CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195572_s0_p0 (108608)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey ALXLJPPLHFRKEJ-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.75

logP 1.1613

PSA 126.64

MR 54.3354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.74577

PM7_Total_Energy_ev -2903.4745

PM7_Electronic_Energy_ev -16602.78906

PM7_Dipole_Debye 2.40159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 264.27

PM7_COSMO_Volue_cubic_ang 275.45

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 10.206

PM7_Global_Hardness_ev 5.103

PM7_Global_Softness_ev 0.1959631589261219

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.27575

PM7_Electrophilicity_ev 2.2914850088183423

OPENEYE_Name (2~{S},6~{R})-2,6-diaminononanedioic acid

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

Canonical_SMILES N[C@@H](CCC(=O)O)CCC[C@@H](C(=O)O)N

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/h12,14H

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)/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:5,7,6,4,3,9,8,1,2,11,10,14,12,15,13/rA:33cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;s14;s15;/rC:;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-2.634,-6.5622,0;-2.366,-2.0981,0;1,0,0;-3.5,-7.7942,0;-.5,.866,0;-5,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-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;-1.067,-2.8481,0;-2.634,-7.0622,0;-2.201,-6.3122,0;-2.366,-1.5981,0;-2.799,-2.3481,0;-.25,1.299,0;-5.25,-7.3612,0;

Duplicates ChEBI195572_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p0.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	ALXLJPPLHFRKEJ-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.75
logP	1.1613
PSA	126.64
MR	54.3354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.74577
PM7_Total_Energy_ev	-2903.4745
PM7_Electronic_Energy_ev	-16602.78906
PM7_Dipole_Debye	2.40159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	264.27
PM7_COSMO_Volue_cubic_ang	275.45
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	10.206
PM7_Global_Hardness_ev	5.103
PM7_Global_Softness_ev	0.1959631589261219
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.27575
PM7_Electrophilicity_ev	2.2914850088183423
OPENEYE_Name	(2~{S},6~{R})-2,6-diaminononanedioic acid
SMILES	C(=O)(CCC(CCCC(C(=O)O)N)N)O
Canonical_SMILES	N[C@@H](CCC(=O)O)CCC[C@@H](C(=O)O)N
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/h12,14H
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)/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:5,7,6,4,3,9,8,1,2,11,10,14,12,15,13/rA:33cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;s14;s15;/rC:;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-2.634,-6.5622,0;-2.366,-2.0981,0;1,0,0;-3.5,-7.7942,0;-.5,.866,0;-5,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-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;-1.067,-2.8481,0;-2.634,-7.0622,0;-2.201,-6.3122,0;-2.366,-1.5981,0;-2.799,-2.3481,0;-.25,1.299,0;-5.25,-7.3612,0;
Duplicates	ChEBI195572_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195572_s0_p0.sdf