CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177612 (93876)

Formula C₂₀H₁₈O₁₀

MW 418.36

InChIKey KFCMFABBVSIHTB-XRXRYMQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.58

logP 1.3884

PSA 181.82

MR 102.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.7371

PM7_Total_Energy_ev -5652.56218

PM7_Electronic_Energy_ev -42346.08013

PM7_Dipole_Debye 2.93372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 413.62

PM7_COSMO_Volue_cubic_ang 466.01

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.9789462303281686

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

SMILES c1cc(c(c(c1C=CC(=O)OC(C(=O)O)Cc2ccc(c(c2)O)O)CC(=O)O)O)O

Canonical_SMILES O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1CC(=O)O)O)O

InChI 1/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/f/h24,28H

InChI_3D 1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+/t16-/m1/s1

AuxInfo 1/1/N:2,1,13,4,3,14,5,19,18,7,6,8,10,9,11,20,16,15,12,17,25,24,26,22,28,21,27,23,29,30/E:(24,25)(28,29)/F:2,1,13,4,3,14,5,19,18,7,6,8,10,9,11,20,16,15,12,17,25,24,26,28,22,21,27,29,23,30/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s3;s4;s5d10;s8d9;s6;w13;s14;;;s8s16;s7;s17s19;d15;d16;d17;s9;s10;s11;s12;s16;s17;s15s20;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:;1.458,-4.7369,0;-.8675,.4975,0;.9529,-5.6,0;2.9581,-5.6088,0;.8675,.4975,0;2.458,-4.7369,0;.8675,1.5027,0;-.8675,1.5027,0;1.453,-6.472,0;2.4581,-6.4808,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.6025,2.4976,0;4.3258,-3.5075,0;1.735,2.0001,0;2.9592,-3.8716,0;3.4605,-3.0063,0;3.4634,-1.0063,0;3.467,1.995,0;5.1925,-3.0088,0;-1.735,2.0001,0;.9479,-7.3351,0;2.9556,-7.3483,0;0,3.0104,0;2.6054,3.4976,0;4.3243,-4.5075,0;2.5952,-2.505,0;0,-.5,0;1.2092,-4.3031,0;-1.3001,.2469,0;.4529,-5.5978,0;3.4581,-5.6088,0;2.1662,.2456,0;1.298,-1.2531,0;1.4863,2.4339,0;1.9837,1.5664,0;3.3919,-4.1222,0;2.5266,-3.6209,0;3.7111,-2.5736,0;-2.1673,1.7489,0;.4479,-7.3321,0;2.7043,-7.7806,0;-.433,3.2604,0;3.0392,3.7463,0;4.757,-4.7581,0;

Duplicates ChEBI177612

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177612.sdf

Formula	C₂₀H₁₈O₁₀
MW	418.36
InChIKey	KFCMFABBVSIHTB-XRXRYMQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.58
logP	1.3884
PSA	181.82
MR	102.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.7371
PM7_Total_Energy_ev	-5652.56218
PM7_Electronic_Energy_ev	-42346.08013
PM7_Dipole_Debye	2.93372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	413.62
PM7_COSMO_Volue_cubic_ang	466.01
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.9789462303281686
OPENEYE_Name	(2~{R})-2-[(~{E})-3-[2-(carboxymethyl)-3,4-dihydroxy-phenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
SMILES	c1cc(c(c(c1C=CC(=O)OC(C(=O)O)Cc2ccc(c(c2)O)O)CC(=O)O)O)O
Canonical_SMILES	O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1CC(=O)O)O)O
InChI	1/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/f/h24,28H
InChI_3D	1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+/t16-/m1/s1
AuxInfo	1/1/N:2,1,13,4,3,14,5,19,18,7,6,8,10,9,11,20,16,15,12,17,25,24,26,22,28,21,27,23,29,30/E:(24,25)(28,29)/F:2,1,13,4,3,14,5,19,18,7,6,8,10,9,11,20,16,15,12,17,25,24,26,28,22,21,27,29,23,30/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s3;s4;s5d10;s8d9;s6;w13;s14;;;s8s16;s7;s17s19;d15;d16;d17;s9;s10;s11;s12;s16;s17;s15s20;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:;1.458,-4.7369,0;-.8675,.4975,0;.9529,-5.6,0;2.9581,-5.6088,0;.8675,.4975,0;2.458,-4.7369,0;.8675,1.5027,0;-.8675,1.5027,0;1.453,-6.472,0;2.4581,-6.4808,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.6025,2.4976,0;4.3258,-3.5075,0;1.735,2.0001,0;2.9592,-3.8716,0;3.4605,-3.0063,0;3.4634,-1.0063,0;3.467,1.995,0;5.1925,-3.0088,0;-1.735,2.0001,0;.9479,-7.3351,0;2.9556,-7.3483,0;0,3.0104,0;2.6054,3.4976,0;4.3243,-4.5075,0;2.5952,-2.505,0;0,-.5,0;1.2092,-4.3031,0;-1.3001,.2469,0;.4529,-5.5978,0;3.4581,-5.6088,0;2.1662,.2456,0;1.298,-1.2531,0;1.4863,2.4339,0;1.9837,1.5664,0;3.3919,-4.1222,0;2.5266,-3.6209,0;3.7111,-2.5736,0;-2.1673,1.7489,0;.4479,-7.3321,0;2.7043,-7.7806,0;-.433,3.2604,0;3.0392,3.7463,0;4.757,-4.7581,0;
Duplicates	ChEBI177612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177612.sdf