CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28092_p0 (8015)

Formula C₈H₁₃N₃O₃

MW 199.21

InChIKey VQPVVWAFTIFKDD-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.52

logP 0.29958

PSA 116.21

MR 47.7999

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.5751

PM7_Total_Energy_ev -2603.13815

PM7_Electronic_Energy_ev -14145.858

PM7_Dipole_Debye 3.0651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.332

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 240

PM7_COSMO_Volue_cubic_ang 246.16

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 10.332

PM7_Energy_Gap_ev 10.599

PM7_Global_Hardness_ev 5.2995

PM7_Global_Softness_ev 0.18869704689121616

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.324875

PM7_Electrophilicity_ev 2.389476011887914

OPENEYE_Name (2~{S})-2-amino-5-(2-cyanoethylamino)-5-oxo-pentanoic acid

SMILES C(#N)CCNC(=O)CCC(C(=O)O)N

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

InChI 1/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:4,6,5,1,7,8,2,3,9,10,11,12,13,14/E:(13,14)/F:4,6,5,1,7,8,2,3,9,10,11,12,14,13/rA:27cCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;;s1;s2;s5;s4;s3s6;t1;s8;s2s7;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s14;/rC:;3.5,.866,0;6.5,1.866,0;1,0,0;4.5,.866,0;5.5,.866,0;2,0,0;6.5,.866,0;-1,0,0;7.5,.866,0;3,0,0;3,1.7321,0;7.366,2.366,0;5.634,2.366,0;1,.5,0;1,-.5,0;4.5,1.366,0;4.5,.366,0;5.5,1.366,0;5.5,.366,0;2,.5,0;2,-.5,0;6.5,.366,0;7.75,1.299,0;7.75,.433,0;3.25,-.433,0;5.634,2.866,0;

Duplicates ChEBI28092_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p0.sdf

Formula	C₈H₁₃N₃O₃
MW	199.21
InChIKey	VQPVVWAFTIFKDD-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.52
logP	0.29958
PSA	116.21
MR	47.7999
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.5751
PM7_Total_Energy_ev	-2603.13815
PM7_Electronic_Energy_ev	-14145.858
PM7_Dipole_Debye	3.0651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.332
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	240
PM7_COSMO_Volue_cubic_ang	246.16
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	10.332
PM7_Energy_Gap_ev	10.599
PM7_Global_Hardness_ev	5.2995
PM7_Global_Softness_ev	0.18869704689121616
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.324875
PM7_Electrophilicity_ev	2.389476011887914
OPENEYE_Name	(2~{S})-2-amino-5-(2-cyanoethylamino)-5-oxo-pentanoic acid
SMILES	C(#N)CCNC(=O)CCC(C(=O)O)N
Canonical_SMILES	N#CCCNC(=O)CC[C@@H](C(=O)O)N
InChI	1/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:4,6,5,1,7,8,2,3,9,10,11,12,13,14/E:(13,14)/F:4,6,5,1,7,8,2,3,9,10,11,12,14,13/rA:27cCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;;s1;s2;s5;s4;s3s6;t1;s8;s2s7;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s14;/rC:;3.5,.866,0;6.5,1.866,0;1,0,0;4.5,.866,0;5.5,.866,0;2,0,0;6.5,.866,0;-1,0,0;7.5,.866,0;3,0,0;3,1.7321,0;7.366,2.366,0;5.634,2.366,0;1,.5,0;1,-.5,0;4.5,1.366,0;4.5,.366,0;5.5,1.366,0;5.5,.366,0;2,.5,0;2,-.5,0;6.5,.366,0;7.75,1.299,0;7.75,.433,0;3.25,-.433,0;5.634,2.866,0;
Duplicates	ChEBI28092_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28092_p0.sdf