CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180878 (96661)

Formula C₁₁H₁₄NO₇

MW 272.23

InChIKey KITHDEVLYXWSPB-VCDQORKQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -2.7051

PSA 120.33

MR 59.4782

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.23643

PM7_Total_Energy_ev -3784.63643

PM7_Electronic_Energy_ev -24598.73763

PM7_Dipole_Debye 9.62125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.837

PM7_LUMO_Energy_ev -5.566

PM7_COSMO_Area_square_ang 264.8

PM7_COSMO_Volue_cubic_ang 295.71

PM7_Electron_Affinity_ev 5.566

PM7_Ionization_Energy_ev 13.837

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -9.7015

PM7_Electronigativity_ev 9.7015

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 11.37941025873534

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

SMILES c1cc[n+](cc1)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@@H]1O[C@H](O[n+]2ccccc2)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/fC11H14NO7/h16H/q+1

InChI_3D 1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,8,10,7,6,11,12,17,16,18,13,15,14,19/E:(2,3)(4,5)(16,17)/F:1,2,3,4,5,9,8,10,7,6,11,12,17,16,18,15,13,14,19/E:(2,3)(4,5)/CRV:12+1,17-1/rA:33cCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;s7;s8;s9;s10;d4s5;d6;s7s11;s6;s8;s9;s10;s11s12;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.4119,5.4016,0;.5715,5.2202,0;1.5621,5.3909,0;2.1996,4.6204,0;1.8566,3.6811,0;.866,3.5104,0;0,2.0104,0;-1.0607,4.6406,0;.2184,4.2791,0;-.7466,6.344,0;3.0827,6.257,0;3.7126,3.7409,0;1.8537,2.6811,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5744,5.7202,0;1.3934,5.8615,0;2.5229,5.0019,0;2.3489,3.5932,0;1.0361,3.0402,0;-1.2383,6.4347,0;3.0857,6.757,0;4.1463,3.9896,0;2.2859,2.4298,0;

Duplicates ChEBI180878

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180878.sdf

Formula	C₁₁H₁₄NO₇
MW	272.23
InChIKey	KITHDEVLYXWSPB-VCDQORKQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-2.7051
PSA	120.33
MR	59.4782
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.23643
PM7_Total_Energy_ev	-3784.63643
PM7_Electronic_Energy_ev	-24598.73763
PM7_Dipole_Debye	9.62125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.837
PM7_LUMO_Energy_ev	-5.566
PM7_COSMO_Area_square_ang	264.8
PM7_COSMO_Volue_cubic_ang	295.71
PM7_Electron_Affinity_ev	5.566
PM7_Ionization_Energy_ev	13.837
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-9.7015
PM7_Electronigativity_ev	9.7015
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	11.37941025873534
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-pyridin-1-ium-1-yloxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc[n+](cc1)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@H](O[n+]2ccccc2)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/fC11H14NO7/h16H/q+1
InChI_3D	1S/C11H13NO7/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5-12/h1-9,11,13-15H/p+1/t6-,7-,8+,9-,11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,8,10,7,6,11,12,17,16,18,13,15,14,19/E:(2,3)(4,5)(16,17)/F:1,2,3,4,5,9,8,10,7,6,11,12,17,16,18,15,13,14,19/E:(2,3)(4,5)/CRV:12+1,17-1/rA:33cCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;s7;s8;s9;s10;d4s5;d6;s7s11;s6;s8;s9;s10;s11s12;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.4119,5.4016,0;.5715,5.2202,0;1.5621,5.3909,0;2.1996,4.6204,0;1.8566,3.6811,0;.866,3.5104,0;0,2.0104,0;-1.0607,4.6406,0;.2184,4.2791,0;-.7466,6.344,0;3.0827,6.257,0;3.7126,3.7409,0;1.8537,2.6811,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5744,5.7202,0;1.3934,5.8615,0;2.5229,5.0019,0;2.3489,3.5932,0;1.0361,3.0402,0;-1.2383,6.4347,0;3.0857,6.757,0;4.1463,3.9896,0;2.2859,2.4298,0;
Duplicates	ChEBI180878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180878.sdf