CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195572_s0_p7 (108609)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey ALXLJPPLHFRKEJ-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.33

logP -1.6729

PSA 129.88

MR 56.8508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.56393

PM7_Total_Energy_ev -2901.29906

PM7_Electronic_Energy_ev -17227.06118

PM7_Dipole_Debye 17.10323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 251.35

PM7_COSMO_Volue_cubic_ang 268.28

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.273304367402071

OPENEYE_Name (2~{S},6~{R})-2,6-bis(azaniumyl)nonanedioate

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

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

InChI 1/C9H18N2O4/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)/f/h10-11H

InChI_3D 1S/C9H18N2O4/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)/p+2/t6-,7+/m1/s1

AuxInfo 1/1/N:5,7,6,4,3,9,8,1,2,11,10,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:33cCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s2s6;s4s7;s8;s9;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s10;s11;/rC:;5.1962,-3,0;-.5,-.866,0;.366,-1.366,0;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;4.6962,-3.866,0;1.2321,-1.866,0;5.5622,-4.366,0;.7321,-2.7321,0;1,0,0;4.6962,-2.134,0;-.5,.866,0;6.1962,-3,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;3.5801,-3.799,0;4.0801,-2.933,0;2.3481,-1.933,0;1.8481,-2.799,0;4.4462,-4.299,0;1.4821,-1.433,0;5.3122,-4.799,0;5.8122,-3.933,0;1.1651,-2.9821,0;.299,-2.4821,0;5.9952,-4.616,0;.4821,-3.1651,0;

Duplicates ChEBI195572_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p7.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	ALXLJPPLHFRKEJ-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.33
logP	-1.6729
PSA	129.88
MR	56.8508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.56393
PM7_Total_Energy_ev	-2901.29906
PM7_Electronic_Energy_ev	-17227.06118
PM7_Dipole_Debye	17.10323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	251.35
PM7_COSMO_Volue_cubic_ang	268.28
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.273304367402071
OPENEYE_Name	(2~{S},6~{R})-2,6-bis(azaniumyl)nonanedioate
SMILES	C(=O)(CCC(CCCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@@H](CCC(=O)O)CCC[C@@H](C(=O)O)[NH3+]
InChI	1/C9H18N2O4/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)/f/h10-11H
InChI_3D	1S/C9H18N2O4/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)/p+2/t6-,7+/m1/s1
AuxInfo	1/1/N:5,7,6,4,3,9,8,1,2,11,10,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:33cCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s2s6;s4s7;s8;s9;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s10;s11;/rC:;5.1962,-3,0;-.5,-.866,0;.366,-1.366,0;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;4.6962,-3.866,0;1.2321,-1.866,0;5.5622,-4.366,0;.7321,-2.7321,0;1,0,0;4.6962,-2.134,0;-.5,.866,0;6.1962,-3,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;3.5801,-3.799,0;4.0801,-2.933,0;2.3481,-1.933,0;1.8481,-2.799,0;4.4462,-4.299,0;1.4821,-1.433,0;5.3122,-4.799,0;5.8122,-3.933,0;1.1651,-2.9821,0;.299,-2.4821,0;5.9952,-4.616,0;.4821,-3.1651,0;
Duplicates	ChEBI195572_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p7.sdf