CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179273 (95286)

Formula C₂₂H₂₂O₈

MW 414.41

InChIKey LTODEFQVMVALNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 3.8083

PSA 129.59

MR 112.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.46738

PM7_Total_Energy_ev -5359.8227

PM7_Electronic_Energy_ev -43374.55208

PM7_Dipole_Debye 2.81196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 407.2

PM7_COSMO_Volue_cubic_ang 468.16

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 3.2396819651577142

OPENEYE_Name 3,5,8-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)OC)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1oc2c(O)c(OC)c(c(c2c(=O)c1O)O)CC=C(C)C

InChI 1/C22H22O8/c1-10(2)5-7-12-16(24)15-17(25)18(26)20(30-22(15)19(27)21(12)29-4)11-6-8-13(23)14(9-11)28-3/h5-6,8-9,23-24,26-27H,7H2,1-4H3

InChI_3D 1S/C22H22O8/c1-10(2)5-7-12-16(24)15-17(25)18(26)20(30-22(15)19(27)21(12)29-4)11-6-8-13(23)14(9-11)28-3/h5-6,8-9,23-24,26-27H,7H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,16,1,22,2,3,17,4,6,8,9,5,10,14,15,12,13,11,7,25,26,23,28,27,29,30,24/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;d5;s2;s3d8;s5d6;s6;s7d11;s4;s5;d13s14;;d16;s17;s17;;;s6s16;d14;s7s13;s8;s10;s12;s15;s9s20;s11s21;s1;s2;s3;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.3796,-1.3784,0;-2.3781,-2.3784,0;-1.5114,-2.8772,0;-3.2434,-2.8797,0;6.9532,-.0061,0;-1.732,1.0005,0;-1.5143,-.8772,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;.8676,2.5138,0;4.3408,-.5059,0;6.9541,.9939,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-2.813,-1.1291,0;-1.262,-2.4438,0;-1.7608,-3.3106,0;-1.078,-3.1266,0;-2.9928,-3.3123,0;-3.4941,-2.447,0;-3.6761,-3.1303,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;6.9475,3.5016,0;1.3004,-1.748,0;.4345,2.7636,0;4.3394,-1.0059,0;

Duplicates ChEBI179273

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179273.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179273.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179273.sdf

Formula	C₂₂H₂₂O₈
MW	414.41
InChIKey	LTODEFQVMVALNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	3.8083
PSA	129.59
MR	112.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.46738
PM7_Total_Energy_ev	-5359.8227
PM7_Electronic_Energy_ev	-43374.55208
PM7_Dipole_Debye	2.81196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	407.2
PM7_COSMO_Volue_cubic_ang	468.16
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	3.2396819651577142
OPENEYE_Name	3,5,8-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)OC)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2c(O)c(OC)c(c(c2c(=O)c1O)O)CC=C(C)C
InChI	1/C22H22O8/c1-10(2)5-7-12-16(24)15-17(25)18(26)20(30-22(15)19(27)21(12)29-4)11-6-8-13(23)14(9-11)28-3/h5-6,8-9,23-24,26-27H,7H2,1-4H3
InChI_3D	1S/C22H22O8/c1-10(2)5-7-12-16(24)15-17(25)18(26)20(30-22(15)19(27)21(12)29-4)11-6-8-13(23)14(9-11)28-3/h5-6,8-9,23-24,26-27H,7H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,16,1,22,2,3,17,4,6,8,9,5,10,14,15,12,13,11,7,25,26,23,28,27,29,30,24/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;d5;s2;s3d8;s5d6;s6;s7d11;s4;s5;d13s14;;d16;s17;s17;;;s6s16;d14;s7s13;s8;s10;s12;s15;s9s20;s11s21;s1;s2;s3;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.3796,-1.3784,0;-2.3781,-2.3784,0;-1.5114,-2.8772,0;-3.2434,-2.8797,0;6.9532,-.0061,0;-1.732,1.0005,0;-1.5143,-.8772,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;.8676,2.5138,0;4.3408,-.5059,0;6.9541,.9939,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-2.813,-1.1291,0;-1.262,-2.4438,0;-1.7608,-3.3106,0;-1.078,-3.1266,0;-2.9928,-3.3123,0;-3.4941,-2.447,0;-3.6761,-3.1303,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;6.9475,3.5016,0;1.3004,-1.748,0;.4345,2.7636,0;4.3394,-1.0059,0;
Duplicates	ChEBI179273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179273.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179273.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179273.sdf