CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178233 (94368)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey IDAXSSXPTYXRHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.2334

PSA 98.36

MR 110.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.37162

PM7_Total_Energy_ev -5064.22575

PM7_Electronic_Energy_ev -39186.57896

PM7_Dipole_Debye 6.62299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 416.64

PM7_COSMO_Volue_cubic_ang 455.19

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.9545036991368683

OPENEYE_Name 5,7-dihydroxy-3,6-dimethoxy-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)OCC=C(C)C

Canonical_SMILES COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)OCC=C(C)C)OC

InChI 1/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)20-22(27-4)19(25)17-16(29-20)11-15(23)21(26-3)18(17)24/h5-9,11,23-24H,10H2,1-4H3

InChI_3D 1S/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)20-22(27-4)19(25)17-16(29-20)11-15(23)21(26-3)18(17)24/h5-9,11,23-24H,10H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,16,22,5,17,6,9,10,8,7,11,14,13,12,15,25,26,23,27,29,28,24/E:(1,2)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;d16;s17;s17;;;s16;d14;s8s13;s10;s11;s12s20;s9s22;s15s21;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.6849,1.9964,0;9.5521,2.4944,0;10.4169,1.9924,0;9.5544,3.4944,0;-.8639,-1.5013,0;4.3381,-1.5059,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;8.6837,1.4964,0;10.1659,1.56,0;10.6679,2.4248,0;10.8494,1.7414,0;10.0544,3.4933,0;9.0544,3.4956,0;9.5556,3.9944,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.569,2.066,0;8.071,2.9309,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI178233

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178233.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178233.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178233.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	IDAXSSXPTYXRHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.2334
PSA	98.36
MR	110.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.37162
PM7_Total_Energy_ev	-5064.22575
PM7_Electronic_Energy_ev	-39186.57896
PM7_Dipole_Debye	6.62299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	416.64
PM7_COSMO_Volue_cubic_ang	455.19
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.9545036991368683
OPENEYE_Name	5,7-dihydroxy-3,6-dimethoxy-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)OCC=C(C)C
Canonical_SMILES	COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)OCC=C(C)C)OC
InChI	1/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)20-22(27-4)19(25)17-16(29-20)11-15(23)21(26-3)18(17)24/h5-9,11,23-24H,10H2,1-4H3
InChI_3D	1S/C22H22O7/c1-12(2)9-10-28-14-7-5-13(6-8-14)20-22(27-4)19(25)17-16(29-20)11-15(23)21(26-3)18(17)24/h5-9,11,23-24H,10H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,16,22,5,17,6,9,10,8,7,11,14,13,12,15,25,26,23,27,29,28,24/E:(1,2)(5,6)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;d16;s17;s17;;;s16;d14;s8s13;s10;s11;s12s20;s9s22;s15s21;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.6849,1.9964,0;9.5521,2.4944,0;10.4169,1.9924,0;9.5544,3.4944,0;-.8639,-1.5013,0;4.3381,-1.5059,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;8.6837,1.4964,0;10.1659,1.56,0;10.6679,2.4248,0;10.8494,1.7414,0;10.0544,3.4933,0;9.0544,3.4956,0;9.5556,3.9944,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.569,2.066,0;8.071,2.9309,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI178233
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178233.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178233.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178233.sdf