CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29468_s0_p0 (8671)

Formula C₉H₁₈N₂O₅

MW 234.25

InChIKey XMYUTJGBCFJNFF-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

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 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.43

logP 0.1321

PSA 146.87

MR 55.4972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.14126

PM7_Total_Energy_ev -3198.58052

PM7_Electronic_Energy_ev -19415.66245

PM7_Dipole_Debye 2.86793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev 0.372

PM7_COSMO_Area_square_ang 263.49

PM7_COSMO_Volue_cubic_ang 290.99

PM7_Electron_Affinity_ev -0.372

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 2.248021698475113

OPENEYE_Name (2~{S},6~{R},7~{R})-2,6-diamino-7-hydroxy-nonanedioic acid

SMILES C(=O)(CC(C(CCCC(C(=O)O)N)N)O)O

Canonical_SMILES OC(=O)C[C@H]([C@@H](CCC[C@@H](C(=O)O)N)N)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/h13,15H

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)/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:4,6,5,3,8,7,9,1,2,11,10,16,14,12,15,13/rA:34cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/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;s14;s15;s16;/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;-2.366,-2.0981,0;1,0,0;-2.634,-7.5622,0;-.5,.866,0;-1.7679,-6.0622,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-5.8122,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-3.75,-7.3612,0;-4.5,-6.9282,0;-2.799,-2.3481,0;-2.366,-1.5981,0;-.25,1.299,0;-1.3349,-6.3122,0;.299,-1.9821,0;

Duplicates ChEBI29468_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p0.sdf

Formula	C₉H₁₈N₂O₅
MW	234.25
InChIKey	XMYUTJGBCFJNFF-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
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	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.43
logP	0.1321
PSA	146.87
MR	55.4972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.14126
PM7_Total_Energy_ev	-3198.58052
PM7_Electronic_Energy_ev	-19415.66245
PM7_Dipole_Debye	2.86793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	0.372
PM7_COSMO_Area_square_ang	263.49
PM7_COSMO_Volue_cubic_ang	290.99
PM7_Electron_Affinity_ev	-0.372
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	2.248021698475113
OPENEYE_Name	(2~{S},6~{R},7~{R})-2,6-diamino-7-hydroxy-nonanedioic acid
SMILES	C(=O)(CC(C(CCCC(C(=O)O)N)N)O)O
Canonical_SMILES	OC(=O)C[C@H]([C@@H](CCC[C@@H](C(=O)O)N)N)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/h13,15H
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)/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:4,6,5,3,8,7,9,1,2,11,10,16,14,12,15,13/rA:34cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/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;s14;s15;s16;/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;-2.366,-2.0981,0;1,0,0;-2.634,-7.5622,0;-.5,.866,0;-1.7679,-6.0622,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-5.8122,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-3.75,-7.3612,0;-4.5,-6.9282,0;-2.799,-2.3481,0;-2.366,-1.5981,0;-.25,1.299,0;-1.3349,-6.3122,0;.299,-1.9821,0;
Duplicates	ChEBI29468_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29468_s0_p0.sdf