CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178242 (94377)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey WNCWVGUJEUECML-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 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.1027

PSA 109.36

MR 110.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.56783

PM7_Total_Energy_ev -5064.66996

PM7_Electronic_Energy_ev -41245.58065

PM7_Dipole_Debye 4.14169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 401.34

PM7_COSMO_Volue_cubic_ang 459.78

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.9553341139003373

OPENEYE_Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-dimethoxy-6-(3-methylbut-2-enyl)chromen-4-one

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

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c(c(c2OC)O)CC=C(C)C)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:18,19,20,21,16,1,2,3,4,22,17,5,9,7,6,10,11,14,13,8,12,15,25,26,27,23,28,29,24/E:(1,2)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6;s3d4;s6d7;s7;s8d11;s5;s6;d13s14;;d16;s17;s17;;;s7s16;d14;s8s13;s9;s10;s11;s12s20;s15s21;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;.0014,3.0135,0;4.3381,-1.5059,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-1.7299,-1.5025,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI178242

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178242.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178242.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178242.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	WNCWVGUJEUECML-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	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.1027
PSA	109.36
MR	110.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.56783
PM7_Total_Energy_ev	-5064.66996
PM7_Electronic_Energy_ev	-41245.58065
PM7_Dipole_Debye	4.14169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	401.34
PM7_COSMO_Volue_cubic_ang	459.78
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.9553341139003373
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-dimethoxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)OC)OC)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2OC)O)CC=C(C)C)c1ccc(cc1)O
InChI	1/C22H22O7/c1-11(2)5-10-14-16(24)15-18(26)22(28-4)19(12-6-8-13(23)9-7-12)29-20(15)21(27-3)17(14)25/h5-9,23-25H,10H2,1-4H3
InChI_3D	1S/C22H22O7/c1-11(2)5-10-14-16(24)15-18(26)22(28-4)19(12-6-8-13(23)9-7-12)29-20(15)21(27-3)17(14)25/h5-9,23-25H,10H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,16,1,2,3,4,22,17,5,9,7,6,10,11,14,13,8,12,15,25,26,27,23,28,29,24/E:(1,2)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6;s3d4;s6d7;s7;s8d11;s5;s6;d13s14;;d16;s17;s17;;;s7s16;d14;s8s13;s9;s10;s11;s12s20;s15s21;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;.0014,3.0135,0;4.3381,-1.5059,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-1.7299,-1.5025,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI178242
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178242.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178242.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178242.sdf