CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18040_p0 (6783)

Formula C₆H₁₄N₂O₃

MW 162.19

InChIKey YSMODUONRAFBET-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.66

logP -0.1013

PSA 109.57

MR 39.3044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.86719

PM7_Total_Energy_ev -2184.77805

PM7_Electronic_Energy_ev -11311.63867

PM7_Dipole_Debye 3.33932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 202.03

PM7_COSMO_Volue_cubic_ang 205.82

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 10.514

PM7_Global_Hardness_ev 5.257

PM7_Global_Softness_ev 0.19022256039566293

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.31425

PM7_Electrophilicity_ev 2.053890907361613

OPENEYE_Name (2~{S},5~{R})-2,6-diamino-5-hydroxy-hexanoic acid

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

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

InChI 1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1

AuxInfo 1/1/N:3,2,4,6,5,1,7,8,11,9,10/E:(10,11)/F:3,2,4,6,5,1,7,8,11,10,9/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.5981,-3.2321,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.3481,-1.933,0;3.8301,-3.866,0;4.2631,-3.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;1.0981,-3.2321,0;

Duplicates ChEBI18040_p0;ChEBI60175_s0_p0;ChEBI64035_p0;ChEBI64316_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p0.sdf

Formula	C₆H₁₄N₂O₃
MW	162.19
InChIKey	YSMODUONRAFBET-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.66
logP	-0.1013
PSA	109.57
MR	39.3044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.86719
PM7_Total_Energy_ev	-2184.77805
PM7_Electronic_Energy_ev	-11311.63867
PM7_Dipole_Debye	3.33932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	202.03
PM7_COSMO_Volue_cubic_ang	205.82
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	10.514
PM7_Global_Hardness_ev	5.257
PM7_Global_Softness_ev	0.19022256039566293
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.31425
PM7_Electrophilicity_ev	2.053890907361613
OPENEYE_Name	(2~{S},5~{R})-2,6-diamino-5-hydroxy-hexanoic acid
SMILES	C(=O)(C(CCC(CN)O)N)O
Canonical_SMILES	NC[C@@H](CC[C@@H](C(=O)O)N)O
InChI	1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1
AuxInfo	1/1/N:3,2,4,6,5,1,7,8,11,9,10/E:(10,11)/F:3,2,4,6,5,1,7,8,11,10,9/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.5981,-3.2321,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.3481,-1.933,0;3.8301,-3.866,0;4.2631,-3.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;1.0981,-3.2321,0;
Duplicates	ChEBI18040_p0;ChEBI60175_s0_p0;ChEBI64035_p0;ChEBI64316_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p0.sdf