CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109963_s0_p0 (10744)

Formula C₃₃H₄₃N₃O₆S₂

MW 641.84

InChIKey PHJAQQYVZYKVSA-QWZGGXJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.73

logP 5.9728

PSA 166.56

MR 177.539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.85312

PM7_Total_Energy_ev -7318.16725

PM7_Electronic_Energy_ev -80162.32889

PM7_Dipole_Debye 8.22343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 595.46

PM7_COSMO_Volue_cubic_ang 799.82

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 2.7201320949432404

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S},3~{R})-2-[(2-benzylsulfonylacetyl)amino]-3-methyl-pentyl]-(1-naphthylmethyl)amino]acetyl]amino]-4-methylsulfanyl-butanoic acid

SMILES c1ccc(cc1)CS(=O)(=O)CC(=O)NC(CN(Cc2cccc3c2cccc3)CC(=O)NC(C(=O)O)CCSC)C(C)CC

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)CN(Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)CS(=O)(=O)Cc1ccccc1

InChI 1/C33H43N3O6S2/c1-4-24(2)30(35-32(38)23-44(41,42)22-25-11-6-5-7-12-25)20-36(21-31(37)34-29(33(39)40)17-18-43-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-30H,4,17-23H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/f/h34-35,39H

InChI_3D 1S/C33H43N3O6S2/c1-4-24(2)30(35-32(38)23-44(41,42)22-25-11-6-5-7-12-25)20-36(21-31(37)34-29(33(39)40)17-18-43-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-30H,4,17-23H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/t24-,29+,30-/m1/s1

AuxInfo 1/1/N:20,21,22,27,1,4,5,2,3,6,10,11,7,9,12,8,28,30,23,29,25,24,26,32,15,13,16,14,31,33,17,18,19,34,35,36,37,38,39,42,40,41,43,44/E:(6,7)(11,12)(39,40)(41,42)/F:20,21,22,27,1,4,5,2,3,6,10,11,7,9,12,8,28,30,23,29,25,24,26,32,15,13,16,14,31,33,17,18,19,34,35,36,37,38,42,39,40,41,43,44/E:(6,7)(11,12)(41,42)/CRV:44.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;;;;s16;s15;s17;s18;s20;;;s28;s19s28;s21s27;s29s32;s17s31;s18s33;s23s25s29;d17;d18;d19;;;s19;s22s30;s24s26d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s42;/rC:8.8466,-1.5421,0;;0,1.0057,0;7.8466,-1.5477,0;9.3468,-.6762,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.3417,-.6785,0;8.8419,.193,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;7.8368,.1963,0;2.6012,1.5124,0;.8611,4.5078,0;5.8275,3.655,0;-1.3686,3.6358,0;6.9193,6.024,0;4.6876,5.884,0;-4.3403,6.4939,0;2.5985,2.5124,0;7.3345,1.0609,0;1.7285,4.0101,0;6.3298,2.7903,0;6.0546,5.5216,0;-1.7383,5.0008,0;3.4605,4.0147,0;-2.6056,5.4985,0;-.8709,4.5031,0;5.1899,5.0193,0;4.3252,4.517,0;-.0035,4.0055,0;4.8275,3.6523,0;2.5959,3.5124,0;.8585,5.5078,0;6.3252,4.5224,0;-2.3686,3.6331,0;5.9675,1.4233,0;7.6968,2.4279,0;-.8663,2.7711,0;-3.473,5.9962,0;6.8322,1.9256,0;9.0978,-1.9745,0;-.4327,-.2506,0;-.4337,1.2544,0;7.5984,-1.9817,0;9.8468,-.6756,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.8417,-.6813,0;9.092,.626,0;3.9064,1.258,0;6.6681,6.4563,0;7.1704,5.5916,0;7.3516,6.2751,0;4.2553,5.6329,0;5.1199,6.1352,0;4.4364,6.3164,0;-4.5892,6.0602,0;-4.0915,6.9276,0;-4.774,6.7427,0;2.0985,2.5111,0;3.0985,2.5137,0;6.9021,.8098,0;7.7668,1.3121,0;1.9773,4.4438,0;1.4797,3.5764,0;6.7622,3.0415,0;5.8975,2.5392,0;6.3058,5.0893,0;5.8034,5.954,0;-1.4894,5.4345,0;-1.9871,4.5671,0;3.2094,4.447,0;3.7117,3.5824,0;-2.8545,5.0648,0;-2.3568,5.9322,0;-.6221,4.9368,0;5.4411,4.587,0;4.0741,4.9494,0;-.0022,3.5055,0;4.5787,3.2187,0;-1.1151,2.3374,0;

Duplicates CHEMBL109963_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p0.sdf

