CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180730 (96515)

Formula C₂₁H₁₄O₁₅

MW 506.33

InChIKey RUOFGJLCWJUJRS-KWUTYCTDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 15

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.2

logP 1.8853

PSA 282.97

MR 115.456

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -541.01897

PM7_Total_Energy_ev -7196.92644

PM7_Electronic_Energy_ev -60665.73425

PM7_Dipole_Debye 5.50345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 410.76

PM7_COSMO_Volue_cubic_ang 495.91

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 3.4839872189423438

OPENEYE_Name 2-[6-carboxy-4-(6-carboxy-2,3,4-trihydroxy-phenoxy)-2,3-dihydroxy-phenyl]-3,4,5-trihydroxy-benzoic acid

SMILES c1c(c(c(c(c1O)O)O)c2c(cc(c(c2O)O)Oc3c(cc(c(c3O)O)O)C(=O)O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(Oc2c(cc(c(c2O)O)O)C(=O)O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O)O)O

InChI 1/C21H14O15/c22-7-1-4(19(30)31)10(15(27)12(7)24)11-5(20(32)33)3-9(14(26)16(11)28)36-18-6(21(34)35)2-8(23)13(25)17(18)29/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)/f/h30,32,34H

InChI_3D 1S/C21H14O15/c22-7-1-4(19(30)31)10(15(27)12(7)24)11-5(20(32)33)3-9(14(26)16(11)28)36-18-6(21(34)35)2-8(23)13(25)17(18)29/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)

AuxInfo 1/1/N:1,3,2,6,7,8,9,10,11,4,5,15,16,17,12,13,18,14,19,20,21,25,26,29,30,31,27,28,32,22,33,23,34,24,35,36/E:(30,31)(32,33)(34,35)/F:1,3,2,6,7,8,9,10,11,4,5,15,16,17,12,13,18,14,19,20,21,25,26,29,30,31,27,28,32,33,22,34,23,35,24,36/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;;s4;d1s4;d2s5;d3;s1;s3;s2;d4;d5;s8;d9s12;d10;d11s13;d14s16;s6;s7;s8;d19;d20;d21;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s11s14;s1;s2;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;3.2449,-1.8848,0;6.4847,-4.7737,0;.8675,.4975,0;2.3818,-.3797,0;;2.3818,-1.3797,0;6.4905,-3.7736,0;-.8675,1.5027,0;5.6187,-5.2737,0;4.1169,-1.3847,0;.8675,1.5027,0;3.2538,.1204,0;5.6214,-3.2685,0;0,2.0104,0;4.7496,-4.7686,0;4.1257,-.3796,0;4.7466,-3.7634,0;0,-1.75,0;1.5143,-1.8772,0;7.3587,-3.2774,0;.866,-2.25,0;.6497,-1.3747,0;7.3631,-2.2774,0;-1.735,2.0001,0;5.6172,-6.2737,0;1.735,2.0001,0;3.2537,1.1204,0;0,3.0104,0;3.8836,-5.2686,0;4.9932,.1179,0;3.882,-3.2609,0;-.866,-2.25,0;1.5114,-2.8772,0;8.2225,-3.7812,0;5.6273,-2.2685,0;-1.3001,.2469,0;3.2427,-2.3848,0;6.917,-5.0249,0;-2.1673,1.7489,0;5.1838,-6.5231,0;1.7365,2.5001,0;3.6867,1.3704,0;-.433,3.2604,0;3.4506,-5.0186,0;5.4255,-.1334,0;3.4483,-3.5096,0;-.866,-2.75,0;1.0777,-3.126,0;8.6566,-3.5331,0;

Duplicates ChEBI180730

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180730.sdf

Formula	C₂₁H₁₄O₁₅
MW	506.33
InChIKey	RUOFGJLCWJUJRS-KWUTYCTDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	15
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.2
logP	1.8853
PSA	282.97
MR	115.456
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-541.01897
PM7_Total_Energy_ev	-7196.92644
PM7_Electronic_Energy_ev	-60665.73425
PM7_Dipole_Debye	5.50345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	410.76
PM7_COSMO_Volue_cubic_ang	495.91
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	3.4839872189423438
OPENEYE_Name	2-[6-carboxy-4-(6-carboxy-2,3,4-trihydroxy-phenoxy)-2,3-dihydroxy-phenyl]-3,4,5-trihydroxy-benzoic acid
SMILES	c1c(c(c(c(c1O)O)O)c2c(cc(c(c2O)O)Oc3c(cc(c(c3O)O)O)C(=O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(Oc2c(cc(c(c2O)O)O)C(=O)O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O)O)O
InChI	1/C21H14O15/c22-7-1-4(19(30)31)10(15(27)12(7)24)11-5(20(32)33)3-9(14(26)16(11)28)36-18-6(21(34)35)2-8(23)13(25)17(18)29/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)/f/h30,32,34H
InChI_3D	1S/C21H14O15/c22-7-1-4(19(30)31)10(15(27)12(7)24)11-5(20(32)33)3-9(14(26)16(11)28)36-18-6(21(34)35)2-8(23)13(25)17(18)29/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)
AuxInfo	1/1/N:1,3,2,6,7,8,9,10,11,4,5,15,16,17,12,13,18,14,19,20,21,25,26,29,30,31,27,28,32,22,33,23,34,24,35,36/E:(30,31)(32,33)(34,35)/F:1,3,2,6,7,8,9,10,11,4,5,15,16,17,12,13,18,14,19,20,21,25,26,29,30,31,27,28,32,33,22,34,23,35,24,36/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;;s4;d1s4;d2s5;d3;s1;s3;s2;d4;d5;s8;d9s12;d10;d11s13;d14s16;s6;s7;s8;d19;d20;d21;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s11s14;s1;s2;s3;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;3.2449,-1.8848,0;6.4847,-4.7737,0;.8675,.4975,0;2.3818,-.3797,0;;2.3818,-1.3797,0;6.4905,-3.7736,0;-.8675,1.5027,0;5.6187,-5.2737,0;4.1169,-1.3847,0;.8675,1.5027,0;3.2538,.1204,0;5.6214,-3.2685,0;0,2.0104,0;4.7496,-4.7686,0;4.1257,-.3796,0;4.7466,-3.7634,0;0,-1.75,0;1.5143,-1.8772,0;7.3587,-3.2774,0;.866,-2.25,0;.6497,-1.3747,0;7.3631,-2.2774,0;-1.735,2.0001,0;5.6172,-6.2737,0;1.735,2.0001,0;3.2537,1.1204,0;0,3.0104,0;3.8836,-5.2686,0;4.9932,.1179,0;3.882,-3.2609,0;-.866,-2.25,0;1.5114,-2.8772,0;8.2225,-3.7812,0;5.6273,-2.2685,0;-1.3001,.2469,0;3.2427,-2.3848,0;6.917,-5.0249,0;-2.1673,1.7489,0;5.1838,-6.5231,0;1.7365,2.5001,0;3.6867,1.3704,0;-.433,3.2604,0;3.4506,-5.0186,0;5.4255,-.1334,0;3.4483,-3.5096,0;-.866,-2.75,0;1.0777,-3.126,0;8.6566,-3.5331,0;
Duplicates	ChEBI180730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180730.sdf