CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16865 (13163)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey DOUMFZQKYFQNTF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.7613

PSA 144.52

MR 91.3968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.02558

PM7_Total_Energy_ev -4788.6988

PM7_Electronic_Energy_ev -33023.39929

PM7_Dipole_Debye 2.00412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 370.82

PM7_COSMO_Volue_cubic_ang 407.6

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 3.081088864031817

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

SMILES c1cc(c(cc1C=CC(=O)OC(C(=O)O)Cc2ccc(c(c2)O)O)O)O

Canonical_SMILES O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/f/h24H

InChI_3D 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

AuxInfo 1/1/N:1,2,13,3,4,14,5,6,17,7,8,9,10,11,12,18,15,16,21,22,23,24,19,20,25,26/E:(24,25)/F:1,2,13,3,4,14,5,6,17,7,8,9,10,11,12,18,15,16,21,22,23,24,19,25,20,26/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;s8;s16s17;d15;d16;s9;s10;s11;s12;s16;s15s18;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s21;s22;s23;s24;s25;/rC:;5.7019,2.5893,0;-.8675,.4975,0;6.1994,3.4568,0;.8675,1.5027,0;7.2046,1.7218,0;.8675,.4975,0;6.1994,1.7218,0;-.8675,1.5027,0;7.2046,3.4568,0;0,2.0104,0;7.7123,2.5893,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.0622,-.51,0;5.6982,.8565,0;5.1969,-.0088,0;3.4634,-1.0063,0;6.0607,-1.51,0;-1.735,2.0001,0;7.7021,4.3243,0;0,3.0104,0;8.7123,2.5893,0;6.9289,-.0113,0;4.3316,.4925,0;0,-.5,0;5.2019,2.5893,0;-1.3001,.2469,0;5.9488,3.8895,0;1.3012,1.7514,0;7.4533,1.2881,0;1.7321,-.5038,0;2.6003,.995,0;6.1308,.6059,0;5.2655,1.1071,0;4.9463,-.4414,0;-2.1673,1.7489,0;7.4508,4.7566,0;-.433,3.2604,0;8.9623,3.0223,0;7.3616,-.2619,0;

Duplicates DB16865

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16865.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16865.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16865.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	DOUMFZQKYFQNTF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.7613
PSA	144.52
MR	91.3968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.02558
PM7_Total_Energy_ev	-4788.6988
PM7_Electronic_Energy_ev	-33023.39929
PM7_Dipole_Debye	2.00412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	370.82
PM7_COSMO_Volue_cubic_ang	407.6
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	3.081088864031817
OPENEYE_Name	(2~{R})-3-(3,4-dihydroxyphenyl)-2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid
SMILES	c1cc(c(cc1C=CC(=O)OC(C(=O)O)Cc2ccc(c(c2)O)O)O)O
Canonical_SMILES	O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/f/h24H
InChI_3D	1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
AuxInfo	1/1/N:1,2,13,3,4,14,5,6,17,7,8,9,10,11,12,18,15,16,21,22,23,24,19,20,25,26/E:(24,25)/F:1,2,13,3,4,14,5,6,17,7,8,9,10,11,12,18,15,16,21,22,23,24,19,25,20,26/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;s8;s16s17;d15;d16;s9;s10;s11;s12;s16;s15s18;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s21;s22;s23;s24;s25;/rC:;5.7019,2.5893,0;-.8675,.4975,0;6.1994,3.4568,0;.8675,1.5027,0;7.2046,1.7218,0;.8675,.4975,0;6.1994,1.7218,0;-.8675,1.5027,0;7.2046,3.4568,0;0,2.0104,0;7.7123,2.5893,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.0622,-.51,0;5.6982,.8565,0;5.1969,-.0088,0;3.4634,-1.0063,0;6.0607,-1.51,0;-1.735,2.0001,0;7.7021,4.3243,0;0,3.0104,0;8.7123,2.5893,0;6.9289,-.0113,0;4.3316,.4925,0;0,-.5,0;5.2019,2.5893,0;-1.3001,.2469,0;5.9488,3.8895,0;1.3012,1.7514,0;7.4533,1.2881,0;1.7321,-.5038,0;2.6003,.995,0;6.1308,.6059,0;5.2655,1.1071,0;4.9463,-.4414,0;-2.1673,1.7489,0;7.4508,4.7566,0;-.433,3.2604,0;8.9623,3.0223,0;7.3616,-.2619,0;
Duplicates	DB16865
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16865.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16865.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16865.sdf