Formula	C₃₃H₄₃N₃O₆S₂
MW	641.84
InChIKey	PHJAQQYVZYKVSA-QWZGGXJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.73
logP	5.9728
PSA	166.56
MR	177.539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.85312
PM7_Total_Energy_ev	-7318.16725
PM7_Electronic_Energy_ev	-80162.32889
PM7_Dipole_Debye	8.22343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	595.46
PM7_COSMO_Volue_cubic_ang	799.82
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	2.7201320949432404
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S},3~{R})-2-[(2-benzylsulfonylacetyl)amino]-3-methyl-pentyl]-(1-naphthylmethyl)amino]acetyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	c1ccc(cc1)CS(=O)(=O)CC(=O)NC(CN(Cc2cccc3c2cccc3)CC(=O)NC(C(=O)O)CCSC)C(C)CC
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)CN(Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC(=O)CS(=O)(=O)Cc1ccccc1
InChI	1/C33H43N3O6S2/c1-4-24(2)30(35-32(38)23-44(41,42)22-25-11-6-5-7-12-25)20-36(21-31(37)34-29(33(39)40)17-18-43-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-30H,4,17-23H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/f/h34-35,39H
InChI_3D	1S/C33H43N3O6S2/c1-4-24(2)30(35-32(38)23-44(41,42)22-25-11-6-5-7-12-25)20-36(21-31(37)34-29(33(39)40)17-18-43-3)19-27-15-10-14-26-13-8-9-16-28(26)27/h5-16,24,29-30H,4,17-23H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/t24-,29+,30-/m1/s1
AuxInfo	1/1/N:20,21,22,27,1,4,5,2,3,6,10,11,7,9,12,8,28,30,23,29,25,24,26,32,15,13,16,14,31,33,17,18,19,34,35,36,37,38,39,42,40,41,43,44/E:(6,7)(11,12)(39,40)(41,42)/F:20,21,22,27,1,4,5,2,3,6,10,11,7,9,12,8,28,30,23,29,25,24,26,32,15,13,16,14,31,33,17,18,19,34,35,36,37,38,42,39,40,41,43,44/E:(6,7)(11,12)(41,42)/CRV:44.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7s9;d8s13;d10s11;d12s14;;;;;;;s16;s15;s17;s18;s20;;;s28;s19s28;s21s27;s29s32;s17s31;s18s33;s23s25s29;d17;d18;d19;;;s19;s22s30;s24s26d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s42;/rC:8.8466,-1.5421,0;;0,1.0057,0;7.8466,-1.5477,0;9.3468,-.6762,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.3417,-.6785,0;8.8419,.193,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;7.8368,.1963,0;2.6012,1.5124,0;.8611,4.5078,0;5.8275,3.655,0;-1.3686,3.6358,0;6.9193,6.024,0;4.6876,5.884,0;-4.3403,6.4939,0;2.5985,2.5124,0;7.3345,1.0609,0;1.7285,4.0101,0;6.3298,2.7903,0;6.0546,5.5216,0;-1.7383,5.0008,0;3.4605,4.0147,0;-2.6056,5.4985,0;-.8709,4.5031,0;5.1899,5.0193,0;4.3252,4.517,0;-.0035,4.0055,0;4.8275,3.6523,0;2.5959,3.5124,0;.8585,5.5078,0;6.3252,4.5224,0;-2.3686,3.6331,0;5.9675,1.4233,0;7.6968,2.4279,0;-.8663,2.7711,0;-3.473,5.9962,0;6.8322,1.9256,0;9.0978,-1.9745,0;-.4327,-.2506,0;-.4337,1.2544,0;7.5984,-1.9817,0;9.8468,-.6756,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;6.8417,-.6813,0;9.092,.626,0;3.9064,1.258,0;6.6681,6.4563,0;7.1704,5.5916,0;7.3516,6.2751,0;4.2553,5.6329,0;5.1199,6.1352,0;4.4364,6.3164,0;-4.5892,6.0602,0;-4.0915,6.9276,0;-4.774,6.7427,0;2.0985,2.5111,0;3.0985,2.5137,0;6.9021,.8098,0;7.7668,1.3121,0;1.9773,4.4438,0;1.4797,3.5764,0;6.7622,3.0415,0;5.8975,2.5392,0;6.3058,5.0893,0;5.8034,5.954,0;-1.4894,5.4345,0;-1.9871,4.5671,0;3.2094,4.447,0;3.7117,3.5824,0;-2.8545,5.0648,0;-2.3568,5.9322,0;-.6221,4.9368,0;5.4411,4.587,0;4.0741,4.9494,0;-.0022,3.5055,0;4.5787,3.2187,0;-1.1151,2.3374,0;
Duplicates	CHEMBL109963_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109963_s0_p0.sdf