CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190772_s0_p7 (104668)

Formula C₉H₁₅N₃O₆

MW 261.23

InChIKey BEVYCXGDASRHRK-ATKJWHQRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 34

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 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -7.21

logP -3.4194

PSA 176.05

MR 60.0525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.03632

PM7_Total_Energy_ev -3637.52793

PM7_Electronic_Energy_ev -24172.28682

PM7_Dipole_Debye 16.41776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 241.93

PM7_COSMO_Volue_cubic_ang 283.07

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.6890677076865765

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(=O)C(CC(=O)[O-])[NH3+]

Canonical_SMILES O=C(NC(=O)[C@H](CC(=O)O)[NH3+])CC[C@H](C(=O)O)[NH3+]

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/h10-12H

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)/p+2/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:m/E:m/rA:33cCCCCCCCCCN+N+NOOOOO-O-HHHHHHHHHHHHHHH/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;s10;s11;/rC:;-1.5,.866,0;-.2679,2.7321,0;-.634,-3.0981,0;-.5,-.866,0;-1.134,2.2321,0;-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;-.2679,3.7321,0;.2321,-2.5981,0;.5981,2.2321,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.384,2.6651,0;-.884,1.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.25,2.1651,0;-1.933,-2.3481,0;-3.116,1.6651,0;-2.616,.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-3.299,.9821,0;-2.25,-3.8971,0;

Duplicates ChEBI190772_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p7.sdf

Formula	C₉H₁₅N₃O₆
MW	261.23
InChIKey	BEVYCXGDASRHRK-ATKJWHQRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	34
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	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-7.21
logP	-3.4194
PSA	176.05
MR	60.0525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.03632
PM7_Total_Energy_ev	-3637.52793
PM7_Electronic_Energy_ev	-24172.28682
PM7_Dipole_Debye	16.41776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	241.93
PM7_COSMO_Volue_cubic_ang	283.07
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.6890677076865765
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(=O)C(CC(=O)[O-])[NH3+]
Canonical_SMILES	O=C(NC(=O)[C@H](CC(=O)O)[NH3+])CC[C@H](C(=O)O)[NH3+]
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/h10-12H
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)/p+2/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:m/E:m/rA:33cCCCCCCCCCN+N+NOOOOO-O-HHHHHHHHHHHHHHH/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;s10;s11;/rC:;-1.5,.866,0;-.2679,2.7321,0;-.634,-3.0981,0;-.5,-.866,0;-1.134,2.2321,0;-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;-.2679,3.7321,0;.2321,-2.5981,0;.5981,2.2321,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.384,2.6651,0;-.884,1.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.25,2.1651,0;-1.933,-2.3481,0;-3.116,1.6651,0;-2.616,.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-3.299,.9821,0;-2.25,-3.8971,0;
Duplicates	ChEBI190772_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190772_s0_p7.sdf