CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17213_p7 (6223)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey ZZYYVZYAZCMNPG-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 5

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.45

logP -2.1117

PSA 118.85

MR 56.9451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.12083

PM7_Total_Energy_ev -2901.82363

PM7_Electronic_Energy_ev -18734.959

PM7_Dipole_Debye 10.32128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 229.8

PM7_COSMO_Volue_cubic_ang 264.59

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 2.1636266843384138

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(1~{R})-1-carboxylatoethyl]ammonio]hexanoate

SMILES C(=O)(C(C)[NH2+]C(C(=O)[O-])CCCC[NH3+])[O-]

Canonical_SMILES C[C@@H]([NH2+][C@H](C(=O)O)CCCC[NH3+])C(=O)O

InChI 1/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/f/h10-11H

InChI_3D 1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/p+2/t6-,7+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:33cCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3;s2s6;s7;s8s9;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s10;s11;/rC:;.7321,-2.7321,0;-1.366,-.366,0;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;4.6962,-3.866,0;-.5,-.866,0;1.2321,-1.866,0;5.5622,-4.366,0;.366,-1.366,0;1,0,0;1.2321,-3.5981,0;-.5,.866,0;-.2679,-2.7321,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;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;4.9462,-3.433,0;-.75,-1.299,0;1.4821,-1.433,0;5.3122,-4.799,0;5.8122,-3.933,0;.116,-1.799,0;5.9952,-4.616,0;.616,-.933,0;

Duplicates ChEBI17213_p7;ChEBI58058;ChEBI178679_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p7.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	ZZYYVZYAZCMNPG-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	5
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.45
logP	-2.1117
PSA	118.85
MR	56.9451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.12083
PM7_Total_Energy_ev	-2901.82363
PM7_Electronic_Energy_ev	-18734.959
PM7_Dipole_Debye	10.32128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	229.8
PM7_COSMO_Volue_cubic_ang	264.59
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	2.1636266843384138
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(1~{R})-1-carboxylatoethyl]ammonio]hexanoate
SMILES	C(=O)(C(C)[NH2+]C(C(=O)[O-])CCCC[NH3+])[O-]
Canonical_SMILES	C[C@@H]([NH2+][C@H](C(=O)O)CCCC[NH3+])C(=O)O
InChI	1/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/f/h10-11H
InChI_3D	1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/p+2/t6-,7+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:33cCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3;s2s6;s7;s8s9;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s10;s11;/rC:;.7321,-2.7321,0;-1.366,-.366,0;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;4.6962,-3.866,0;-.5,-.866,0;1.2321,-1.866,0;5.5622,-4.366,0;.366,-1.366,0;1,0,0;1.2321,-3.5981,0;-.5,.866,0;-.2679,-2.7321,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;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;4.9462,-3.433,0;-.75,-1.299,0;1.4821,-1.433,0;5.3122,-4.799,0;5.8122,-3.933,0;.116,-1.799,0;5.9952,-4.616,0;.616,-.933,0;
Duplicates	ChEBI17213_p7;ChEBI58058;ChEBI178679_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p7.sdf