CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182482 (97574)

Formula C₁₄H₁₆O₈

MW 312.28

InChIKey VFNQXFLXWICPJF-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 12

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 -0.25

logP -0.1493

PSA 144.52

MR 74.8394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.22135

PM7_Total_Energy_ev -4297.57276

PM7_Electronic_Energy_ev -27904.31893

PM7_Dipole_Debye 3.46112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 321.25

PM7_COSMO_Volue_cubic_ang 350.9

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 3.047157343518975

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

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

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

InChI 1/C14H16O8/c1-14(13(20)21,11(18)7-15)22-12(19)5-3-8-2-4-9(16)10(17)6-8/h2-6,11,15-18H,7H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C14H16O8/c1-14(13(20)21,11(18)7-15)22-12(19)5-3-8-2-4-9(16)10(17)6-8/h2-6,11,15-18H,7H2,1H3,(H,20,21)/b5-3+/t11-,14-/m0/s1

AuxInfo 1/1/N:11,1,7,2,8,3,12,4,5,6,13,9,10,14,20,17,18,21,15,16,19,22/E:(20,21)/F:11,1,7,2,8,3,12,4,5,6,13,9,10,14,20,17,18,21,15,19,16,22/rA:38cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s12;s10s11s13;d9;d10;s5;s6;s10;s12;s13;s9s14;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s13;s17;s18;s19;s20;s21;/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;6.0622,-.51,0;4.6956,-.8741,0;6.1994,1.7218,0;5.6982,.8565,0;5.1969,-.0088,0;3.4634,-1.0063,0;6.9289,-.0113,0;-1.735,2.0001,0;0,3.0104,0;6.0607,-1.51,0;6.7007,2.5871,0;4.8329,1.3578,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.1283,-1.1247,0;4.263,-.6235,0;4.445,-1.3067,0;6.6321,1.4712,0;5.7668,1.9724,0;6.1308,.6059,0;-2.1673,1.7489,0;-.433,3.2604,0;6.4934,-1.7607,0;7.2007,2.5864,0;4.8336,1.8578,0;

Duplicates ChEBI182482

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182482.sdf

Formula	C₁₄H₁₆O₈
MW	312.28
InChIKey	VFNQXFLXWICPJF-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	12
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	-0.25
logP	-0.1493
PSA	144.52
MR	74.8394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.22135
PM7_Total_Energy_ev	-4297.57276
PM7_Electronic_Energy_ev	-27904.31893
PM7_Dipole_Debye	3.46112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	321.25
PM7_COSMO_Volue_cubic_ang	350.9
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	3.047157343518975
OPENEYE_Name	(2~{S},3~{S})-2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-2-methyl-butanoic acid
SMILES	c1cc(c(cc1C=CC(=O)OC(C(=O)O)(C)C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@@](C(=O)O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C)O
InChI	1/C14H16O8/c1-14(13(20)21,11(18)7-15)22-12(19)5-3-8-2-4-9(16)10(17)6-8/h2-6,11,15-18H,7H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C14H16O8/c1-14(13(20)21,11(18)7-15)22-12(19)5-3-8-2-4-9(16)10(17)6-8/h2-6,11,15-18H,7H2,1H3,(H,20,21)/b5-3+/t11-,14-/m0/s1
AuxInfo	1/1/N:11,1,7,2,8,3,12,4,5,6,13,9,10,14,20,17,18,21,15,16,19,22/E:(20,21)/F:11,1,7,2,8,3,12,4,5,6,13,9,10,14,20,17,18,21,15,19,16,22/rA:38cCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;s12;s10s11s13;d9;d10;s5;s6;s10;s12;s13;s9s14;s1;s2;s3;s7;s8;s11;s11;s11;s12;s12;s13;s17;s18;s19;s20;s21;/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;6.0622,-.51,0;4.6956,-.8741,0;6.1994,1.7218,0;5.6982,.8565,0;5.1969,-.0088,0;3.4634,-1.0063,0;6.9289,-.0113,0;-1.735,2.0001,0;0,3.0104,0;6.0607,-1.51,0;6.7007,2.5871,0;4.8329,1.3578,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.1283,-1.1247,0;4.263,-.6235,0;4.445,-1.3067,0;6.6321,1.4712,0;5.7668,1.9724,0;6.1308,.6059,0;-2.1673,1.7489,0;-.433,3.2604,0;6.4934,-1.7607,0;7.2007,2.5864,0;4.8336,1.8578,0;
Duplicates	ChEBI182482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182482.sdf