CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2624_p7 (710)

Formula C₂₁H₃₇N₄O₈

MW 473.55

InChIKey QFAADIRHLBXJJS-NOSCJXOHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.05

logP -0.4977

PSA 209.77

MR 120.737

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.34586

PM7_Total_Energy_ev -6191.32727

PM7_Electronic_Energy_ev -63287.12206

PM7_Dipole_Debye 7.7412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.224

PM7_LUMO_Energy_ev 3.321

PM7_COSMO_Area_square_ang 415.24

PM7_COSMO_Volue_cubic_ang 575.4

PM7_Electron_Affinity_ev -3.321

PM7_Ionization_Energy_ev 6.224

PM7_Energy_Gap_ev 9.545

PM7_Global_Hardness_ev 4.7725

PM7_Global_Softness_ev 0.20953378732320588

PM7_Chemical_Potential_ev -1.4515

PM7_Electronigativity_ev 1.4515

PM7_Back_Donation_Energy_ev -1.193125

PM7_Electrophilicity_ev 0.22072836563645887

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

SMILES C(=O)(C(C(C)C)NC(=O)C(C(CC(C)C)[NH3+])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)[NH3+])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)/p-1/fC21H37N4O8/h22-25H/q-1

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)/p+1/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s22;/rC:;-.866,2.2321,0;1.2321,-.866,0;-3.4641,4.7321,0;-1.232,4.5981,0;5.1962,-2,0;4.1962,-3.7321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;1.366,2.0981,0;1.7321,.7321,0;-2.5981,4.2321,0;3.8301,-2.366,0;-.5,-.866,0;0,1.7321,0;2.0981,-1.366,0;-1.7321,3.7321,0;4.6962,-2.866,0;-1,-1.7321,0;.866,1.2321,0;2.9641,-1.866,0;2.4641,-2.7321,0;-.5,.866,0;.366,-1.366,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;1.2321,.134,0;-3.4641,5.7321,0;-.232,4.5981,0;-4.3301,4.2321,0;-1.732,5.4641,0;2.5981,-.5,0;4.7631,-1.75,0;5.6292,-2.25,0;5.4462,-1.567,0;3.7631,-3.4821,0;4.6292,-3.9821,0;3.9462,-4.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-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;-2.3481,4.6651,0;-2.8481,3.799,0;3.5801,-2.799,0;4.0801,-1.933,0;-.933,-.616,0;.25,2.1651,0;1.8481,-1.799,0;-1.9821,3.299,0;5.1292,-3.116,0;-.567,-1.9821,0;.616,.799,0;3.2141,-1.433,0;2.8971,-2.9821,0;2.0311,-2.4821,0;-1,.866,0;.366,-1.866,0;-.433,3.4821,0;3.0981,-.5,0;2.2141,-3.1651,0;

Duplicates ChEBI2624_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p7.sdf

Formula	C₂₁H₃₇N₄O₈
MW	473.55
InChIKey	QFAADIRHLBXJJS-NOSCJXOHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.05
logP	-0.4977
PSA	209.77
MR	120.737
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.34586
PM7_Total_Energy_ev	-6191.32727
PM7_Electronic_Energy_ev	-63287.12206
PM7_Dipole_Debye	7.7412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.224
PM7_LUMO_Energy_ev	3.321
PM7_COSMO_Area_square_ang	415.24
PM7_COSMO_Volue_cubic_ang	575.4
PM7_Electron_Affinity_ev	-3.321
PM7_Ionization_Energy_ev	6.224
PM7_Energy_Gap_ev	9.545
PM7_Global_Hardness_ev	4.7725
PM7_Global_Softness_ev	0.20953378732320588
PM7_Chemical_Potential_ev	-1.4515
PM7_Electronigativity_ev	1.4515
PM7_Back_Donation_Energy_ev	-1.193125
PM7_Electrophilicity_ev	0.22072836563645887
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azaniumyl-2-hydroxy-5-methyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]butanedioate
SMILES	C(=O)(C(C(C)C)NC(=O)C(C(CC(C)C)[NH3+])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)[NH3+])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)/p-1/fC21H37N4O8/h22-25H/q-1
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)/p+1/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s22;/rC:;-.866,2.2321,0;1.2321,-.866,0;-3.4641,4.7321,0;-1.232,4.5981,0;5.1962,-2,0;4.1962,-3.7321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;1.366,2.0981,0;1.7321,.7321,0;-2.5981,4.2321,0;3.8301,-2.366,0;-.5,-.866,0;0,1.7321,0;2.0981,-1.366,0;-1.7321,3.7321,0;4.6962,-2.866,0;-1,-1.7321,0;.866,1.2321,0;2.9641,-1.866,0;2.4641,-2.7321,0;-.5,.866,0;.366,-1.366,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;1.2321,.134,0;-3.4641,5.7321,0;-.232,4.5981,0;-4.3301,4.2321,0;-1.732,5.4641,0;2.5981,-.5,0;4.7631,-1.75,0;5.6292,-2.25,0;5.4462,-1.567,0;3.7631,-3.4821,0;4.6292,-3.9821,0;3.9462,-4.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-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;-2.3481,4.6651,0;-2.8481,3.799,0;3.5801,-2.799,0;4.0801,-1.933,0;-.933,-.616,0;.25,2.1651,0;1.8481,-1.799,0;-1.9821,3.299,0;5.1292,-3.116,0;-.567,-1.9821,0;.616,.799,0;3.2141,-1.433,0;2.8971,-2.9821,0;2.0311,-2.4821,0;-1,.866,0;.366,-1.866,0;-.433,3.4821,0;3.0981,-.5,0;2.2141,-3.1651,0;
Duplicates	ChEBI2624_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2624_p7.sdf