CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179355_t1 (95354)

Formula C₂₂H₂₆O₉

MW 434.44

InChIKey WSVUQMGOFNEWGI-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.5286

PSA 101.91

MR 113.264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.65007

PM7_Total_Energy_ev -5707.45418

PM7_Electronic_Energy_ev -47981.23926

PM7_Dipole_Debye 2.58386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 433.67

PM7_COSMO_Volue_cubic_ang 504.78

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 2.7218204804045514

OPENEYE_Name (~{Z})-3-hydroxy-3-(2,3,4,5-tetramethoxyphenyl)-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

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

Canonical_SMILES COc1cc(OC)c(cc1C(=O)/C=C(/c1cc(OC)c(c(c1OC)OC)OC)O)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/h8-11,24H,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/h8-11,24H,1-7H3/b15-10-

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;;;;;;;;s13w14;d13;s14;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;s24;/rC:-.8675,.4975,0;-2.383,-4.375,0;.8675,1.5027,0;;-2.3816,-3.375,0;-.8675,1.5027,0;-3.2469,-4.8788,0;.8675,.4975,0;0,2.0104,0;-3.2528,-2.8737,0;-4.1181,-4.3775,0;-4.1255,-3.3724,0;0,-1,0;-.866,-2.5,0;-2.3886,3.3732,0;-4.1086,-6.3813,0;2.5995,.495,0;.866,3.5104,0;-2.3834,-.625,0;-5.8502,-4.3851,0;-4.9937,-1.8736,0;-.866,-1.5,0;.866,-1.5,0;0,-3,0;-2.3856,2.3732,0;-3.244,-5.8788,0;1.7328,-.0038,0;0,3.0104,0;-3.2502,-1.1237,0;-4.982,-4.8813,0;-4.9923,-2.8736,0;-1.3001,.2469,0;-1.9496,-4.6244,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-4.3598,-5.949,0;-3.8573,-6.8136,0;-4.5408,-6.6326,0;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;-2.1341,-1.0584,0;-2.6328,-.1916,0;-1.95,-.3756,0;-5.6021,-3.951,0;-6.0983,-4.8192,0;-6.2843,-4.137,0;-4.4937,-1.8729,0;-5.4937,-1.8743,0;-4.9945,-1.3736,0;-1.299,-1.25,0;0,-3.5,0;

Duplicates ChEBI179355_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t1.sdf

Formula	C₂₂H₂₆O₉
MW	434.44
InChIKey	WSVUQMGOFNEWGI-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.5286
PSA	101.91
MR	113.264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.65007
PM7_Total_Energy_ev	-5707.45418
PM7_Electronic_Energy_ev	-47981.23926
PM7_Dipole_Debye	2.58386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	433.67
PM7_COSMO_Volue_cubic_ang	504.78
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	2.7218204804045514
OPENEYE_Name	(~{Z})-3-hydroxy-3-(2,3,4,5-tetramethoxyphenyl)-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1c(c(cc(c1OC)OC)OC)C(=O)C=C(c2cc(c(c(c2OC)OC)OC)OC)O
Canonical_SMILES	COc1cc(OC)c(cc1C(=O)/C=C(/c1cc(OC)c(c(c1OC)OC)OC)O)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/h8-11,24H,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/h8-11,24H,1-7H3/b15-10-
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;;;;;;;;s13w14;d13;s14;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;s24;/rC:-.8675,.4975,0;-2.383,-4.375,0;.8675,1.5027,0;;-2.3816,-3.375,0;-.8675,1.5027,0;-3.2469,-4.8788,0;.8675,.4975,0;0,2.0104,0;-3.2528,-2.8737,0;-4.1181,-4.3775,0;-4.1255,-3.3724,0;0,-1,0;-.866,-2.5,0;-2.3886,3.3732,0;-4.1086,-6.3813,0;2.5995,.495,0;.866,3.5104,0;-2.3834,-.625,0;-5.8502,-4.3851,0;-4.9937,-1.8736,0;-.866,-1.5,0;.866,-1.5,0;0,-3,0;-2.3856,2.3732,0;-3.244,-5.8788,0;1.7328,-.0038,0;0,3.0104,0;-3.2502,-1.1237,0;-4.982,-4.8813,0;-4.9923,-2.8736,0;-1.3001,.2469,0;-1.9496,-4.6244,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-4.3598,-5.949,0;-3.8573,-6.8136,0;-4.5408,-6.6326,0;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;-2.1341,-1.0584,0;-2.6328,-.1916,0;-1.95,-.3756,0;-5.6021,-3.951,0;-6.0983,-4.8192,0;-6.2843,-4.137,0;-4.4937,-1.8729,0;-5.4937,-1.8743,0;-4.9945,-1.3736,0;-1.299,-1.25,0;0,-3.5,0;
Duplicates	ChEBI179355_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179355_t1.sdf