CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2624_p0 (709)

Formula C₂₁H₃₈N₄O₈

MW 474.55

InChIKey QFAADIRHLBXJJS-WCYOTGSENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.03

logP 0.9194

PSA 208.15

MR 119.479

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.24702

PM7_Total_Energy_ev -6202.74252

PM7_Electronic_Energy_ev -57770.11219

PM7_Dipole_Debye 5.66515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 477.77

PM7_COSMO_Volue_cubic_ang 601.55

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.623

PM7_Global_Hardness_ev 4.8115

PM7_Global_Softness_ev 0.20783539436766083

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.202875

PM7_Electrophilicity_ev 2.4752447521562924

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-5-methyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]butanedioic acid

SMILES C(=O)(C(C(C)C)NC(=O)C(C(CC(C)C)N)O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C

Canonical_SMILES CC(C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)C(C)C)O)N)C

InChI 1/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/f/h23-26,32H

InChI_3D 1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1

AuxInfo 1/1/N:6,7,10,11,8,9,13,12,18,20,19,21,17,4,15,14,16,2,1,3,5,22,25,23,24,29,31,33,27,26,28,30,32/E:(1,2)(3,4)(5,6)(26,27)(32,33)/F:6,7,10,11,8,9,13,12,18,20,19,21,17,4,15,14,16,2,1,3,5,22,25,23,24,31,29,33,27,26,28,32,30/E:(1,2)(3,4)(5,6)/rA:71cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;;s1;s2;s3;s5s12;s6s7s13;s8s9s14;s10s11s15;s13s16;s21;s1s15;s3s14;s2s17;d1;d2;d3;d4;d5;s4;s5;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s31;s32;s33;/rC:;-.866,2.2321,0;-2.2321,-.866,0;-3.4641,4.7321,0;-1.232,4.5981,0;-6.1962,.2679,0;-6.5622,1.634,0;-.134,-2.2321,0;-1.5,-2.5981,0;1.366,2.0981,0;1.7321,.7321,0;-2.5981,4.2321,0;-4.8301,.634,0;-.5,-.866,0;0,1.7321,0;-3.0981,-.366,0;-1.7321,3.7321,0;-5.6962,1.134,0;-1,-1.7321,0;.866,1.2321,0;-3.9641,.134,0;-3.4641,1,0;-.5,.866,0;-1.366,-.366,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;-2.2321,-1.866,0;-4.3301,4.2321,0;-1.732,5.4641,0;-3.4641,5.7321,0;-.2321,4.5981,0;-3.5981,-1.2321,0;-6.6292,.5179,0;-5.7631,.0179,0;-6.4462,-.1651,0;-6.3122,2.067,0;-6.9952,1.884,0;-6.8122,1.201,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-2.8481,3.799,0;-2.3481,4.6651,0;-4.5801,1.067,0;-5.0801,.201,0;-.067,-1.116,0;.25,2.1651,0;-2.8481,.067,0;-1.9821,3.299,0;-5.4462,1.567,0;-1.433,-1.4821,0;.616,.799,0;-4.2141,-.299,0;-3.7141,1.433,0;-2.9641,1,0;-1,.866,0;-1.366,.134,0;-.433,3.4821,0;-3.8971,5.9821,0;.0179,5.0311,0;-3.3481,-1.6651,0;

Duplicates ChEBI2624_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p0.sdf

Formula	C₂₁H₃₈N₄O₈
MW	474.55
InChIKey	QFAADIRHLBXJJS-WCYOTGSENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.03
logP	0.9194
PSA	208.15
MR	119.479
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.24702
PM7_Total_Energy_ev	-6202.74252
PM7_Electronic_Energy_ev	-57770.11219
PM7_Dipole_Debye	5.66515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	477.77
PM7_COSMO_Volue_cubic_ang	601.55
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.623
PM7_Global_Hardness_ev	4.8115
PM7_Global_Softness_ev	0.20783539436766083
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.202875
PM7_Electrophilicity_ev	2.4752447521562924
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-5-methyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]butanedioic acid
SMILES	C(=O)(C(C(C)C)NC(=O)C(C(CC(C)C)N)O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C
Canonical_SMILES	CC(C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)C(C)C)O)N)C
InChI	1/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/f/h23-26,32H
InChI_3D	1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1
AuxInfo	1/1/N:6,7,10,11,8,9,13,12,18,20,19,21,17,4,15,14,16,2,1,3,5,22,25,23,24,29,31,33,27,26,28,30,32/E:(1,2)(3,4)(5,6)(26,27)(32,33)/F:6,7,10,11,8,9,13,12,18,20,19,21,17,4,15,14,16,2,1,3,5,22,25,23,24,31,29,33,27,26,28,32,30/E:(1,2)(3,4)(5,6)/rA:71cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s4;;s1;s2;s3;s5s12;s6s7s13;s8s9s14;s10s11s15;s13s16;s21;s1s15;s3s14;s2s17;d1;d2;d3;d4;d5;s4;s5;s16;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s31;s32;s33;/rC:;-.866,2.2321,0;-2.2321,-.866,0;-3.4641,4.7321,0;-1.232,4.5981,0;-6.1962,.2679,0;-6.5622,1.634,0;-.134,-2.2321,0;-1.5,-2.5981,0;1.366,2.0981,0;1.7321,.7321,0;-2.5981,4.2321,0;-4.8301,.634,0;-.5,-.866,0;0,1.7321,0;-3.0981,-.366,0;-1.7321,3.7321,0;-5.6962,1.134,0;-1,-1.7321,0;.866,1.2321,0;-3.9641,.134,0;-3.4641,1,0;-.5,.866,0;-1.366,-.366,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;-2.2321,-1.866,0;-4.3301,4.2321,0;-1.732,5.4641,0;-3.4641,5.7321,0;-.2321,4.5981,0;-3.5981,-1.2321,0;-6.6292,.5179,0;-5.7631,.0179,0;-6.4462,-.1651,0;-6.3122,2.067,0;-6.9952,1.884,0;-6.8122,1.201,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-2.8481,3.799,0;-2.3481,4.6651,0;-4.5801,1.067,0;-5.0801,.201,0;-.067,-1.116,0;.25,2.1651,0;-2.8481,.067,0;-1.9821,3.299,0;-5.4462,1.567,0;-1.433,-1.4821,0;.616,.799,0;-4.2141,-.299,0;-3.7141,1.433,0;-2.9641,1,0;-1,.866,0;-1.366,.134,0;-.433,3.4821,0;-3.8971,5.9821,0;.0179,5.0311,0;-3.3481,-1.6651,0;
Duplicates	ChEBI2624_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p0.sdf