CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39488 (12781)

Formula C₂₃H₃₅N₃O₆

MW 449.55

InChIKey MWZOULASPWUGJJ-XCEDZQOUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.0599

PSA 144.83

MR 119.826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.08986

PM7_Total_Energy_ev -5628.94453

PM7_Electronic_Energy_ev -53171.60904

PM7_Dipole_Debye 5.33583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 452.89

PM7_COSMO_Volue_cubic_ang 571.82

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.288957480441539

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{R})-2-[[(2~{R})-2-benzyl-4-(hydroxyamino)-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

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

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

InChI 1/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/f/h24-26,30H

InChI_3D 1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17-,18+,20-/m1/s1

AuxInfo 1/1/N:11,12,13,14,17,1,2,3,4,5,18,15,16,22,23,6,19,21,7,20,8,9,10,25,24,26,27,28,29,30,31,32/E:(2,3)(7,8)(9,10)(30,31)/F:11,12,13,14,17,1,2,3,4,5,18,15,16,22,23,6,19,21,7,20,8,9,10,25,24,26,27,28,29,31,30,32/E:(2,3)(7,8)(9,10)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;s11;;s8s15s16;s9;s10s18;s12s13s18;s14s17s20;s8s20;s9s21;s7;d7;d8;d9;d10;s10;s26;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.7604,0;-1,4.7604,0;-2.5,4.8944,0;-3.366,7.3944,0;-4.5,2.8944,0;-5.366,5.3944,0;-6.366,6.3944,0;-2.5,1.8944,0;0,3.7604,0;0,5.7604,0;-3.5,2.8944,0;-4.366,6.3944,0;0,4.7604,0;-2.5,3.8944,0;-3.366,6.3944,0;-5.366,6.3944,0;-2.5,2.8944,0;-1.5,3.8944,0;-3.366,5.3944,0;.866,7.2604,0;-.866,7.2604,0;-1.5,5.6264,0;-1.634,5.3944,0;-4.2321,7.8944,0;-2.5,7.8944,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,3.3944,0;-5,2.8944,0;-4.5,2.3944,0;-4.866,5.3944,0;-5.866,5.3944,0;-5.366,4.8944,0;-6.366,5.8944,0;-6.366,6.8944,0;-6.866,6.3944,0;-3,1.8944,0;-2,1.8944,0;-2.5,1.3944,0;.5,3.7604,0;-.5,3.7604,0;-.5,5.7604,0;.5,5.7604,0;-3.5,2.3944,0;-3.5,3.3944,0;-4.366,5.8944,0;-4.366,6.8944,0;.5,4.7604,0;-3,3.8944,0;-2.866,6.3944,0;-5.366,6.8944,0;-2,2.8944,0;-1.25,3.4614,0;-3.799,5.1444,0;1.299,7.0104,0;-2.067,7.6444,0;1.299,8.5104,0;

Duplicates ChEBI39488

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39488.sdf

Formula	C₂₃H₃₅N₃O₆
MW	449.55
InChIKey	MWZOULASPWUGJJ-XCEDZQOUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.0599
PSA	144.83
MR	119.826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.08986
PM7_Total_Energy_ev	-5628.94453
PM7_Electronic_Energy_ev	-53171.60904
PM7_Dipole_Debye	5.33583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	452.89
PM7_COSMO_Volue_cubic_ang	571.82
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.288957480441539
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{R})-2-[[(2~{R})-2-benzyl-4-(hydroxyamino)-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)CC)CC(=O)NO
Canonical_SMILES	CC[C@H]([C@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO)C
InChI	1/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/f/h24-26,30H
InChI_3D	1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17-,18+,20-/m1/s1
AuxInfo	1/1/N:11,12,13,14,17,1,2,3,4,5,18,15,16,22,23,6,19,21,7,20,8,9,10,25,24,26,27,28,29,30,31,32/E:(2,3)(7,8)(9,10)(30,31)/F:11,12,13,14,17,1,2,3,4,5,18,15,16,22,23,6,19,21,7,20,8,9,10,25,24,26,27,28,29,31,30,32/E:(2,3)(7,8)(9,10)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s7;s11;;s8s15s16;s9;s10s18;s12s13s18;s14s17s20;s8s20;s9s21;s7;d7;d8;d9;d10;s10;s26;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.7604,0;-1,4.7604,0;-2.5,4.8944,0;-3.366,7.3944,0;-4.5,2.8944,0;-5.366,5.3944,0;-6.366,6.3944,0;-2.5,1.8944,0;0,3.7604,0;0,5.7604,0;-3.5,2.8944,0;-4.366,6.3944,0;0,4.7604,0;-2.5,3.8944,0;-3.366,6.3944,0;-5.366,6.3944,0;-2.5,2.8944,0;-1.5,3.8944,0;-3.366,5.3944,0;.866,7.2604,0;-.866,7.2604,0;-1.5,5.6264,0;-1.634,5.3944,0;-4.2321,7.8944,0;-2.5,7.8944,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,3.3944,0;-5,2.8944,0;-4.5,2.3944,0;-4.866,5.3944,0;-5.866,5.3944,0;-5.366,4.8944,0;-6.366,5.8944,0;-6.366,6.8944,0;-6.866,6.3944,0;-3,1.8944,0;-2,1.8944,0;-2.5,1.3944,0;.5,3.7604,0;-.5,3.7604,0;-.5,5.7604,0;.5,5.7604,0;-3.5,2.3944,0;-3.5,3.3944,0;-4.366,5.8944,0;-4.366,6.8944,0;.5,4.7604,0;-3,3.8944,0;-2.866,6.3944,0;-5.366,6.8944,0;-2,2.8944,0;-1.25,3.4614,0;-3.799,5.1444,0;1.299,7.0104,0;-2.067,7.6444,0;1.299,8.5104,0;
Duplicates	ChEBI39488
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39488.sdf