CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32572_p0 (10344)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey NTBYIQWZAVDRHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -1.6845

PSA 103.78

MR 37.3488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.73126

PM7_Total_Energy_ev -2279.96951

PM7_Electronic_Energy_ev -11897.35162

PM7_Dipole_Debye 2.96513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.074

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 187.24

PM7_COSMO_Volue_cubic_ang 195.25

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 10.074

PM7_Energy_Gap_ev 10.197

PM7_Global_Hardness_ev 5.0985

PM7_Global_Softness_ev 0.19613611846621556

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.274625

PM7_Electrophilicity_ev 2.4277336716681375

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2-amino-3,4,5-trihydroxy-hexanal

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

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

InChI 1/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3

InChI_3D 1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1

AuxInfo 1/0/N:2,1,4,3,6,5,7,8,9,11,10/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s4;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-.25,.433,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.799,-.616,0;-1.366,.134,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;

Duplicates ChEBI32572_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p0.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	NTBYIQWZAVDRHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-1.6845
PSA	103.78
MR	37.3488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.73126
PM7_Total_Energy_ev	-2279.96951
PM7_Electronic_Energy_ev	-11897.35162
PM7_Dipole_Debye	2.96513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.074
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	187.24
PM7_COSMO_Volue_cubic_ang	195.25
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	10.074
PM7_Energy_Gap_ev	10.197
PM7_Global_Hardness_ev	5.0985
PM7_Global_Softness_ev	0.19613611846621556
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.274625
PM7_Electrophilicity_ev	2.4277336716681375
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-amino-3,4,5-trihydroxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)O)O)N
Canonical_SMILES	O=C[C@H]([C@H]([C@H]([C@H](O)C)O)O)N
InChI	1/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3
InChI_3D	1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1
AuxInfo	1/0/N:2,1,4,3,6,5,7,8,9,11,10/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s4;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-.25,.433,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.799,-.616,0;-1.366,.134,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;
Duplicates	ChEBI32572_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32572_p0.sdf