CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195398 (108500)

Formula C₂₃H₃₁N₃O₄S₂

MW 477.64

InChIKey XFILPEOLDIKJHX-CHHPPJJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.2703

PSA 161.07

MR 127.946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.02368

PM7_Total_Energy_ev -5336.51459

PM7_Electronic_Energy_ev -51412.80175

PM7_Dipole_Debye 1.26049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 443

PM7_COSMO_Volue_cubic_ang 601.55

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 3.1114068861522997

OPENEYE_Name (2~{R})-~{N}-[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[(1~{S})-2-(hydroxyamino)-2-oxo-1-(2-thienylsulfanylmethyl)ethyl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC)NC(=O)C(CC(C)C)C(C(=O)NO)CSc2cccs2

Canonical_SMILES CNC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C(=O)NO)CSc1cccs1)CC(C)C)Cc1ccccc1

InChI 1/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H

InChI_3D 1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,7,8,18,17,19,23,9,20,21,22,10,11,12,13,24,25,26,27,28,29,30,31,32/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;;s9;;;s11s18;s12s19s20;s13s17;s14s15s18;s13s16;s11s22;s12;d11;d12;d13;s26;s8s10;s10s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s30;/rC:6.9919,-6.3772,0;6.0413,-6.6877,0;7.2041,-5.3999,0;;5.2953,-6.014,0;6.458,-4.7263,0;1.0015,0,0;-.3065,.9518,0;5.4998,-5.0299,0;1.3133,.9518,0;3.8212,-1.4932,0;4.4194,.6613,0;2.7165,-2.5168,0;6.646,-1.3492,0;6.718,-2.7615,0;1.0228,-2.1543,0;4.201,-3.8571,0;5.2336,-1.4212,0;3.007,.5893,0;4.4914,-.751,0;3.7492,-.0809,0;3.4587,-3.1869,0;5.9758,-2.0914,0;1.7651,-2.8244,0;4.1289,-2.4447,0;5.3972,.4521,0;2.8434,-1.284,0;4.1117,1.6128,0;2.9258,-1.5389,0;6.0674,1.1943,0;.5008,1.5426,0;2.2648,1.2595,0;7.363,-6.7123,0;5.9374,-7.1767,0;7.68,-5.2468,0;-.2944,-.4041,0;4.82,-6.1693,0;6.5641,-4.2377,0;1.2949,-.4049,0;-.7821,1.1061,0;6.2749,-1.0141,0;6.9811,-.9781,0;7.0171,-1.6843,0;7.0531,-2.3904,0;6.3829,-3.1326,0;7.0891,-3.0966,0;.6878,-2.5254,0;1.3579,-1.7832,0;.6517,-1.8192,0;3.8659,-4.2282,0;4.536,-3.486,0;5.5687,-1.0501,0;4.8985,-1.7923,0;2.6719,.2182,0;3.3421,.9604,0;4.8265,-.3799,0;3.4141,-.452,0;3.1237,-3.558,0;5.6407,-2.4625,0;1.6604,-3.3134,0;4.6178,-2.5494,0;5.5511,-.0237,0;6.5563,1.0896,0;

Duplicates ChEBI195398

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195398.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195398.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195398.sdf

Formula	C₂₃H₃₁N₃O₄S₂
MW	477.64
InChIKey	XFILPEOLDIKJHX-CHHPPJJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.2703
PSA	161.07
MR	127.946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.02368
PM7_Total_Energy_ev	-5336.51459
PM7_Electronic_Energy_ev	-51412.80175
PM7_Dipole_Debye	1.26049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	443
PM7_COSMO_Volue_cubic_ang	601.55
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	3.1114068861522997
OPENEYE_Name	(2~{R})-~{N}-[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]-2-[(1~{S})-2-(hydroxyamino)-2-oxo-1-(2-thienylsulfanylmethyl)ethyl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC)NC(=O)C(CC(C)C)C(C(=O)NO)CSc2cccs2
Canonical_SMILES	CNC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C(=O)NO)CSc1cccs1)CC(C)C)Cc1ccccc1
InChI	1/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/f/h24-26H
InChI_3D	1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,7,8,18,17,19,23,9,20,21,22,10,11,12,13,24,25,26,27,28,29,30,31,32/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;;;;s9;;;s11s18;s12s19s20;s13s17;s14s15s18;s13s16;s11s22;s12;d11;d12;d13;s26;s8s10;s10s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s30;/rC:6.9919,-6.3772,0;6.0413,-6.6877,0;7.2041,-5.3999,0;;5.2953,-6.014,0;6.458,-4.7263,0;1.0015,0,0;-.3065,.9518,0;5.4998,-5.0299,0;1.3133,.9518,0;3.8212,-1.4932,0;4.4194,.6613,0;2.7165,-2.5168,0;6.646,-1.3492,0;6.718,-2.7615,0;1.0228,-2.1543,0;4.201,-3.8571,0;5.2336,-1.4212,0;3.007,.5893,0;4.4914,-.751,0;3.7492,-.0809,0;3.4587,-3.1869,0;5.9758,-2.0914,0;1.7651,-2.8244,0;4.1289,-2.4447,0;5.3972,.4521,0;2.8434,-1.284,0;4.1117,1.6128,0;2.9258,-1.5389,0;6.0674,1.1943,0;.5008,1.5426,0;2.2648,1.2595,0;7.363,-6.7123,0;5.9374,-7.1767,0;7.68,-5.2468,0;-.2944,-.4041,0;4.82,-6.1693,0;6.5641,-4.2377,0;1.2949,-.4049,0;-.7821,1.1061,0;6.2749,-1.0141,0;6.9811,-.9781,0;7.0171,-1.6843,0;7.0531,-2.3904,0;6.3829,-3.1326,0;7.0891,-3.0966,0;.6878,-2.5254,0;1.3579,-1.7832,0;.6517,-1.8192,0;3.8659,-4.2282,0;4.536,-3.486,0;5.5687,-1.0501,0;4.8985,-1.7923,0;2.6719,.2182,0;3.3421,.9604,0;4.8265,-.3799,0;3.4141,-.452,0;3.1237,-3.558,0;5.6407,-2.4625,0;1.6604,-3.3134,0;4.6178,-2.5494,0;5.5511,-.0237,0;6.5563,1.0896,0;
Duplicates	ChEBI195398
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195398.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195398.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195398.sdf