CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28695 (8349)

Formula C₁₁H₁₇NO₈

MW 291.26

InChIKey NCMJSVDTRDLWJE-BRPDOHAHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.17

logP -2.4353

PSA 145.55

MR 61.2299

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.43668

PM7_Total_Energy_ev -4129.72323

PM7_Electronic_Energy_ev -28353.29592

PM7_Dipole_Debye 1.3626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 285.16

PM7_COSMO_Volue_cubic_ang 321.15

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 10.256

PM7_Global_Hardness_ev 5.128

PM7_Global_Softness_ev 0.19500780031201248

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.282

PM7_Electrophilicity_ev 2.3919860569422777

OPENEYE_Name (1~{R},2~{R},3~{S},5~{S},7~{R})-2-acetamido-7-[(1~{R})-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

SMILES C(=O)(C12CC(C(C(O1)C(O2)C(CO)O)NC(=O)C)O)O

Canonical_SMILES OC[C@H]([C@H]1O[C@]2(O[C@@H]1[C@H](NC(=O)C)[C@H](C2)O)C(=O)O)O

InChI 1/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/f/h12,17H

InChI_3D 1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1

AuxInfo 1/1/N:9,3,10,2,6,11,4,7,5,1,8,12,19,14,18,20,13,17,16,15/E:(17,18)/F:9,3,10,2,6,11,4,7,5,1,8,12,19,14,18,20,17,13,16,15/rA:37cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s3;s2;;s7s10;s2s4;d1;d2;s5s8;s7s8;s1;s6;s10;s11;s3;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;/rC:-1.6904,-1.8488,0;-.0357,3.2374,0;-.5,-.866,0;-.5,.8716,0;-1.5056,.8716,0;;-2.4504,.51,0;-1.5056,-.866,0;-.2084,4.2223,0;-5.1811,.1848,0;-4.1881,.3031,0;-.8023,2.5953,0;-2.634,-2.1801,0;.9037,2.8945,0;-.9053,-.0567,0;-2.4554,-.4956,0;-.9318,-2.5002,0;1.3427,1.1224,0;-6.1741,.0666,0;-4.3064,1.296,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.0298,1.0417,0;-1.5965,1.3633,0;.3827,-.3218,0;-2.5702,.9954,0;.2841,4.3087,0;-.7009,4.136,0;-.2948,4.7148,0;-5.2402,.6813,0;-5.122,-.3117,0;-4.129,-.1934,0;-1.272,2.7667,0;-1.0242,-2.9916,0;1.8122,.9505,0;-6.4735,.467,0;-3.906,1.5955,0;

Duplicates ChEBI28695;ChEBI181917_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28695.sdf

Formula	C₁₁H₁₇NO₈
MW	291.26
InChIKey	NCMJSVDTRDLWJE-BRPDOHAHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.17
logP	-2.4353
PSA	145.55
MR	61.2299
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.43668
PM7_Total_Energy_ev	-4129.72323
PM7_Electronic_Energy_ev	-28353.29592
PM7_Dipole_Debye	1.3626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	285.16
PM7_COSMO_Volue_cubic_ang	321.15
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	10.256
PM7_Global_Hardness_ev	5.128
PM7_Global_Softness_ev	0.19500780031201248
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.282
PM7_Electrophilicity_ev	2.3919860569422777
OPENEYE_Name	(1~{R},2~{R},3~{S},5~{S},7~{R})-2-acetamido-7-[(1~{R})-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILES	C(=O)(C12CC(C(C(O1)C(O2)C(CO)O)NC(=O)C)O)O
Canonical_SMILES	OC[C@H]([C@H]1O[C@]2(O[C@@H]1[C@H](NC(=O)C)[C@H](C2)O)C(=O)O)O
InChI	1/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/f/h12,17H
InChI_3D	1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1
AuxInfo	1/1/N:9,3,10,2,6,11,4,7,5,1,8,12,19,14,18,20,13,17,16,15/E:(17,18)/F:9,3,10,2,6,11,4,7,5,1,8,12,19,14,18,20,17,13,16,15/rA:37cCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s1s3;s2;;s7s10;s2s4;d1;d2;s5s8;s7s8;s1;s6;s10;s11;s3;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s12;s17;s18;s19;s20;/rC:-1.6904,-1.8488,0;-.0357,3.2374,0;-.5,-.866,0;-.5,.8716,0;-1.5056,.8716,0;;-2.4504,.51,0;-1.5056,-.866,0;-.2084,4.2223,0;-5.1811,.1848,0;-4.1881,.3031,0;-.8023,2.5953,0;-2.634,-2.1801,0;.9037,2.8945,0;-.9053,-.0567,0;-2.4554,-.4956,0;-.9318,-2.5002,0;1.3427,1.1224,0;-6.1741,.0666,0;-4.3064,1.296,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.0298,1.0417,0;-1.5965,1.3633,0;.3827,-.3218,0;-2.5702,.9954,0;.2841,4.3087,0;-.7009,4.136,0;-.2948,4.7148,0;-5.2402,.6813,0;-5.122,-.3117,0;-4.129,-.1934,0;-1.272,2.7667,0;-1.0242,-2.9916,0;1.8122,.9505,0;-6.4735,.467,0;-3.906,1.5955,0;
Duplicates	ChEBI28695;ChEBI181917_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28695.sdf