CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16926_s0_p0 (6002)

Formula C₆H₁₄N₂O₂

MW 146.19

InChIKey CEVCRLBFUJAKOG-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.26

logP 0.9263

PSA 89.34

MR 38.1426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.32055

PM7_Total_Energy_ev -1889.68194

PM7_Electronic_Energy_ev -9652.27902

PM7_Dipole_Debye 4.41873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev 0.683

PM7_COSMO_Area_square_ang 192.11

PM7_COSMO_Volue_cubic_ang 193.64

PM7_Electron_Affinity_ev -0.683

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 1.9802835560859189

OPENEYE_Name (2~{R},5~{R})-2,5-diaminohexanoic acid

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

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

InChI 1/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1

AuxInfo 1/1/N:2,4,3,6,5,1,8,7,9,10/E:(9,10)/F:2,4,3,6,5,1,8,7,10,9/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;1.5981,-3.2321,0;1,0,0;-.5,.866,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;-1.799,-.616,0;-1.366,.134,0;1.8481,-3.6651,0;1.0981,-3.2321,0;-.25,1.299,0;

Duplicates ChEBI16926_s0_p0;ChEBI138193_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p0.sdf

Formula	C₆H₁₄N₂O₂
MW	146.19
InChIKey	CEVCRLBFUJAKOG-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.26
logP	0.9263
PSA	89.34
MR	38.1426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.32055
PM7_Total_Energy_ev	-1889.68194
PM7_Electronic_Energy_ev	-9652.27902
PM7_Dipole_Debye	4.41873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	0.683
PM7_COSMO_Area_square_ang	192.11
PM7_COSMO_Volue_cubic_ang	193.64
PM7_Electron_Affinity_ev	-0.683
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	1.9802835560859189
OPENEYE_Name	(2~{R},5~{R})-2,5-diaminohexanoic acid
SMILES	C(=O)(C(CCC(C)N)N)O
Canonical_SMILES	C[C@H](CC[C@H](C(=O)O)N)N
InChI	1/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1
AuxInfo	1/1/N:2,4,3,6,5,1,8,7,9,10/E:(9,10)/F:2,4,3,6,5,1,8,7,10,9/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;1.5981,-3.2321,0;1,0,0;-.5,.866,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;-1.799,-.616,0;-1.366,.134,0;1.8481,-3.6651,0;1.0981,-3.2321,0;-.25,1.299,0;
Duplicates	ChEBI16926_s0_p0;ChEBI138193_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p0.sdf