CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177977_s0_t1 (94182)

Formula C₁₆H₁₅O₁₁

MW 383.29

InChIKey AJSBFHAAPWQIQZ-OFJZDKQWNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 5

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 -0.14

logP -1.2504

PSA 172.21

MR 83.33

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.2259

PM7_Total_Energy_ev -5417.14995

PM7_Electronic_Energy_ev -39301.41314

PM7_Dipole_Debye 13.63923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.594

PM7_LUMO_Energy_ev 1.206

PM7_COSMO_Area_square_ang 342.43

PM7_COSMO_Volue_cubic_ang 391.51

PM7_Electron_Affinity_ev -1.206

PM7_Ionization_Energy_ev 5.594

PM7_Energy_Gap_ev 6.8

PM7_Global_Hardness_ev 3.4

PM7_Global_Softness_ev 0.29411764705882354

PM7_Chemical_Potential_ev -2.194

PM7_Electronigativity_ev 2.194

PM7_Back_Donation_Energy_ev -0.85

PM7_Electrophilicity_ev 0.7078876470588236

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-[(~{Z})-3-(1,3-benzodioxol-5-yl)-3-hydroxy-prop-2-enoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

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

Canonical_SMILES O=C(/C=C(/c1ccc2c(c1)OCO2)O)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/h1-4,11-14,16-17,19-21H,5H2,(H,22,23)/p-1/fC16H15O11/q-1

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/h1-4,11-14,16-17,19-21H,5H2,(H,22,23)/b7-4-/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:m/E:m/rA:42cCCCCCCCCCCCCCCCCOOOOOOO-OOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s11;s12;s13;s14;w7s9;s7;d8;d9;s5s10;s6s10;s11s15;s8;s12;s13;s14;s9s15;s1;s2;s3;s10;s10;s11;s12;s13;s14;s15;s16;s17;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;-4.0403,-4.9713,0;-2.5974,-1.5094,0;3.2858,-.5036,0;-4.0325,-3.2213,0;-5.0228,-3.3933,0;-5.6615,-2.6238,0;-5.3198,-1.6839,0;-4.3294,-1.5119,0;-1.732,-1.0082,0;-.8639,-2.507,0;-3.1766,-5.4751,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-3.6807,-2.2797,0;-4.9086,-5.4674,0;-6.5423,-4.2615,0;-7.1756,-1.7464,0;-5.3171,.0661,0;-3.4641,-1.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5406,-3.3113,0;-4.8535,-3.8638,0;-5.9842,-3.0057,0;-5.8121,-1.5968,0;-4.5002,-1.0419,0;-1.7328,-.5082,0;-1.2966,-2.7576,0;-6.5445,-4.7615,0;-7.609,-1.9957,0;-5.7497,.3168,0;

Duplicates ChEBI177977_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t1.sdf

Formula	C₁₆H₁₅O₁₁
MW	383.29
InChIKey	AJSBFHAAPWQIQZ-OFJZDKQWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	5
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	-0.14
logP	-1.2504
PSA	172.21
MR	83.33
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.2259
PM7_Total_Energy_ev	-5417.14995
PM7_Electronic_Energy_ev	-39301.41314
PM7_Dipole_Debye	13.63923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.594
PM7_LUMO_Energy_ev	1.206
PM7_COSMO_Area_square_ang	342.43
PM7_COSMO_Volue_cubic_ang	391.51
PM7_Electron_Affinity_ev	-1.206
PM7_Ionization_Energy_ev	5.594
PM7_Energy_Gap_ev	6.8
PM7_Global_Hardness_ev	3.4
PM7_Global_Softness_ev	0.29411764705882354
PM7_Chemical_Potential_ev	-2.194
PM7_Electronigativity_ev	2.194
PM7_Back_Donation_Energy_ev	-0.85
PM7_Electrophilicity_ev	0.7078876470588236
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-[(~{Z})-3-(1,3-benzodioxol-5-yl)-3-hydroxy-prop-2-enoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc2c(cc1C(=CC(=O)OC3C(C(C(C(O3)C(=O)[O-])O)O)O)O)OCO2
Canonical_SMILES	O=C(/C=C(/c1ccc2c(c1)OCO2)O)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/h1-4,11-14,16-17,19-21H,5H2,(H,22,23)/p-1/fC16H15O11/q-1
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/h1-4,11-14,16-17,19-21H,5H2,(H,22,23)/b7-4-/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:m/E:m/rA:42cCCCCCCCCCCCCCCCCOOOOOOO-OOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s11;s12;s13;s14;w7s9;s7;d8;d9;s5s10;s6s10;s11s15;s8;s12;s13;s14;s9s15;s1;s2;s3;s10;s10;s11;s12;s13;s14;s15;s16;s17;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;-4.0403,-4.9713,0;-2.5974,-1.5094,0;3.2858,-.5036,0;-4.0325,-3.2213,0;-5.0228,-3.3933,0;-5.6615,-2.6238,0;-5.3198,-1.6839,0;-4.3294,-1.5119,0;-1.732,-1.0082,0;-.8639,-2.507,0;-3.1766,-5.4751,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-3.6807,-2.2797,0;-4.9086,-5.4674,0;-6.5423,-4.2615,0;-7.1756,-1.7464,0;-5.3171,.0661,0;-3.4641,-1.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.5406,-3.3113,0;-4.8535,-3.8638,0;-5.9842,-3.0057,0;-5.8121,-1.5968,0;-4.5002,-1.0419,0;-1.7328,-.5082,0;-1.2966,-2.7576,0;-6.5445,-4.7615,0;-7.609,-1.9957,0;-5.7497,.3168,0;
Duplicates	ChEBI177977_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177977_s0_t1.sdf