CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179355_t0 (95353)

Formula C₂₂H₂₆O₉

MW 434.44

InChIKey CHVACGOOXOYUAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.2025

PSA 98.75

MR 111.796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.30578

PM7_Total_Energy_ev -5707.47913

PM7_Electronic_Energy_ev -49673.82228

PM7_Dipole_Debye 3.19442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 420.95

PM7_COSMO_Volue_cubic_ang 512.56

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 2.591528849993345

OPENEYE_Name 1-(2,3,4,5-tetramethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)propane-1,3-dione

SMILES c1c(c(cc(c1OC)OC)OC)C(=O)CC(=O)c2cc(c(c(c2OC)OC)OC)OC

Canonical_SMILES COc1cc(OC)c(cc1C(=O)CC(=O)c1cc(OC)c(c(c1OC)OC)OC)OC

InChI 1/C22H26O9/c1-25-16-11-18(27-3)17(26-2)8-12(16)14(23)10-15(24)13-9-19(28-4)21(30-6)22(31-7)20(13)29-5/h8-9,11H,10H2,1-7H3

InChI_3D 1S/C22H26O9/c1-25-16-11-18(27-3)17(26-2)8-12(16)14(23)10-15(24)13-9-19(28-4)21(30-6)22(31-7)20(13)29-5/h8-9,11H,10H2,1-7H3

AuxInfo 1/0/N:17,15,18,16,19,20,21,1,2,22,3,4,5,13,14,8,6,9,7,10,11,12,23,24,27,25,28,26,29,30,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3s4;s3d6;s5;d7;d10s11;s4;s5;;;;;;;;s13s14;d13;d14;s6s15;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-.8675,.4975,0;.8667,-4.2513,0;.8675,1.5027,0;;1.7321,-3.75,0;-.8675,1.5027,0;.8624,-5.2513,0;.8675,.4975,0;0,2.0104,0;2.6018,-4.2539,0;1.7322,-5.7552,0;2.6063,-5.259,0;0,-1,0;1.7321,-2,0;-2.3886,3.3732,0;-.008,-6.7488,0;2.5995,.495,0;.866,3.5104,0;3.4656,-2.7526,0;2.5916,-7.259,0;4.3384,-5.2615,0;.866,-1.5,0;-.866,-1.5,0;2.5981,-1.5,0;-2.3856,2.3732,0;-.0051,-5.7488,0;1.7328,-.0038,0;0,3.0104,0;3.4671,-3.7526,0;1.7278,-6.7551,0;3.4716,-5.7603,0;-1.3001,.2469,0;.4341,-4.0006,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.492,-6.7502,0;-.508,-6.7473,0;-.0095,-7.2488,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.9656,-2.7533,0;3.9656,-2.7518,0;3.4649,-2.2526,0;2.8435,-6.827,0;2.3397,-7.6909,0;3.0235,-7.5109,0;4.089,-4.8281,0;4.5877,-5.6949,0;4.7717,-5.0121,0;1.116,-1.067,0;.616,-1.933,0;

Duplicates ChEBI179355_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t0.sdf

Formula	C₂₂H₂₆O₉
MW	434.44
InChIKey	CHVACGOOXOYUAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.2025
PSA	98.75
MR	111.796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.30578
PM7_Total_Energy_ev	-5707.47913
PM7_Electronic_Energy_ev	-49673.82228
PM7_Dipole_Debye	3.19442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	420.95
PM7_COSMO_Volue_cubic_ang	512.56
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	2.591528849993345
OPENEYE_Name	1-(2,3,4,5-tetramethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)propane-1,3-dione
SMILES	c1c(c(cc(c1OC)OC)OC)C(=O)CC(=O)c2cc(c(c(c2OC)OC)OC)OC
Canonical_SMILES	COc1cc(OC)c(cc1C(=O)CC(=O)c1cc(OC)c(c(c1OC)OC)OC)OC
InChI	1/C22H26O9/c1-25-16-11-18(27-3)17(26-2)8-12(16)14(23)10-15(24)13-9-19(28-4)21(30-6)22(31-7)20(13)29-5/h8-9,11H,10H2,1-7H3
InChI_3D	1S/C22H26O9/c1-25-16-11-18(27-3)17(26-2)8-12(16)14(23)10-15(24)13-9-19(28-4)21(30-6)22(31-7)20(13)29-5/h8-9,11H,10H2,1-7H3
AuxInfo	1/0/N:17,15,18,16,19,20,21,1,2,22,3,4,5,13,14,8,6,9,7,10,11,12,23,24,27,25,28,26,29,30,31/rA:57nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3s4;s3d6;s5;d7;d10s11;s4;s5;;;;;;;;s13s14;d13;d14;s6s15;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-.8675,.4975,0;.8667,-4.2513,0;.8675,1.5027,0;;1.7321,-3.75,0;-.8675,1.5027,0;.8624,-5.2513,0;.8675,.4975,0;0,2.0104,0;2.6018,-4.2539,0;1.7322,-5.7552,0;2.6063,-5.259,0;0,-1,0;1.7321,-2,0;-2.3886,3.3732,0;-.008,-6.7488,0;2.5995,.495,0;.866,3.5104,0;3.4656,-2.7526,0;2.5916,-7.259,0;4.3384,-5.2615,0;.866,-1.5,0;-.866,-1.5,0;2.5981,-1.5,0;-2.3856,2.3732,0;-.0051,-5.7488,0;1.7328,-.0038,0;0,3.0104,0;3.4671,-3.7526,0;1.7278,-6.7551,0;3.4716,-5.7603,0;-1.3001,.2469,0;.4341,-4.0006,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.492,-6.7502,0;-.508,-6.7473,0;-.0095,-7.2488,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.9656,-2.7533,0;3.9656,-2.7518,0;3.4649,-2.2526,0;2.8435,-6.827,0;2.3397,-7.6909,0;3.0235,-7.5109,0;4.089,-4.8281,0;4.5877,-5.6949,0;4.7717,-5.0121,0;1.116,-1.067,0;.616,-1.933,0;
Duplicates	ChEBI179355_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t0.sdf