CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28945_s0_p7 (8505)

Formula C₆H₁₄NO₅

MW 180.18

InChIKey BGMYHTUCJVZIRP-VZMSYJBLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.5

logP -3.1054

PSA 117.76

MR 42.3304

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.1556

PM7_Total_Energy_ev -2582.00344

PM7_Electronic_Energy_ev -14198.01096

PM7_Dipole_Debye 3.66783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.795

PM7_LUMO_Energy_ev -4.476

PM7_COSMO_Area_square_ang 193.9

PM7_COSMO_Volue_cubic_ang 205.92

PM7_Electron_Affinity_ev 4.476

PM7_Ionization_Energy_ev 14.795

PM7_Energy_Gap_ev 10.319

PM7_Global_Hardness_ev 5.1595

PM7_Global_Softness_ev 0.19381723035177828

PM7_Chemical_Potential_ev -9.6355

PM7_Electronigativity_ev 9.6355

PM7_Back_Donation_Energy_ev -1.289875

PM7_Electrophilicity_ev 8.997273015796104

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)piperidin-1-ium-2,3,4,5-tetrol

SMILES C1(C(C([NH2+]C(C1O)O)CO)O)O

Canonical_SMILES OC[C@H]1[NH2+][C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/p+1/fC6H14NO5/h7H/q+1

InChI_3D 1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/p+1/t2-,3-,4+,5-,6+/m1/s1

AuxInfo 1/1/N:6,4,2,1,3,5,7,12,9,8,10,11/F:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.4725,3.1448,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.9652,3.2297,0;-3.7449,.5497,0;.3221,2.3928,0;

Duplicates ChEBI28945_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p7.sdf

Formula	C₆H₁₄NO₅
MW	180.18
InChIKey	BGMYHTUCJVZIRP-VZMSYJBLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.5
logP	-3.1054
PSA	117.76
MR	42.3304
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.1556
PM7_Total_Energy_ev	-2582.00344
PM7_Electronic_Energy_ev	-14198.01096
PM7_Dipole_Debye	3.66783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.795
PM7_LUMO_Energy_ev	-4.476
PM7_COSMO_Area_square_ang	193.9
PM7_COSMO_Volue_cubic_ang	205.92
PM7_Electron_Affinity_ev	4.476
PM7_Ionization_Energy_ev	14.795
PM7_Energy_Gap_ev	10.319
PM7_Global_Hardness_ev	5.1595
PM7_Global_Softness_ev	0.19381723035177828
PM7_Chemical_Potential_ev	-9.6355
PM7_Electronigativity_ev	9.6355
PM7_Back_Donation_Energy_ev	-1.289875
PM7_Electrophilicity_ev	8.997273015796104
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)piperidin-1-ium-2,3,4,5-tetrol
SMILES	C1(C(C([NH2+]C(C1O)O)CO)O)O
Canonical_SMILES	OC[C@H]1[NH2+][C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/p+1/fC6H14NO5/h7H/q+1
InChI_3D	1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/p+1/t2-,3-,4+,5-,6+/m1/s1
AuxInfo	1/1/N:6,4,2,1,3,5,7,12,9,8,10,11/F:m/rA:26cCCCCCCN+OOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.4725,3.1448,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.9652,3.2297,0;-3.7449,.5497,0;.3221,2.3928,0;
Duplicates	ChEBI28945_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p7.sdf