CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178245 (94380)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey VAKBZJXPGKSDQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.8827

PSA 102.29

MR 108.725

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.9415

PM7_Total_Energy_ev -5064.19341

PM7_Electronic_Energy_ev -41518.30703

PM7_Dipole_Debye 6.12103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 400.49

PM7_COSMO_Volue_cubic_ang 480.36

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 3.200048449612403

OPENEYE_Name [2,4-dihydroxy-3,6-dimethoxy-5-[(~{E})-3-phenylprop-2-enoyl]phenyl] (~{Z})-2-methylbut-2-enoate

SMILES c1ccc(cc1)C=CC(=O)c2c(c(c(c(c2OC)OC(=O)C(=CC)C)O)OC)O

Canonical_SMILES C/C=C(C(=O)Oc1c(OC)c(C(=O)/C=C/c2ccccc2)c(c(c1O)OC)O)/C

InChI 1/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3

InChI_3D 1S/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3/b12-11+,13-5-

AuxInfo 1/0/N:19,20,21,22,15,1,2,3,4,5,13,14,17,6,16,7,8,10,9,12,11,18,23,25,26,24,28,29,27/E:(7,8)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;d9s10;s8d10;s6;w13;;s7s14;w15;s17;s15;s17;;;d16;d18;s8;s10;s11s18;s9s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.732,5.0104,0;1.7335,6.0156,0;2.5988,4.5116,0;3.4685,6.0131,0;3.467,5.0079,0;2.6017,6.522,0;0,3.0104,0;.866,3.5104,0;6.0608,3.5004,0;.866,4.5104,0;6.0637,4.5003,0;5.1991,5.0029,0;5.1933,3.0029,0;6.9311,4.9978,0;3.4616,2.2604,0;1.7379,8.0233,0;0,5.0104,0;5.202,6.0029,0;.8667,6.5143,0;4.3367,6.5093,0;4.3316,4.5054,0;2.5963,2.7616,0;2.6032,7.522,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;1.299,3.2604,0;6.493,3.2491,0;4.9445,3.4366,0;5.442,2.5691,0;4.7596,2.7541,0;6.6824,5.4316,0;7.1799,4.5641,0;7.3649,5.2466,0;3.7122,2.693,0;3.211,1.8277,0;3.8942,2.0098,0;1.4873,7.5906,0;1.9885,8.4559,0;1.3052,8.2739,0;.4341,6.2637,0;4.3389,7.0093,0;

Duplicates ChEBI178245

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178245.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	VAKBZJXPGKSDQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.8827
PSA	102.29
MR	108.725
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.9415
PM7_Total_Energy_ev	-5064.19341
PM7_Electronic_Energy_ev	-41518.30703
PM7_Dipole_Debye	6.12103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	400.49
PM7_COSMO_Volue_cubic_ang	480.36
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	3.200048449612403
OPENEYE_Name	[2,4-dihydroxy-3,6-dimethoxy-5-[(~{E})-3-phenylprop-2-enoyl]phenyl] (~{Z})-2-methylbut-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)c2c(c(c(c(c2OC)OC(=O)C(=CC)C)O)OC)O
Canonical_SMILES	C/C=C(C(=O)Oc1c(OC)c(C(=O)/C=C/c2ccccc2)c(c(c1O)OC)O)/C
InChI	1/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3
InChI_3D	1S/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3/b12-11+,13-5-
AuxInfo	1/0/N:19,20,21,22,15,1,2,3,4,5,13,14,17,6,16,7,8,10,9,12,11,18,23,25,26,24,28,29,27/E:(7,8)(9,10)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;d9s10;s8d10;s6;w13;;s7s14;w15;s17;s15;s17;;;d16;d18;s8;s10;s11s18;s9s21;s12s22;s1;s2;s3;s4;s5;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.732,5.0104,0;1.7335,6.0156,0;2.5988,4.5116,0;3.4685,6.0131,0;3.467,5.0079,0;2.6017,6.522,0;0,3.0104,0;.866,3.5104,0;6.0608,3.5004,0;.866,4.5104,0;6.0637,4.5003,0;5.1991,5.0029,0;5.1933,3.0029,0;6.9311,4.9978,0;3.4616,2.2604,0;1.7379,8.0233,0;0,5.0104,0;5.202,6.0029,0;.8667,6.5143,0;4.3367,6.5093,0;4.3316,4.5054,0;2.5963,2.7616,0;2.6032,7.522,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;1.299,3.2604,0;6.493,3.2491,0;4.9445,3.4366,0;5.442,2.5691,0;4.7596,2.7541,0;6.6824,5.4316,0;7.1799,4.5641,0;7.3649,5.2466,0;3.7122,2.693,0;3.211,1.8277,0;3.8942,2.0098,0;1.4873,7.5906,0;1.9885,8.4559,0;1.3052,8.2739,0;.4341,6.2637,0;4.3389,7.0093,0;
Duplicates	ChEBI178245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178245.sdf