CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17213_p0 (6222)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey ZZYYVZYAZCMNPG-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 5

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.87

logP 0.7225

PSA 112.65

MR 54.4297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.99975

PM7_Total_Energy_ev -2902.90126

PM7_Electronic_Energy_ev -17368.10647

PM7_Dipole_Debye 3.32579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 262.14

PM7_COSMO_Volue_cubic_ang 275.88

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 10.214

PM7_Global_Hardness_ev 5.107

PM7_Global_Softness_ev 0.1958096729978461

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.27675

PM7_Electrophilicity_ev 2.0474181515566867

OPENEYE_Name (2~{S})-6-amino-2-[[(1~{R})-1-carboxyethyl]amino]hexanoic acid

SMILES C(=O)(C(C)NC(C(=O)O)CCCCN)O

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

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/h12,14H

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)/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:3,4,5,6,7,8,9,1,2,10,11,14,12,15,13/rA:33cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;s14;s15;/rC:;-1.366,-3.0981,0;-1.366,-.366,0;.5,-4.3301,0;1,-5.1962,0;0,-3.4641,0;1.5,-6.0622,0;-.5,-.866,0;-.5,-2.5981,0;2,-6.9282,0;-1,-1.7321,0;1,0,0;-1.366,-4.0981,0;-.5,.866,0;-2.2321,-2.5981,0;-1.616,-.799,0;-1.799,-.116,0;-1.116,.067,0;.067,-4.5801,0;.933,-4.0801,0;1.433,-4.9462,0;.567,-5.4462,0;.433,-3.2141,0;-.433,-3.7141,0;1.067,-6.3122,0;1.933,-5.8122,0;-.067,-1.116,0;-.067,-2.3481,0;1.75,-7.3612,0;2.5,-6.9282,0;-1.5,-1.7321,0;-.25,1.299,0;-2.6651,-2.8481,0;

Duplicates ChEBI17213_p0;ChEBI178679_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p0.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	ZZYYVZYAZCMNPG-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	5
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.87
logP	0.7225
PSA	112.65
MR	54.4297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.99975
PM7_Total_Energy_ev	-2902.90126
PM7_Electronic_Energy_ev	-17368.10647
PM7_Dipole_Debye	3.32579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	262.14
PM7_COSMO_Volue_cubic_ang	275.88
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	10.214
PM7_Global_Hardness_ev	5.107
PM7_Global_Softness_ev	0.1958096729978461
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.27675
PM7_Electrophilicity_ev	2.0474181515566867
OPENEYE_Name	(2~{S})-6-amino-2-[[(1~{R})-1-carboxyethyl]amino]hexanoic acid
SMILES	C(=O)(C(C)NC(C(=O)O)CCCCN)O
Canonical_SMILES	C[C@H](C(=O)O)N[C@H](C(=O)O)CCCCN
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/h12,14H
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)/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:3,4,5,6,7,8,9,1,2,10,11,14,12,15,13/rA:33cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;s14;s15;/rC:;-1.366,-3.0981,0;-1.366,-.366,0;.5,-4.3301,0;1,-5.1962,0;0,-3.4641,0;1.5,-6.0622,0;-.5,-.866,0;-.5,-2.5981,0;2,-6.9282,0;-1,-1.7321,0;1,0,0;-1.366,-4.0981,0;-.5,.866,0;-2.2321,-2.5981,0;-1.616,-.799,0;-1.799,-.116,0;-1.116,.067,0;.067,-4.5801,0;.933,-4.0801,0;1.433,-4.9462,0;.567,-5.4462,0;.433,-3.2141,0;-.433,-3.7141,0;1.067,-6.3122,0;1.933,-5.8122,0;-.067,-1.116,0;-.067,-2.3481,0;1.75,-7.3612,0;2.5,-6.9282,0;-1.5,-1.7321,0;-.25,1.299,0;-2.6651,-2.8481,0;
Duplicates	ChEBI17213_p0;ChEBI178679_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17213_p0.sdf