CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17470 (6403)

Formula C₁₅H₁₆O₁₁

MW 372.28

InChIKey OMIXKOJEIRRAJW-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.4

logP -1.7253

PSA 202.05

MR 82.542

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.03878

PM7_Total_Energy_ev -5306.4914

PM7_Electronic_Energy_ev -36347.10413

PM7_Dipole_Debye 3.61015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 362.5

PM7_COSMO_Volue_cubic_ang 399.92

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 3.112630386604285

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxy-hexanedioic acid

SMILES c1cc(c(cc1C=CC(=O)OC(C(=O)O)C(C(C(C(=O)O)O)O)O)O)O

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

InChI 1/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1

AuxInfo 1/1/N:1,7,2,8,3,4,5,6,9,14,15,12,13,10,11,19,20,16,24,25,23,17,21,18,22,26/E:(22,23)(24,25)/F:1,7,2,8,3,4,5,6,9,14,15,12,13,10,11,19,20,16,24,25,23,21,17,22,18,26/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s11;s12;s13s14;d9;d10;d11;s5;s6;s10;s11;s12;s14;s15;s9s13;s1;s2;s3;s7;s8;s12;s13;s14;s15;s19;s20;s21;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.6581,-2.0138,0;5.6982,.8565,0;7.7928,-1.5125,0;5.1969,-.0088,0;6.9275,-1.0113,0;6.0622,-.51,0;3.4634,-1.0063,0;8.6566,-3.0138,0;6.6982,.8551,0;-1.735,2.0001,0;0,3.0104,0;9.5248,-1.5151,0;5.1994,1.7233,0;7.2915,-2.3778,0;7.4288,-.146,0;5.5609,-1.3753,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;8.0434,-1.0799,0;4.9463,-.4414,0;6.6769,-1.4439,0;6.3128,-.0774,0;-2.1673,1.7489,0;-.433,3.2604,0;9.9575,-1.7657,0;5.45,2.1559,0;7.5409,-2.8112,0;7.9288,-.1467,0;5.0609,-1.3746,0;

Duplicates ChEBI17470

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17470.sdf

Formula	C₁₅H₁₆O₁₁
MW	372.28
InChIKey	OMIXKOJEIRRAJW-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.4
logP	-1.7253
PSA	202.05
MR	82.542
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.03878
PM7_Total_Energy_ev	-5306.4914
PM7_Electronic_Energy_ev	-36347.10413
PM7_Dipole_Debye	3.61015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	362.5
PM7_COSMO_Volue_cubic_ang	399.92
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	3.112630386604285
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxy-hexanedioic acid
SMILES	c1cc(c(cc1C=CC(=O)OC(C(=O)O)C(C(C(C(=O)O)O)O)O)O)O
Canonical_SMILES	O=C(O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1
AuxInfo	1/1/N:1,7,2,8,3,4,5,6,9,14,15,12,13,10,11,19,20,16,24,25,23,17,21,18,22,26/E:(22,23)(24,25)/F:1,7,2,8,3,4,5,6,9,14,15,12,13,10,11,19,20,16,24,25,23,21,17,22,18,26/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s11;s12;s13s14;d9;d10;d11;s5;s6;s10;s11;s12;s14;s15;s9s13;s1;s2;s3;s7;s8;s12;s13;s14;s15;s19;s20;s21;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;8.6581,-2.0138,0;5.6982,.8565,0;7.7928,-1.5125,0;5.1969,-.0088,0;6.9275,-1.0113,0;6.0622,-.51,0;3.4634,-1.0063,0;8.6566,-3.0138,0;6.6982,.8551,0;-1.735,2.0001,0;0,3.0104,0;9.5248,-1.5151,0;5.1994,1.7233,0;7.2915,-2.3778,0;7.4288,-.146,0;5.5609,-1.3753,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;8.0434,-1.0799,0;4.9463,-.4414,0;6.6769,-1.4439,0;6.3128,-.0774,0;-2.1673,1.7489,0;-.433,3.2604,0;9.9575,-1.7657,0;5.45,2.1559,0;7.5409,-2.8112,0;7.9288,-.1467,0;5.0609,-1.3746,0;
Duplicates	ChEBI17470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17470.sdf