CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2106 (463)

Formula C₁₆H₁₆O₈

MW 336.3

InChIKey QMPHZIPNNJOWQI-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.21

logP 0.1593

PSA 144.52

MR 81.8274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.80647

PM7_Total_Energy_ev -4543.18045

PM7_Electronic_Energy_ev -30431.21312

PM7_Dipole_Debye 1.16979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 340.87

PM7_COSMO_Volue_cubic_ang 372.74

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 3.262484564089899

OPENEYE_Name (3~{R},4~{R},5~{R})-5-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-cyclohexene-1-carboxylic acid

SMILES c1cc(c(cc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)O)O

Canonical_SMILES O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/f/h22H

InChI_3D 1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1

AuxInfo 1/1/N:1,9,2,10,3,7,13,4,8,5,6,14,15,12,16,11,19,20,22,18,23,17,21,24/E:(22,23)/F:1,9,2,10,3,7,13,4,8,5,6,14,15,12,16,11,19,20,22,18,23,21,17,24/rA:40cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s8;s10;s8;s7;s13;s14s15;d11;d12;s5;s6;s11;s14;s16;s12s15;s1;s2;s3;s7;s9;s10;s13;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;7.8229,-.0502,0;7.4731,-.987,0;1.7328,-.0038,0;2.5995,.495,0;8.1118,-1.7565,0;3.4648,-.0063,0;6.4878,-1.1582,0;7.1809,.7233,0;5.8459,-.3847,0;6.1892,.56,0;9.0975,-1.5882,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;7.7647,-2.6943,0;8.0506,1.217,0;6.202,2.3099,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.3159,.0333,0;1.7321,-.5038,0;2.6003,.995,0;6.0537,-1.4063,0;6.6572,-1.6287,0;7.0143,1.1948,0;5.5232,-.7666,0;5.6971,.6485,0;-2.1673,1.7489,0;-.433,3.2604,0;8.084,-3.0791,0;8.0543,1.7169,0;5.7709,2.5631,0;

Duplicates ChEBI2106;ChEBI175271_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2106.sdf

Formula	C₁₆H₁₆O₈
MW	336.3
InChIKey	QMPHZIPNNJOWQI-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.21
logP	0.1593
PSA	144.52
MR	81.8274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.80647
PM7_Total_Energy_ev	-4543.18045
PM7_Electronic_Energy_ev	-30431.21312
PM7_Dipole_Debye	1.16979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	340.87
PM7_COSMO_Volue_cubic_ang	372.74
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	3.262484564089899
OPENEYE_Name	(3~{R},4~{R},5~{R})-5-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-cyclohexene-1-carboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/f/h22H
InChI_3D	1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1
AuxInfo	1/1/N:1,9,2,10,3,7,13,4,8,5,6,14,15,12,16,11,19,20,22,18,23,17,21,24/E:(22,23)/F:1,9,2,10,3,7,13,4,8,5,6,14,15,12,16,11,19,20,22,18,23,21,17,24/rA:40cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;w9;s8;s10;s8;s7;s13;s14s15;d11;d12;s5;s6;s11;s14;s16;s12s15;s1;s2;s3;s7;s9;s10;s13;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;7.8229,-.0502,0;7.4731,-.987,0;1.7328,-.0038,0;2.5995,.495,0;8.1118,-1.7565,0;3.4648,-.0063,0;6.4878,-1.1582,0;7.1809,.7233,0;5.8459,-.3847,0;6.1892,.56,0;9.0975,-1.5882,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;7.7647,-2.6943,0;8.0506,1.217,0;6.202,2.3099,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.3159,.0333,0;1.7321,-.5038,0;2.6003,.995,0;6.0537,-1.4063,0;6.6572,-1.6287,0;7.0143,1.1948,0;5.5232,-.7666,0;5.6971,.6485,0;-2.1673,1.7489,0;-.433,3.2604,0;8.084,-3.0791,0;8.0543,1.7169,0;5.7709,2.5631,0;
Duplicates	ChEBI2106;ChEBI175271_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2106.sdf