CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7268_t1 (3264)

Formula C₈H₁₈NO₅

MW 208.23

InChIKey WIKUMLOQUOPZKG-DWOMGCIUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP -3.7862

PSA 114.6

MR 49.4766

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.61437

PM7_Total_Energy_ev -2881.82671

PM7_Electronic_Energy_ev -16746.74172

PM7_Dipole_Debye 13.14329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.302

PM7_LUMO_Energy_ev -4.286

PM7_COSMO_Area_square_ang 246.59

PM7_COSMO_Volue_cubic_ang 255.61

PM7_Electron_Affinity_ev 4.286

PM7_Ionization_Energy_ev 13.302

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -8.794

PM7_Electronigativity_ev 8.794

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 8.57746628216504

OPENEYE_Name ethyl-[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl]ammonium

SMILES C(C(=O)C(C(C(CO)O)O)O)[NH2+]CC

Canonical_SMILES OC[C@H]([C@H]([C@@H](C(=O)C[NH2+]CC)O)O)O

InChI 1/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h6-10,12-14H,2-4H2,1H3/p+1/fC8H18NO5/h9H/q+1

InChI_3D 1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h6-10,12-14H,2-4H2,1H3/p+1/t6-,7-,8-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10,11,12,13,14/F:m/rA:32cCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s1s3;s4;d5;s6;s7;s8;s1;s1;s2;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;s12;s13;s14;s9;/rC:;-2,1,0;-2,0,0;3,3.4641,0;1,0,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;-1,0,0;3.5,4.3301,0;1.5,-.866,0;3.366,2.0981,0;2.366,.366,0;1.134,2.2321,0;0,-.5,0;0,.5,0;-2.5,1,0;-1.5,1,0;-2,1.5,0;-2,-.5,0;-2.5,0,0;2.567,3.7141,0;3.433,3.2141,0;2.067,2.8481,0;1.067,1.116,0;2.433,1.4821,0;-1,-.5,0;3.25,4.7631,0;3.799,2.3481,0;2.366,-.134,0;1.134,2.7321,0;-1,.5,0;

Duplicates ChEBI7268_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t1.sdf

Formula	C₈H₁₈NO₅
MW	208.23
InChIKey	WIKUMLOQUOPZKG-DWOMGCIUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	-3.7862
PSA	114.6
MR	49.4766
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.61437
PM7_Total_Energy_ev	-2881.82671
PM7_Electronic_Energy_ev	-16746.74172
PM7_Dipole_Debye	13.14329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.302
PM7_LUMO_Energy_ev	-4.286
PM7_COSMO_Area_square_ang	246.59
PM7_COSMO_Volue_cubic_ang	255.61
PM7_Electron_Affinity_ev	4.286
PM7_Ionization_Energy_ev	13.302
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-8.794
PM7_Electronigativity_ev	8.794
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	8.57746628216504
OPENEYE_Name	ethyl-[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl]ammonium
SMILES	C(C(=O)C(C(C(CO)O)O)O)[NH2+]CC
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)C[NH2+]CC)O)O)O
InChI	1/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h6-10,12-14H,2-4H2,1H3/p+1/fC8H18NO5/h9H/q+1
InChI_3D	1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h6-10,12-14H,2-4H2,1H3/p+1/t6-,7-,8-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10,11,12,13,14/F:m/rA:32cCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;s5;s6s7;s1s3;s4;d5;s6;s7;s8;s1;s1;s2;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;s12;s13;s14;s9;/rC:;-2,1,0;-2,0,0;3,3.4641,0;1,0,0;2.5,2.5981,0;1.5,.866,0;2,1.7321,0;-1,0,0;3.5,4.3301,0;1.5,-.866,0;3.366,2.0981,0;2.366,.366,0;1.134,2.2321,0;0,-.5,0;0,.5,0;-2.5,1,0;-1.5,1,0;-2,1.5,0;-2,-.5,0;-2.5,0,0;2.567,3.7141,0;3.433,3.2141,0;2.067,2.8481,0;1.067,1.116,0;2.433,1.4821,0;-1,-.5,0;3.25,4.7631,0;3.799,2.3481,0;2.366,-.134,0;1.134,2.7321,0;-1,.5,0;
Duplicates	ChEBI7268_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7268_t1.sdf