CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190772_s0_p0 (104667)

Formula C₉H₁₅N₃O₆

MW 261.23

InChIKey BEVYCXGDASRHRK-AIDMAQPDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -8.29

logP -0.5852

PSA 172.81

MR 57.5371

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.09746

PM7_Total_Energy_ev -3639.74681

PM7_Electronic_Energy_ev -21673.0169

PM7_Dipole_Debye 5.30885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.266

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 282.08

PM7_COSMO_Volue_cubic_ang 296.81

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 10.266

PM7_Energy_Gap_ev 10.303

PM7_Global_Hardness_ev 5.1515

PM7_Global_Softness_ev 0.1941182179947588

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.287875

PM7_Electrophilicity_ev 2.5388828739202176

OPENEYE_Name (2~{R})-2-amino-5-[[(2~{S})-2-amino-3-carboxy-propanoyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C9H15N3O6/c10-4(9(17)18)1-2-6(13)12-8(16)5(11)3-7(14)15/h4-5H,1-3,10-11H2,(H,14,15)(H,17,18)(H,12,13,16)/f/h12,14,17H

InChI_3D 1S/C9H15N3O6/c10-4(9(17)18)1-2-6(13)12-8(16)5(11)3-7(14)15/h4-5H,1-3,10-11H2,(H,14,15)(H,17,18)(H,12,13,16)/t4-,5+/m1/s1

AuxInfo 1/1/N:7,5,6,9,8,1,3,2,4,11,10,12,13,15,17,14,16,18/E:(14,15)(17,18)/F:7,5,6,9,8,1,3,2,4,11,10,12,13,17,15,14,18,16/rA:33cCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s2s6;s4s7;s8;s9;s1s2;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s17;s18;/rC:;-1.5,.866,0;-3,3.4641,0;-.634,-3.0981,0;-.5,-.866,0;-2.5,2.5981,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-2.5,4.3301,0;-.634,-4.0981,0;-4,3.4641,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-2.067,2.8481,0;-2.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.567,1.9821,0;-1.933,-2.3481,0;-3.299,1.4821,0;-2.866,.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;-4.25,3.8971,0;.6651,-2.8481,0;

Duplicates ChEBI190772_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p0.sdf

Formula	C₉H₁₅N₃O₆
MW	261.23
InChIKey	BEVYCXGDASRHRK-AIDMAQPDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-8.29
logP	-0.5852
PSA	172.81
MR	57.5371
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.09746
PM7_Total_Energy_ev	-3639.74681
PM7_Electronic_Energy_ev	-21673.0169
PM7_Dipole_Debye	5.30885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.266
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	282.08
PM7_COSMO_Volue_cubic_ang	296.81
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	10.266
PM7_Energy_Gap_ev	10.303
PM7_Global_Hardness_ev	5.1515
PM7_Global_Softness_ev	0.1941182179947588
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.287875
PM7_Electrophilicity_ev	2.5388828739202176
OPENEYE_Name	(2~{R})-2-amino-5-[[(2~{S})-2-amino-3-carboxy-propanoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(=O)C(CC(=O)O)N
Canonical_SMILES	O=C(NC(=O)[C@H](CC(=O)O)N)CC[C@H](C(=O)O)N
InChI	1/C9H15N3O6/c10-4(9(17)18)1-2-6(13)12-8(16)5(11)3-7(14)15/h4-5H,1-3,10-11H2,(H,14,15)(H,17,18)(H,12,13,16)/f/h12,14,17H
InChI_3D	1S/C9H15N3O6/c10-4(9(17)18)1-2-6(13)12-8(16)5(11)3-7(14)15/h4-5H,1-3,10-11H2,(H,14,15)(H,17,18)(H,12,13,16)/t4-,5+/m1/s1
AuxInfo	1/1/N:7,5,6,9,8,1,3,2,4,11,10,12,13,15,17,14,16,18/E:(14,15)(17,18)/F:7,5,6,9,8,1,3,2,4,11,10,12,13,17,15,14,18,16/rA:33cCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s2s6;s4s7;s8;s9;s1s2;d1;d2;d3;d4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s17;s18;/rC:;-1.5,.866,0;-3,3.4641,0;-.634,-3.0981,0;-.5,-.866,0;-2.5,2.5981,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;-2.5,4.3301,0;-.634,-4.0981,0;-4,3.4641,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-2.067,2.8481,0;-2.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.567,1.9821,0;-1.933,-2.3481,0;-3.299,1.4821,0;-2.866,.7321,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;-4.25,3.8971,0;.6651,-2.8481,0;
Duplicates	ChEBI190772_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p0.sdf