21(13-42-27)28-34-22(14-43-28)29(39)40/h6-10,12-16,19,23H,5,11H2,1-4H3,(H,30,38)(H,31,36)(H,35,37)(H,39,40)/f/h30-31,35,39H
InChI_3D	1S/C29H32N6O5S3/c1-5-15(2)23(35-24(37)19(31-17(4)36)11-18-9-7-6-8-10-18)25(38)30-16(3)26-32-20(12-41-26)27-33-21(13-42-27)28-34-22(14-43-28)29(39)40/h6-10,12-16,19,23H,5,11H2,1-4H3,(H,30,38)(H,31,36)(H,35,37)(H,39,40)/t15-,16+,19+,23-/m0/s1
AuxInfo	1/1/N:21,23,22,20,25,1,2,3,4,5,24,7,6,8,29,26,17,9,28,11,10,12,27,19,18,15,14,13,16,33,34,31,30,32,35,37,39,38,36,40,43,41,42/E:(7,8)(9,10)(39,40)/F:21,23,22,20,25,1,2,3,4,5,24,7,6,8,29,26,17,9,28,11,10,12,27,19,18,15,14,13,16,33,34,31,30,32,35,37,39,38,40,36,43,41,42/E:(7,8)(9,10)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;d7;d8;s10;s11;;s12;;;;s17;;;;s9;s21;s15s22;s18;s19s24;s23s25s27;s10d14;s11d15;s12d13;s18s26;s17s28;s19s27;d16;d17;d18;d19;s16;s6s14;s8s13;s7s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;s40;/rC:6.4193,6.7801,0;6.3105,5.786,0;7.3322,7.1883,0;7.123,5.1941,0;8.1446,6.5964,0;-.3065,.9519,0;3.0736,.6719,0;-1.8991,-1.7602,0;8.0441,5.5963,0;;2.2646,1.2597,0;-1.0917,-2.3502,0;-.5889,-.8082,0;1.3131,.9519,0;3.5782,2.2109,0;-1.093,-3.3502,0;10.592,3.5742,0;5.8894,2.8358,0;8.2808,2.9493,0;11.4002,2.9853,0;9.1223,.4803,0;3.3588,3.6079,0;6.917,.8498,0;9.4586,4.5658,0;8.3141,1.0692,0;4.167,3.0191,0;6.6976,2.2469,0;8.8697,3.7575,0;7.5058,1.658,0;1.0014,0,0;2.5765,2.2112,0;-.2815,-1.7616,0;4.9753,2.4302,0;9.6779,3.1687,0;7.2865,3.0551,0;-1.9597,-3.849,0;10.6979,4.5686,0;5.9952,3.8301,0;8.6864,2.0352,0;-.2276,-3.8513,0;.5007,1.5426,0;-1.5933,-.8079,0;3.8864,1.2549,0;6.0151,7.0745,0;5.8532,5.5839,0;7.3844,7.6856,0;7.0686,4.697,0;8.6011,6.8005,0;-.7821,1.1062,0;3.0721,.1719,0;-2.3746,-1.9149,0;11.6947,3.3894,0;11.1058,2.5812,0;11.8044,2.6909,0;8.8279,.0762,0;9.4167,.8844,0;9.5264,.1859,0;3.6532,4.0121,0;3.0644,3.2038,0;2.9547,3.9024,0;6.5129,1.1442,0;7.3211,.5554,0;6.6225,.4457,0;9.8627,4.2713,0;9.753,4.9699,0;8.6085,1.4733,0;8.0196,.6651,0;4.4615,3.4232,0;6.4032,1.8428,0;8.4656,4.0519,0;7.8003,2.0622,0;4.9223,1.933,0;9.625,2.6715,0;7.0837,3.5122,0;-.2283,-4.3513,0;
Duplicates	CHEMBL5186227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186227.sdf