CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29468_s0_p7 (8672)

Formula C₉H₁₈N₂O₅

MW 234.25

InChIKey XMYUTJGBCFJNFF-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.35

logP -2.7021

PSA 150.11

MR 58.0126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.55647

PM7_Total_Energy_ev -3197.02896

PM7_Electronic_Energy_ev -20749.95994

PM7_Dipole_Debye 14.82206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 237.93

PM7_COSMO_Volue_cubic_ang 272.11

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.293088073654391

OPENEYE_Name (2~{S},6~{R},7~{R})-2,6-bis(azaniumyl)-7-hydroxy-nonanedioate

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

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

InChI 1/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)/f/h10-11H

InChI_3D 1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)/p+2/t5-,6+,7-/m1/s1

AuxInfo 1/1/N:4,6,5,3,8,7,9,1,2,11,10,16,12,14,13,15/E:(13,14)(15,16)/F:m/E:m/rA:34cCCCCCCCCCN+N+OOO-O-OHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s6;s3s8;s7;s8;d1;d2;s1;s2;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s16;s10;s11;/rC:;-2.634,-6.5622,0;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1,-1.7321,0;-4,-6.9282,0;-.634,-3.0981,0;1,0,0;-1.7679,-6.0622,0;-.5,.866,0;-2.634,-7.5622,0;-1.866,-1.2321,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-.567,-1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.884,-3.5311,0;-.201,-3.3481,0;-1.866,-.7321,0;-4.25,-7.3612,0;-.384,-2.6651,0;

Duplicates ChEBI29468_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p7.sdf

Formula	C₉H₁₈N₂O₅
MW	234.25
InChIKey	XMYUTJGBCFJNFF-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.35
logP	-2.7021
PSA	150.11
MR	58.0126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.55647
PM7_Total_Energy_ev	-3197.02896
PM7_Electronic_Energy_ev	-20749.95994
PM7_Dipole_Debye	14.82206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	237.93
PM7_COSMO_Volue_cubic_ang	272.11
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.293088073654391
OPENEYE_Name	(2~{S},6~{R},7~{R})-2,6-bis(azaniumyl)-7-hydroxy-nonanedioate
SMILES	C(=O)(CC(C(CCCC(C(=O)[O-])[NH3+])[NH3+])O)[O-]
Canonical_SMILES	OC(=O)C[C@H]([C@@H](CCC[C@@H](C(=O)O)[NH3+])[NH3+])O
InChI	1/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)/f/h10-11H
InChI_3D	1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)/p+2/t5-,6+,7-/m1/s1
AuxInfo	1/1/N:4,6,5,3,8,7,9,1,2,11,10,16,12,14,13,15/E:(13,14)(15,16)/F:m/E:m/rA:34cCCCCCCCCCN+N+OOO-O-OHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s6;s3s8;s7;s8;d1;d2;s1;s2;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s16;s10;s11;/rC:;-2.634,-6.5622,0;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-1,-1.7321,0;-4,-6.9282,0;-.634,-3.0981,0;1,0,0;-1.7679,-6.0622,0;-.5,.866,0;-2.634,-7.5622,0;-1.866,-1.2321,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-.567,-1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.884,-3.5311,0;-.201,-3.3481,0;-1.866,-.7321,0;-4.25,-7.3612,0;-.384,-2.6651,0;
Duplicates	ChEBI29468_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p7.sdf