CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198999 (2541950)

Formula C₁₇H₂₄N₂O₆

MW 352.39

InChIKey KASPCOBUXNRWFE-PRHPPYPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.893

PSA 124.96

MR 89.0677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.07429

PM7_Total_Energy_ev -4555.36068

PM7_Electronic_Energy_ev -36449.0514

PM7_Dipole_Debye 5.62074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 354

PM7_COSMO_Volue_cubic_ang 441.87

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 2.650955206255904

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[(1~{S})-2-(hydroxyamino)-1-methoxy-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-2-phenyl-acetic acid

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

Canonical_SMILES CO[C@@H]([C@H](C(=O)N[C@@H](c1ccccc1)C(=O)O)CC(C)C)C(=O)NO

InChI 1/C17H24N2O6/c1-10(2)9-12(14(25-3)16(21)19-24)15(20)18-13(17(22)23)11-7-5-4-6-8-11/h4-8,10,12-14,24H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/f/h18-19,22H

InChI_3D 1S/C17H24N2O6/c1-10(2)9-12(14(25-3)16(21)19-24)15(20)18-13(17(22)23)11-7-5-4-6-8-11/h4-8,10,12-14,24H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13+,14+/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,3,4,5,13,17,6,15,14,16,7,8,9,18,19,20,21,22,23,24,25/E:(1,2)(5,6)(7,8)(22,23)/F:10,11,12,1,2,3,4,5,13,17,6,15,14,16,7,8,9,18,19,20,21,23,22,24,25/E:(1,2)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6s9;s7s13;s8s15;s10s11s13;s7s14;s8;d7;d8;d9;s9;s19;s12s16;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8764,0;2.5,5.8764,0;0,4.0104,0;3.5,1.8764,0;2.5,.8764,0;4.5,4.8764,0;2.5,2.8764,0;0,3.0104,0;2.5,3.8764,0;2.5,4.8764,0;2.5,1.8764,0;1,3.0104,0;1.634,6.3764,0;1,4.7425,0;3.366,6.3764,0;.866,4.5104,0;-.866,4.5104,0;1.634,7.3764,0;3.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5,2.3764,0;3.5,1.3764,0;4,1.8764,0;3,.8764,0;2,.8764,0;2.5,.3764,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;3,2.8764,0;2,2.8764,0;-.5,3.0104,0;3,3.8764,0;2,4.8764,0;2,1.8764,0;1.25,2.5774,0;1.201,6.1264,0;-.866,5.0104,0;1.201,7.6264,0;

Duplicates CHEMBL5198999

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198999.sdf

Formula	C₁₇H₂₄N₂O₆
MW	352.39
InChIKey	KASPCOBUXNRWFE-PRHPPYPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.893
PSA	124.96
MR	89.0677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.07429
PM7_Total_Energy_ev	-4555.36068
PM7_Electronic_Energy_ev	-36449.0514
PM7_Dipole_Debye	5.62074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	354
PM7_COSMO_Volue_cubic_ang	441.87
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	2.650955206255904
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[(1~{S})-2-(hydroxyamino)-1-methoxy-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)NC(=O)C(CC(C)C)C(C(=O)NO)OC
Canonical_SMILES	CO[C@@H]([C@H](C(=O)N[C@@H](c1ccccc1)C(=O)O)CC(C)C)C(=O)NO
InChI	1/C17H24N2O6/c1-10(2)9-12(14(25-3)16(21)19-24)15(20)18-13(17(22)23)11-7-5-4-6-8-11/h4-8,10,12-14,24H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/f/h18-19,22H
InChI_3D	1S/C17H24N2O6/c1-10(2)9-12(14(25-3)16(21)19-24)15(20)18-13(17(22)23)11-7-5-4-6-8-11/h4-8,10,12-14,24H,9H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13+,14+/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,3,4,5,13,17,6,15,14,16,7,8,9,18,19,20,21,22,23,24,25/E:(1,2)(5,6)(7,8)(22,23)/F:10,11,12,1,2,3,4,5,13,17,6,15,14,16,7,8,9,18,19,20,21,23,22,24,25/E:(1,2)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6s9;s7s13;s8s15;s10s11s13;s7s14;s8;d7;d8;d9;s9;s19;s12s16;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.8764,0;2.5,5.8764,0;0,4.0104,0;3.5,1.8764,0;2.5,.8764,0;4.5,4.8764,0;2.5,2.8764,0;0,3.0104,0;2.5,3.8764,0;2.5,4.8764,0;2.5,1.8764,0;1,3.0104,0;1.634,6.3764,0;1,4.7425,0;3.366,6.3764,0;.866,4.5104,0;-.866,4.5104,0;1.634,7.3764,0;3.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5,2.3764,0;3.5,1.3764,0;4,1.8764,0;3,.8764,0;2,.8764,0;2.5,.3764,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;3,2.8764,0;2,2.8764,0;-.5,3.0104,0;3,3.8764,0;2,4.8764,0;2,1.8764,0;1.25,2.5774,0;1.201,6.1264,0;-.866,5.0104,0;1.201,7.6264,0;
Duplicates	CHEMBL5198999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198999.sdf