CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184664 (99361)

Formula C₂₁H₁₄O₁₃

MW 474.33

InChIKey QUXNYZHQBWMPNX-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.14

logP 1.7624

PSA 231.51

MR 110.363

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.18238

PM7_Total_Energy_ev -6606.1308

PM7_Electronic_Energy_ev -50003.39016

PM7_Dipole_Debye 2.33048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 437.47

PM7_COSMO_Volue_cubic_ang 483.73

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -5.388

PM7_Electronigativity_ev 5.388

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 3.551571323709322

OPENEYE_Name 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-4,5-dihydroxy-benzoic acid

SMILES c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)Oc3cc(cc(c3O)O)C(=O)O

Canonical_SMILES O=C(c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O

InChI 1/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)/f/h29H

InChI_3D 1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)

AuxInfo 1/1/N:3,1,2,4,5,6,8,7,9,10,11,12,13,14,15,16,17,18,19,20,21,25,26,27,28,29,30,31,22,32,23,24,34,33/E:(2,3)(10,11)(22,23)(29,30)/F:3,1,2,4,5,6,8,7,9,10,11,12,13,14,15,16,17,18,19,20,21,25,26,27,28,29,30,31,32,22,23,24,34,33/E:(2,3)(10,11)(22,23)/rA:48nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s5;d4s6;s1;d2;s3;s4;d5;d6;d10s11;d12s14;d13s15;s8;s7;s9;d19;d20;d21;s10;s11;s12;s13;s16;s17;s18;s19;s15s20;s14s21;s1;s2;s3;s4;s5;s6;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;6.0815,-5.4821,0;.875,-4.5051,0;5.2052,-3.9847,0;1.738,-3,0;;6.0727,-4.4821,0;1.7381,-4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;5.214,-5.9898,0;.003,-4.0051,0;4.3376,-4.4924,0;.866,-2.5,0;0,2.0104,0;4.3376,-5.4975,0;-.0059,-3,0;6.9358,-3.977,0;0,-1,0;2.6056,-4.4975,0;7.8047,-4.4719,0;-.866,-1.5,0;2.6085,-5.4975,0;-1.735,2.0001,0;1.735,2.0001,0;5.2228,-6.9898,0;-.8601,-4.5102,0;0,3.0104,0;3.4746,-6.0026,0;-.8734,-2.5026,0;6.9299,-2.977,0;.866,-1.5,0;3.4701,-3.9949,0;-1.3001,.2469,0;1.3001,.2469,0;6.5164,-5.7289,0;.8772,-5.0051,0;5.2029,-3.4847,0;2.1707,-2.7494,0;-2.1673,1.7489,0;1.7365,2.5001,0;5.658,-7.2359,0;-.8571,-5.0102,0;-.433,3.2604,0;3.4775,-6.5026,0;-1.3057,-2.7538,0;7.3614,-2.7244,0;

Duplicates ChEBI184664

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184664.sdf

Formula	C₂₁H₁₄O₁₃
MW	474.33
InChIKey	QUXNYZHQBWMPNX-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.14
logP	1.7624
PSA	231.51
MR	110.363
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.18238
PM7_Total_Energy_ev	-6606.1308
PM7_Electronic_Energy_ev	-50003.39016
PM7_Dipole_Debye	2.33048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	437.47
PM7_COSMO_Volue_cubic_ang	483.73
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-5.388
PM7_Electronigativity_ev	5.388
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	3.551571323709322
OPENEYE_Name	3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-4,5-dihydroxy-benzoic acid
SMILES	c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)Oc3cc(cc(c3O)O)C(=O)O
Canonical_SMILES	O=C(c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O
InChI	1/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)/f/h29H
InChI_3D	1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)
AuxInfo	1/1/N:3,1,2,4,5,6,8,7,9,10,11,12,13,14,15,16,17,18,19,20,21,25,26,27,28,29,30,31,22,32,23,24,34,33/E:(2,3)(10,11)(22,23)(29,30)/F:3,1,2,4,5,6,8,7,9,10,11,12,13,14,15,16,17,18,19,20,21,25,26,27,28,29,30,31,32,22,23,24,34,33/E:(2,3)(10,11)(22,23)/rA:48nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s5;d4s6;s1;d2;s3;s4;d5;d6;d10s11;d12s14;d13s15;s8;s7;s9;d19;d20;d21;s10;s11;s12;s13;s16;s17;s18;s19;s15s20;s14s21;s1;s2;s3;s4;s5;s6;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;6.0815,-5.4821,0;.875,-4.5051,0;5.2052,-3.9847,0;1.738,-3,0;;6.0727,-4.4821,0;1.7381,-4.0001,0;-.8675,1.5027,0;.8675,1.5027,0;5.214,-5.9898,0;.003,-4.0051,0;4.3376,-4.4924,0;.866,-2.5,0;0,2.0104,0;4.3376,-5.4975,0;-.0059,-3,0;6.9358,-3.977,0;0,-1,0;2.6056,-4.4975,0;7.8047,-4.4719,0;-.866,-1.5,0;2.6085,-5.4975,0;-1.735,2.0001,0;1.735,2.0001,0;5.2228,-6.9898,0;-.8601,-4.5102,0;0,3.0104,0;3.4746,-6.0026,0;-.8734,-2.5026,0;6.9299,-2.977,0;.866,-1.5,0;3.4701,-3.9949,0;-1.3001,.2469,0;1.3001,.2469,0;6.5164,-5.7289,0;.8772,-5.0051,0;5.2029,-3.4847,0;2.1707,-2.7494,0;-2.1673,1.7489,0;1.7365,2.5001,0;5.658,-7.2359,0;-.8571,-5.0102,0;-.433,3.2604,0;3.4775,-6.5026,0;-1.3057,-2.7538,0;7.3614,-2.7244,0;
Duplicates	ChEBI184664
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184664.sdf