CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10565_p0 (4755)

Formula C₉H₁₃N₃O₅

MW 243.22

InChIKey QUAADUAOVLZBJM-HQWPRHGZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.55

logP -0.24722

PSA 153.51

MR 54.3787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.98296

PM7_Total_Energy_ev -3316.7792

PM7_Electronic_Energy_ev -19189.23947

PM7_Dipole_Debye 2.56526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.515

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 267.34

PM7_COSMO_Volue_cubic_ang 283.06

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 10.515

PM7_Energy_Gap_ev 10.352

PM7_Global_Hardness_ev 5.176

PM7_Global_Softness_ev 0.19319938176197837

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -1.294

PM7_Electrophilicity_ev 2.753566557187017

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{S})-1-carboxy-2-cyano-ethyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/f/h12,14,16H

InChI_3D 1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1

AuxInfo 1/1/N:7,6,5,1,9,8,2,4,3,10,11,12,13,15,17,14,16/E:(14,15)(16,17)/F:7,6,5,1,9,8,2,4,3,10,11,12,13,17,15,16,14/rA:30cCCCCCCCCCNNNOOOOOHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s3s5;s4s7;t1;s9;s2s8;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s16;s17;/rC:;3.5,-.866,0;2,1,0;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;2.866,1.5,0;7.366,-2.366,0;1.134,1.5,0;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;6.5,-.366,0;7.75,-1.299,0;7.75,-.433,0;3.25,.433,0;1.134,2,0;5.634,-2.866,0;

Duplicates ChEBI10565_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p0.sdf

Formula	C₉H₁₃N₃O₅
MW	243.22
InChIKey	QUAADUAOVLZBJM-HQWPRHGZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.55
logP	-0.24722
PSA	153.51
MR	54.3787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.98296
PM7_Total_Energy_ev	-3316.7792
PM7_Electronic_Energy_ev	-19189.23947
PM7_Dipole_Debye	2.56526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.515
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	267.34
PM7_COSMO_Volue_cubic_ang	283.06
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	10.515
PM7_Energy_Gap_ev	10.352
PM7_Global_Hardness_ev	5.176
PM7_Global_Softness_ev	0.19319938176197837
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-1.294
PM7_Electrophilicity_ev	2.753566557187017
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{S})-1-carboxy-2-cyano-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(#N)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CC#N
InChI	1/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/f/h12,14,16H
InChI_3D	1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1
AuxInfo	1/1/N:7,6,5,1,9,8,2,4,3,10,11,12,13,15,17,14,16/E:(14,15)(16,17)/F:7,6,5,1,9,8,2,4,3,10,11,12,13,17,15,16,14/rA:30cCCCCCCCCCNNNOOOOOHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s3s5;s4s7;t1;s9;s2s8;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s16;s17;/rC:;3.5,-.866,0;2,1,0;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;2.866,1.5,0;7.366,-2.366,0;1.134,1.5,0;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;6.5,-.366,0;7.75,-1.299,0;7.75,-.433,0;3.25,.433,0;1.134,2,0;5.634,-2.866,0;
Duplicates	ChEBI10565_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10565_p0.sdf