CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI270 (117)

Formula C₁₆H₂₈N₄O₆

MW 372.42

InChIKey VIHGYLJIMMKSBR-ZRCMYKEHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP 0.4551

PSA 153.7

MR 92.8046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.8531

PM7_Total_Energy_ev -4862.90196

PM7_Electronic_Energy_ev -36681.94697

PM7_Dipole_Debye 5.41942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 423.17

PM7_COSMO_Volue_cubic_ang 466.08

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 9.915

PM7_Global_Hardness_ev 4.9575

PM7_Global_Softness_ev 0.20171457387796268

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.239375

PM7_Electrophilicity_ev 2.2265156076651538

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-[[(2~{S})-2,6-diacetamidohexanoyl]amino]propanoyl]amino]propanoic acid

SMILES C(=O)(C)NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)C)C)NC(=O)C

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

InChI 1/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/f/h17-20,25H

InChI_3D 1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t9-,10-,13+/m1/s1

AuxInfo 1/1/N:8,9,6,7,10,11,12,13,15,16,1,2,14,4,3,5,17,19,20,18,21,22,24,23,25,26/E:(25,26)/F:8,9,6,7,10,11,12,13,15,16,1,2,14,4,3,5,17,19,20,18,21,22,24,23,26,25/rA:54cCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;;;s10;s10;s11;s3s12;s4s8;s5s9;s1s13;s2s14;s3s15;s4s16;d1;d2;d3;d4;d5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;/rC:;-7,0,0;-5.5,1.866,0;-6.366,4.366,0;-8.5981,5.2321,0;-.5,-.866,0;-8,0,0;-5.366,3.366,0;-8.9641,3.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-6.366,3.366,0;-8.0981,4.366,0;-.5,.866,0;-6.5,.866,0;-6.366,2.366,0;-7.2321,4.866,0;1,0,0;-6.5,-.866,0;-4.634,2.366,0;-5.5,4.866,0;-9.5981,5.2321,0;-8.0981,6.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-8,-.5,0;-8,.5,0;-8.5,0,0;-5.366,3.866,0;-5.366,2.866,0;-4.866,3.366,0;-9.2141,4.299,0;-8.7141,3.433,0;-9.3971,3.616,0;-3.5,1.366,0;-3.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;-6.866,3.366,0;-7.8481,3.933,0;-.25,1.299,0;-6.75,1.299,0;-6.799,2.116,0;-7.2321,5.366,0;-8.3481,6.5311,0;

Duplicates ChEBI270

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI270.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI270.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI270.sdf

Formula	C₁₆H₂₈N₄O₆
MW	372.42
InChIKey	VIHGYLJIMMKSBR-ZRCMYKEHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	0.4551
PSA	153.7
MR	92.8046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.8531
PM7_Total_Energy_ev	-4862.90196
PM7_Electronic_Energy_ev	-36681.94697
PM7_Dipole_Debye	5.41942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	423.17
PM7_COSMO_Volue_cubic_ang	466.08
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	9.915
PM7_Global_Hardness_ev	4.9575
PM7_Global_Softness_ev	0.20171457387796268
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.239375
PM7_Electrophilicity_ev	2.2265156076651538
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2,6-diacetamidohexanoyl]amino]propanoyl]amino]propanoic acid
SMILES	C(=O)(C)NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)C)C)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCCCNC(=O)C
InChI	1/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/f/h17-20,25H
InChI_3D	1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t9-,10-,13+/m1/s1
AuxInfo	1/1/N:8,9,6,7,10,11,12,13,15,16,1,2,14,4,3,5,17,19,20,18,21,22,24,23,25,26/E:(25,26)/F:8,9,6,7,10,11,12,13,15,16,1,2,14,4,3,5,17,19,20,18,21,22,24,23,26,25/rA:54cCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;;;s10;s10;s11;s3s12;s4s8;s5s9;s1s13;s2s14;s3s15;s4s16;d1;d2;d3;d4;d5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;/rC:;-7,0,0;-5.5,1.866,0;-6.366,4.366,0;-8.5981,5.2321,0;-.5,-.866,0;-8,0,0;-5.366,3.366,0;-8.9641,3.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-6.366,3.366,0;-8.0981,4.366,0;-.5,.866,0;-6.5,.866,0;-6.366,2.366,0;-7.2321,4.866,0;1,0,0;-6.5,-.866,0;-4.634,2.366,0;-5.5,4.866,0;-9.5981,5.2321,0;-8.0981,6.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-8,-.5,0;-8,.5,0;-8.5,0,0;-5.366,3.866,0;-5.366,2.866,0;-4.866,3.366,0;-9.2141,4.299,0;-8.7141,3.433,0;-9.3971,3.616,0;-3.5,1.366,0;-3.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;-6.866,3.366,0;-7.8481,3.933,0;-.25,1.299,0;-6.75,1.299,0;-6.799,2.116,0;-7.2321,5.366,0;-8.3481,6.5311,0;
Duplicates	ChEBI270
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI270.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI270.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI270.sdf