CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32538_p7 (10323)

Formula C₆H₁₆N₂O₃

MW 164.2

InChIKey UOKKJQVOZSYEJM-TWKCTHMTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -3.852

PSA 112.81

MR 41.4098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.78281

PM7_Total_Energy_ev -2194.56199

PM7_Electronic_Energy_ev -12192.93624

PM7_Dipole_Debye 3.94348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.491

PM7_LUMO_Energy_ev -7.837

PM7_COSMO_Area_square_ang 196.21

PM7_COSMO_Volue_cubic_ang 209.78

PM7_Electron_Affinity_ev 7.837

PM7_Ionization_Energy_ev 18.491

PM7_Energy_Gap_ev 10.654

PM7_Global_Hardness_ev 5.327

PM7_Global_Softness_ev 0.18772292096865026

PM7_Chemical_Potential_ev -13.164

PM7_Electronigativity_ev 13.164

PM7_Back_Donation_Energy_ev -1.33175

PM7_Electrophilicity_ev 16.265336587197297

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{R})-3-azaniumyl-1-formyl-2,4-dihydroxy-pentyl]ammonium

SMILES C(=O)C(C(C(C(C)O)[NH3+])O)[NH3+]

Canonical_SMILES O=C[C@@H]([C@H]([C@@H]([C@H](O)C)[NH3+])O)[NH3+]

InChI 1/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+2/fC6H16N2O3/h7-8H/q+2

InChI_3D 1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+2/t3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:2,1,5,3,4,6,7,8,9,10,11/F:m/rA:27cCCCCCCN+N+OOOHHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s4;d1;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s7;s8;/rC:;2.9641,-2.866,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;-1.366,-.366,0;.7321,-2.7321,0;1,0,0;2.5981,-1.5,0;-.134,-2.2321,0;-.25,.433,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-.75,-1.299,0;1.4821,-1.433,0;1.8481,-2.799,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;1.1651,-2.9821,0;.299,-2.4821,0;3.0981,-1.5,0;-.634,-2.2321,0;-1.799,-.116,0;.4821,-3.1651,0;

Duplicates ChEBI32538_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p7.sdf

Formula	C₆H₁₆N₂O₃
MW	164.2
InChIKey	UOKKJQVOZSYEJM-TWKCTHMTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-3.852
PSA	112.81
MR	41.4098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.78281
PM7_Total_Energy_ev	-2194.56199
PM7_Electronic_Energy_ev	-12192.93624
PM7_Dipole_Debye	3.94348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.491
PM7_LUMO_Energy_ev	-7.837
PM7_COSMO_Area_square_ang	196.21
PM7_COSMO_Volue_cubic_ang	209.78
PM7_Electron_Affinity_ev	7.837
PM7_Ionization_Energy_ev	18.491
PM7_Energy_Gap_ev	10.654
PM7_Global_Hardness_ev	5.327
PM7_Global_Softness_ev	0.18772292096865026
PM7_Chemical_Potential_ev	-13.164
PM7_Electronigativity_ev	13.164
PM7_Back_Donation_Energy_ev	-1.33175
PM7_Electrophilicity_ev	16.265336587197297
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R})-3-azaniumyl-1-formyl-2,4-dihydroxy-pentyl]ammonium
SMILES	C(=O)C(C(C(C(C)O)[NH3+])O)[NH3+]
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@H](O)C)[NH3+])O)[NH3+]
InChI	1/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+2/fC6H16N2O3/h7-8H/q+2
InChI_3D	1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+2/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:2,1,5,3,4,6,7,8,9,10,11/F:m/rA:27cCCCCCCN+N+OOOHHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s4;d1;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s7;s8;/rC:;2.9641,-2.866,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;-1.366,-.366,0;.7321,-2.7321,0;1,0,0;2.5981,-1.5,0;-.134,-2.2321,0;-.25,.433,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-.75,-1.299,0;1.4821,-1.433,0;1.8481,-2.799,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;1.1651,-2.9821,0;.299,-2.4821,0;3.0981,-1.5,0;-.634,-2.2321,0;-1.799,-.116,0;.4821,-3.1651,0;
Duplicates	ChEBI32538_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32538_p7.sdf