CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI613 (149)

Formula C₁₆H₁₈O₈

MW 338.31

InChIKey IQRPXVABWMLCMZ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

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 -0.72

logP 0.3833

PSA 144.52

MR 82.3394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.74154

PM7_Total_Energy_ev -4570.80998

PM7_Electronic_Energy_ev -31875.01957

PM7_Dipole_Debye 3.5381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 337.56

PM7_COSMO_Volue_cubic_ang 379.49

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.13660354902202

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

SMILES c1cc(c(cc1C=CC(=O)OC2(CC(CC(C2)O)O)C(=O)O)O)O

Canonical_SMILES O[C@H]1C[C@H](O)C[C@@](C1)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O

InChI 1/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/f/h22H

InChI_3D 1S/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/b4-2+/t10-,11-/m0/s1

AuxInfo 1/1/N:1,7,2,8,3,11,12,13,4,14,15,5,6,9,10,16,22,23,19,20,17,18,21,24/E:(7,8)(10,11)(17,18)(22,23)/F:1,7,2,8,3,11,12,13,4,14,15,5,6,9,10,16,22,23,19,20,17,21,18,24/E:(7,8)(10,11)(17,18)/rA:42cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s11s12;s11s13;s10s12s13;d9;d10;s5;s6;s10;s14;s15;s9s16;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s19;s20;s21;s22;s23;/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;6.4533,1.2565,0;6.527,-2.2762,0;6.8341,-.5685,0;5.2017,-1.1563,0;7.1746,-1.5142,0;5.5423,-2.1021,0;5.8459,-.3847,0;3.4634,-1.0063,0;5.8146,2.026,0;-1.735,2.0001,0;0,3.0104,0;7.439,1.4248,0;8.2923,-2.8608,0;3.8181,-2.4017,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;6.3548,-2.7456,0;6.9589,-2.5281,0;7.3269,-.4843,0;6.8378,-.0685,0;4.8801,-.7735,0;4.7683,-1.4057,0;7.6087,-1.2661,0;5.5415,-2.6021,0;-2.1673,1.7489,0;-.433,3.2604,0;7.6125,1.8938,0;8.7852,-2.7766,0;3.6459,-2.8711,0;

Duplicates ChEBI613

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI613.sdf

Formula	C₁₆H₁₈O₈
MW	338.31
InChIKey	IQRPXVABWMLCMZ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
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	-0.72
logP	0.3833
PSA	144.52
MR	82.3394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.74154
PM7_Total_Energy_ev	-4570.80998
PM7_Electronic_Energy_ev	-31875.01957
PM7_Dipole_Debye	3.5381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	337.56
PM7_COSMO_Volue_cubic_ang	379.49
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.13660354902202
OPENEYE_Name	(3~{S},5~{S})-1-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxy-cyclohexanecarboxylic acid
SMILES	c1cc(c(cc1C=CC(=O)OC2(CC(CC(C2)O)O)C(=O)O)O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C[C@@](C1)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O
InChI	1/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/f/h22H
InChI_3D	1S/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/b4-2+/t10-,11-/m0/s1
AuxInfo	1/1/N:1,7,2,8,3,11,12,13,4,14,15,5,6,9,10,16,22,23,19,20,17,18,21,24/E:(7,8)(10,11)(17,18)(22,23)/F:1,7,2,8,3,11,12,13,4,14,15,5,6,9,10,16,22,23,19,20,17,21,18,24/E:(7,8)(10,11)(17,18)/rA:42cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s11s12;s11s13;s10s12s13;d9;d10;s5;s6;s10;s14;s15;s9s16;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s19;s20;s21;s22;s23;/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;6.4533,1.2565,0;6.527,-2.2762,0;6.8341,-.5685,0;5.2017,-1.1563,0;7.1746,-1.5142,0;5.5423,-2.1021,0;5.8459,-.3847,0;3.4634,-1.0063,0;5.8146,2.026,0;-1.735,2.0001,0;0,3.0104,0;7.439,1.4248,0;8.2923,-2.8608,0;3.8181,-2.4017,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;6.3548,-2.7456,0;6.9589,-2.5281,0;7.3269,-.4843,0;6.8378,-.0685,0;4.8801,-.7735,0;4.7683,-1.4057,0;7.6087,-1.2661,0;5.5415,-2.6021,0;-2.1673,1.7489,0;-.433,3.2604,0;7.6125,1.8938,0;8.7852,-2.7766,0;3.6459,-2.8711,0;
Duplicates	ChEBI613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI613.sdf