CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177714 (93974)

Formula C₁₂H₂₁N₅O₅

MW 315.33

InChIKey KLQXKYZBJWERSF-JEGLDGCHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.02

logP -0.1251

PSA 187.47

MR 74.5236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.2259

PM7_Total_Energy_ev -4167.92756

PM7_Electronic_Energy_ev -29393.83915

PM7_Dipole_Debye 4.2815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev 0.536

PM7_COSMO_Area_square_ang 348.73

PM7_COSMO_Volue_cubic_ang 378.94

PM7_Electron_Affinity_ev -0.536

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 10.626

PM7_Global_Hardness_ev 5.313

PM7_Global_Softness_ev 0.18821757952192736

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.32825

PM7_Electrophilicity_ev 2.147537078863166

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-acetamido-5-amino-5-oxo-pentanoyl]amino]pentanediamide

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

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

InChI 1/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/f/h16-17H,13-15H2

InChI_3D 1S/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/t7-,8-/m0/s1

AuxInfo 1/1/N:6,9,10,7,8,1,11,12,2,3,4,5,13,14,15,16,17,18,19,20,21,22/F:m/rA:43cCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s7;s8;s4s9;s5s10;s2;s3;s4;s1s12;s5s11;d1;d2;d3;d4;d5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-4,-3,0;-1.5,3.866,0;-5,0,0;-2.5,.866,0;-.5,-.866,0;-4,-2,0;-1.5,2.866,0;-4,-1,0;-1.5,1.866,0;-4,0,0;-1.5,.866,0;-3.134,-3.5,0;-2.366,4.366,0;-5.5,.866,0;-.5,.866,0;-3,0,0;1,0,0;-4.866,-3.5,0;-.634,4.366,0;-5.5,-.866,0;-3,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,-2,0;-3.5,-2,0;-1,2.866,0;-2,2.866,0;-4.5,-1,0;-3.5,-1,0;-1,1.866,0;-2,1.866,0;-4,.5,0;-1.5,.366,0;-2.701,-3.25,0;-3.134,-4,0;-2.799,4.116,0;-2.366,4.866,0;-5.25,1.299,0;-6,.866,0;-.25,1.299,0;-2.75,-.433,0;

Duplicates ChEBI177714

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177714.sdf

Formula	C₁₂H₂₁N₅O₅
MW	315.33
InChIKey	KLQXKYZBJWERSF-JEGLDGCHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.02
logP	-0.1251
PSA	187.47
MR	74.5236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.2259
PM7_Total_Energy_ev	-4167.92756
PM7_Electronic_Energy_ev	-29393.83915
PM7_Dipole_Debye	4.2815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	0.536
PM7_COSMO_Area_square_ang	348.73
PM7_COSMO_Volue_cubic_ang	378.94
PM7_Electron_Affinity_ev	-0.536
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	10.626
PM7_Global_Hardness_ev	5.313
PM7_Global_Softness_ev	0.18821757952192736
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.32825
PM7_Electrophilicity_ev	2.147537078863166
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-5-amino-5-oxo-pentanoyl]amino]pentanediamide
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)N)CCC(=O)N)CCC(=O)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)NC(=O)C
InChI	1/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/f/h16-17H,13-15H2
InChI_3D	1S/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/t7-,8-/m0/s1
AuxInfo	1/1/N:6,9,10,7,8,1,11,12,2,3,4,5,13,14,15,16,17,18,19,20,21,22/F:m/rA:43cCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s7;s8;s4s9;s5s10;s2;s3;s4;s1s12;s5s11;d1;d2;d3;d4;d5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-4,-3,0;-1.5,3.866,0;-5,0,0;-2.5,.866,0;-.5,-.866,0;-4,-2,0;-1.5,2.866,0;-4,-1,0;-1.5,1.866,0;-4,0,0;-1.5,.866,0;-3.134,-3.5,0;-2.366,4.366,0;-5.5,.866,0;-.5,.866,0;-3,0,0;1,0,0;-4.866,-3.5,0;-.634,4.366,0;-5.5,-.866,0;-3,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,-2,0;-3.5,-2,0;-1,2.866,0;-2,2.866,0;-4.5,-1,0;-3.5,-1,0;-1,1.866,0;-2,1.866,0;-4,.5,0;-1.5,.366,0;-2.701,-3.25,0;-3.134,-4,0;-2.799,4.116,0;-2.366,4.866,0;-5.25,1.299,0;-6,.866,0;-.25,1.299,0;-2.75,-.433,0;
Duplicates	ChEBI177714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177714.sdf