CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31182 (9176)

Formula C₂₀H₂₆N₂O₅S

MW 406.5

InChIKey FHHHOYXPRDYHEZ-MRPQGQGYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.0341

PSA 129.08

MR 111.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.67114

PM7_Total_Energy_ev -4834.6192

PM7_Electronic_Energy_ev -41821.96716

PM7_Dipole_Debye 5.42995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 392.7

PM7_COSMO_Volue_cubic_ang 493.02

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.940751163467132

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(2~{S})-3-acetylsulfanyl-2-methyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(C)CSC(=O)C

Canonical_SMILES CC(=O)SC[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)C

InChI 1/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/f/h21,26H

InChI_3D 1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1

AuxInfo 1/1/N:16,15,1,2,3,11,4,5,12,13,17,18,19,10,6,20,14,7,8,9,22,21,26,23,24,25,27,28/E:(4,5)(7,8)(26,27)/F:16,15,1,2,3,11,4,5,12,13,17,18,19,10,6,20,14,7,8,9,22,21,26,23,24,27,25,28/E:(4,5)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;s10;;s6;;s8s16s18;s9s17;s8s13s14;s7s20;d7;d8;d9;d10;s9;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s27;/rC:5.3148,-2.5256,0;4.3148,-2.5274,0;5.8182,-1.6615,0;3.8131,-1.6563,0;5.3166,-.7904,0;4.3115,-.7834,0;1.8142,1.8173,0;.4993,2.5426,0;4.1799,1.4487,0;1.6298,4.7764,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1285,5.6432,0;-1.2343,3.54,0;3.8124,.0831,0;.1312,3.9081,0;-.3675,3.0413,0;3.3133,.9497,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3645,3.0439,0;5.0453,.9478,0;2.1312,3.9111,0;4.1809,2.4487,0;.6298,4.7749,0;5.5643,-2.9588,0;4.0649,-2.9605,0;6.3182,-1.6628,0;3.3131,-1.6573,0;5.5683,-.3584,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.5619,5.3938,0;2.3778,6.0766,0;1.6951,5.8925,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;3.3791,-.1664,0;4.2457,.3327,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;2.88,.7001,0;3.0647,2.249,0;4.6142,2.6983,0;

Duplicates ChEBI31182

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31182.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31182.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31182.sdf

Formula	C₂₀H₂₆N₂O₅S
MW	406.5
InChIKey	FHHHOYXPRDYHEZ-MRPQGQGYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.0341
PSA	129.08
MR	111.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.67114
PM7_Total_Energy_ev	-4834.6192
PM7_Electronic_Energy_ev	-41821.96716
PM7_Dipole_Debye	5.42995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	392.7
PM7_COSMO_Volue_cubic_ang	493.02
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.940751163467132
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-3-acetylsulfanyl-2-methyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(C)CSC(=O)C
Canonical_SMILES	CC(=O)SC[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
InChI	1/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/f/h21,26H
InChI_3D	1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
AuxInfo	1/1/N:16,15,1,2,3,11,4,5,12,13,17,18,19,10,6,20,14,7,8,9,22,21,26,23,24,25,27,28/E:(4,5)(7,8)(26,27)/F:16,15,1,2,3,11,4,5,12,13,17,18,19,10,6,20,14,7,8,9,22,21,26,23,24,27,25,28/E:(4,5)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;s10;;s6;;s8s16s18;s9s17;s8s13s14;s7s20;d7;d8;d9;d10;s9;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s27;/rC:5.3148,-2.5256,0;4.3148,-2.5274,0;5.8182,-1.6615,0;3.8131,-1.6563,0;5.3166,-.7904,0;4.3115,-.7834,0;1.8142,1.8173,0;.4993,2.5426,0;4.1799,1.4487,0;1.6298,4.7764,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1285,5.6432,0;-1.2343,3.54,0;3.8124,.0831,0;.1312,3.9081,0;-.3675,3.0413,0;3.3133,.9497,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3645,3.0439,0;5.0453,.9478,0;2.1312,3.9111,0;4.1809,2.4487,0;.6298,4.7749,0;5.5643,-2.9588,0;4.0649,-2.9605,0;6.3182,-1.6628,0;3.3131,-1.6573,0;5.5683,-.3584,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.5619,5.3938,0;2.3778,6.0766,0;1.6951,5.8925,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;3.3791,-.1664,0;4.2457,.3327,0;-.3022,4.1574,0;.5646,3.6587,0;-.6169,2.6079,0;2.88,.7001,0;3.0647,2.249,0;4.6142,2.6983,0;
Duplicates	ChEBI31182
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31182.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31182.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31182.sdf