CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177977_s0_t0 (94181)

Formula C₁₆H₁₆O₁₁

MW 384.3

InChIKey AGMRDUJIGXCVHB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.88

logP -1.5765

PSA 169.05

MR 81.8617

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.19765

PM7_Total_Energy_ev -5428.24678

PM7_Electronic_Energy_ev -38697.25782

PM7_Dipole_Debye 5.90967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 356.56

PM7_COSMO_Volue_cubic_ang 401.69

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 3.4344186130508065

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[3-(1,3-benzodioxol-5-yl)-3-oxo-propanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(cc1C(=O)CC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)OCO2

Canonical_SMILES O=C(CC(=O)c1ccc2c(c1)OCO2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C16H16O11/c17-7(6-1-2-8-9(3-6)25-5-24-8)4-10(18)26-16-13(21)11(19)12(20)14(27-16)15(22)23/h1-3,11-14,16,19-21H,4-5H2,(H,22,23)/f/h22H

InChI_3D 1S/C16H16O11/c17-7(6-1-2-8-9(3-6)25-5-24-8)4-10(18)26-16-13(21)11(19)12(20)14(27-16)15(22)23/h1-3,11-14,16,19-21H,4-5H2,(H,22,23)/t11-,12-,13-,14-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,16,10,4,7,5,6,9,13,12,14,11,8,15,17,19,25,24,26,18,23,20,21,27,22/E:(22,23)/F:1,2,3,16,10,4,7,5,6,9,13,12,14,11,8,15,17,19,25,24,26,23,18,20,21,27,22/rA:43cCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s11;s12;s13;s14;s7s9;d7;d8;d9;s5s10;s6s10;s11s15;s8;s12;s13;s14;s9s15;s1;s2;s3;s10;s10;s11;s12;s13;s14;s15;s16;s16;s23;s24;s25;s26;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-3.1307,-6.4939,0;-.8625,-3.507,0;3.2858,-.5036,0;-1.6216,-5.6079,0;-1.2727,-6.5506,0;-.2865,-6.7162,0;.3544,-5.9485,0;.0056,-5.0058,0;-.8639,-2.507,0;-1.732,-1.0082,0;-4.0003,-6.0003,0;-1.7278,-4.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.9842,-4.8307,0;-3.1234,-7.4939,0;-1.26,-8.3006,0;1.2329,-7.5845,0;1.8661,-5.0669,0;.0042,-4.0058,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.9465,-5.2279,0;-1.7646,-6.6405,0;-.4545,-7.1871,0;.6771,-6.3305,0;.4977,-4.9173,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-3.5546,-7.7471,0;-1.6912,-8.5537,0;1.235,-8.0845,0;2.3002,-5.315,0;

Duplicates ChEBI177977_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t0.sdf

Formula	C₁₆H₁₆O₁₁
MW	384.3
InChIKey	AGMRDUJIGXCVHB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.88
logP	-1.5765
PSA	169.05
MR	81.8617
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.19765
PM7_Total_Energy_ev	-5428.24678
PM7_Electronic_Energy_ev	-38697.25782
PM7_Dipole_Debye	5.90967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	356.56
PM7_COSMO_Volue_cubic_ang	401.69
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	3.4344186130508065
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[3-(1,3-benzodioxol-5-yl)-3-oxo-propanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(cc1C(=O)CC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)OCO2
Canonical_SMILES	O=C(CC(=O)c1ccc2c(c1)OCO2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C16H16O11/c17-7(6-1-2-8-9(3-6)25-5-24-8)4-10(18)26-16-13(21)11(19)12(20)14(27-16)15(22)23/h1-3,11-14,16,19-21H,4-5H2,(H,22,23)/f/h22H
InChI_3D	1S/C16H16O11/c17-7(6-1-2-8-9(3-6)25-5-24-8)4-10(18)26-16-13(21)11(19)12(20)14(27-16)15(22)23/h1-3,11-14,16,19-21H,4-5H2,(H,22,23)/t11-,12-,13-,14-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,16,10,4,7,5,6,9,13,12,14,11,8,15,17,19,25,24,26,18,23,20,21,27,22/E:(22,23)/F:1,2,3,16,10,4,7,5,6,9,13,12,14,11,8,15,17,19,25,24,26,23,18,20,21,27,22/rA:43cCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s11;s12;s13;s14;s7s9;d7;d8;d9;s5s10;s6s10;s11s15;s8;s12;s13;s14;s9s15;s1;s2;s3;s10;s10;s11;s12;s13;s14;s15;s16;s16;s23;s24;s25;s26;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-3.1307,-6.4939,0;-.8625,-3.507,0;3.2858,-.5036,0;-1.6216,-5.6079,0;-1.2727,-6.5506,0;-.2865,-6.7162,0;.3544,-5.9485,0;.0056,-5.0058,0;-.8639,-2.507,0;-1.732,-1.0082,0;-4.0003,-6.0003,0;-1.7278,-4.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.9842,-4.8307,0;-3.1234,-7.4939,0;-1.26,-8.3006,0;1.2329,-7.5845,0;1.8661,-5.0669,0;.0042,-4.0058,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.9465,-5.2279,0;-1.7646,-6.6405,0;-.4545,-7.1871,0;.6771,-6.3305,0;.4977,-4.9173,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-3.5546,-7.7471,0;-1.6912,-8.5537,0;1.235,-8.0845,0;2.3002,-5.315,0;
Duplicates	ChEBI177977_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t0.sdf