CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7285_s0 (3270)

Formula C₁₂H₁₆NO₇

MW 286.26

InChIKey CRXJVFIHZPTDKA-XAAVJKEQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.95

logP -2.3553

PSA 131.33

MR 64.6455

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.29996

PM7_Total_Energy_ev -3936.17129

PM7_Electronic_Energy_ev -26864.57064

PM7_Dipole_Debye 4.6653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.699

PM7_LUMO_Energy_ev -5.514

PM7_COSMO_Area_square_ang 277.44

PM7_COSMO_Volue_cubic_ang 312.6

PM7_Electron_Affinity_ev 5.514

PM7_Ionization_Energy_ev 13.699

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -9.6065

PM7_Electronigativity_ev 9.6065

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 11.274873824068418

OPENEYE_Name 1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-carboxylic acid

SMILES c1cc(c[n+](c1)C2C(C(C(C(O2)CO)O)O)O)C(=O)O

Canonical_SMILES OC[C@H]1O[C@H]([n+]2cccc(c2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/fC12H16NO7/h18H/q+1

InChI_3D 1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,12,5,10,8,7,9,11,6,13,20,18,17,19,14,16,15/E:(18,19)/F:1,2,3,4,12,5,10,8,7,9,11,6,13,20,18,17,19,16,14,15/CRV:13+1,19-1/rA:36cCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;s10;d3s4s11;d6;s10s11;s6;s7;s8;s9;s12;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.2945,4.7204,0;1.2805,4.5534,0;-.3475,3.9536,0;1.628,3.6102,0;0,3.0104,0;2.7634,2.2785,0;0,2.0104,0;1.7313,-1.0038,0;.9895,2.8339,0;2.5995,.495,0;-1.2236,5.5909,0;1.2702,6.3034,0;-1.8605,3.0741,0;3.4122,1.5176,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4632,5.191,0;1.7725,4.6427,0;-.6697,4.336,0;2.0595,3.8628,0;-.4922,2.9226,0;3.1439,2.6029,0;2.3829,1.9541,0;3.0322,.2444,0;-1.2251,6.0908,0;1.7018,6.5559,0;-2.2942,3.3228,0;3.9039,1.6083,0;

Duplicates ChEBI7285_s0;ChEBI49124

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7285_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7285_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7285_s0.sdf

Formula	C₁₂H₁₆NO₇
MW	286.26
InChIKey	CRXJVFIHZPTDKA-XAAVJKEQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.95
logP	-2.3553
PSA	131.33
MR	64.6455
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.29996
PM7_Total_Energy_ev	-3936.17129
PM7_Electronic_Energy_ev	-26864.57064
PM7_Dipole_Debye	4.6653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.699
PM7_LUMO_Energy_ev	-5.514
PM7_COSMO_Area_square_ang	277.44
PM7_COSMO_Volue_cubic_ang	312.6
PM7_Electron_Affinity_ev	5.514
PM7_Ionization_Energy_ev	13.699
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-9.6065
PM7_Electronigativity_ev	9.6065
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	11.274873824068418
OPENEYE_Name	1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-carboxylic acid
SMILES	c1cc(c[n+](c1)C2C(C(C(C(O2)CO)O)O)O)C(=O)O
Canonical_SMILES	OC[C@H]1O[C@H]([n+]2cccc(c2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/fC12H16NO7/h18H/q+1
InChI_3D	1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,12,5,10,8,7,9,11,6,13,20,18,17,19,14,16,15/E:(18,19)/F:1,2,3,4,12,5,10,8,7,9,11,6,13,20,18,17,19,16,14,15/CRV:13+1,19-1/rA:36cCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;s10;d3s4s11;d6;s10s11;s6;s7;s8;s9;s12;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.2945,4.7204,0;1.2805,4.5534,0;-.3475,3.9536,0;1.628,3.6102,0;0,3.0104,0;2.7634,2.2785,0;0,2.0104,0;1.7313,-1.0038,0;.9895,2.8339,0;2.5995,.495,0;-1.2236,5.5909,0;1.2702,6.3034,0;-1.8605,3.0741,0;3.4122,1.5176,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4632,5.191,0;1.7725,4.6427,0;-.6697,4.336,0;2.0595,3.8628,0;-.4922,2.9226,0;3.1439,2.6029,0;2.3829,1.9541,0;3.0322,.2444,0;-1.2251,6.0908,0;1.7018,6.5559,0;-2.2942,3.3228,0;3.9039,1.6083,0;
Duplicates	ChEBI7285_s0;ChEBI49124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7285_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7285_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7285_s0.sdf