CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193248_s0 (106614)

Formula C₂₃H₂₀O₈

MW 424.41

InChIKey CETQVGNRBKIDHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.0338

PSA 126.43

MR 112.006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.4206

PM7_Total_Energy_ev -5456.12391

PM7_Electronic_Energy_ev -44852.06395

PM7_Dipole_Debye 3.55019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 408.59

PM7_COSMO_Volue_cubic_ang 477.65

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.1576584882280048

OPENEYE_Name [1-[(8~{S},9~{S})-9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]-1-methyl-ethyl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C=Cc4ccc(c(c4)O)O)O

Canonical_SMILES O=C(OC([C@H]1Oc2c([C@@H]1O)c1oc(=O)ccc1cc2)(C)C)/C=C/c1ccc(c(c1)O)O

InChI 1/C23H20O8/c1-23(2,31-18(27)9-4-12-3-7-14(24)15(25)11-12)22-20(28)19-16(29-22)8-5-13-6-10-17(26)30-21(13)19/h3-11,20,22,24-25,28H,1-2H3

InChI_3D 1S/C23H20O8/c1-23(2,31-18(27)9-4-12-3-7-14(24)15(25)11-12)22-20(28)19-16(29-22)8-5-13-6-10-17(26)30-21(13)19/h3-11,20,22,24-25,28H,1-2H3/b9-4+/t20-,22-/m0/s1

AuxInfo 1/0/N:21,22,2,16,1,13,4,3,17,14,5,7,6,11,12,9,15,18,8,19,10,20,23,28,29,24,25,30,27,26,31/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;;s3d8;d6s8;s4;s5d11;s6;d13;s14;s7;w16;s17;s8;s19;;;s20s21s22;d15;d18;s10s15;s9s20;s11;s12;s19;s18s23;s1;s2;s3;s4;s5;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s28;s29;s30;/rC:2.6038,-.4989,0;6.5789,8.2153,0;3.4748,.0022,0;6.2771,9.1687,0;4.9262,7.687,0;1.7371,0,0;5.9084,7.4734,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;5.2949,9.3824,0;4.6144,8.6426,0;.8679,-.4978,0;;0,1.0056,0;6.2143,6.5213,0;5.5428,5.7803,0;5.8487,4.8283,0;2.814,2.4976,0;3.817,2.5999,0;5.789,2.1832,0;6.4352,3.4412,0;5.4831,3.1353,0;-.8675,1.5031,0;6.8262,4.6172,0;.8679,1.5134,0;4.224,1.6775,0;4.9931,10.3357,0;3.6372,8.8551,0;1.8198,2.6053,0;5.1772,4.0873,0;2.6037,-.9989,0;7.0675,8.1091,0;3.9079,-.2477,0;6.6139,9.5382,0;4.5909,7.316,0;.8677,-.9978,0;-.4327,-.2506,0;6.7031,6.4158,0;5.0541,5.8859,0;2.8156,2.9976,0;3.7146,3.0893,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;5.3305,10.7047,0;3.485,9.3313,0;1.6179,3.0628,0;

Duplicates ChEBI193248_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193248_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193248_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193248_s0.sdf

Formula	C₂₃H₂₀O₈
MW	424.41
InChIKey	CETQVGNRBKIDHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.0338
PSA	126.43
MR	112.006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.4206
PM7_Total_Energy_ev	-5456.12391
PM7_Electronic_Energy_ev	-44852.06395
PM7_Dipole_Debye	3.55019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	408.59
PM7_COSMO_Volue_cubic_ang	477.65
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.1576584882280048
OPENEYE_Name	[1-[(8~{S},9~{S})-9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]-1-methyl-ethyl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C=Cc4ccc(c(c4)O)O)O
Canonical_SMILES	O=C(OC([C@H]1Oc2c([C@@H]1O)c1oc(=O)ccc1cc2)(C)C)/C=C/c1ccc(c(c1)O)O
InChI	1/C23H20O8/c1-23(2,31-18(27)9-4-12-3-7-14(24)15(25)11-12)22-20(28)19-16(29-22)8-5-13-6-10-17(26)30-21(13)19/h3-11,20,22,24-25,28H,1-2H3
InChI_3D	1S/C23H20O8/c1-23(2,31-18(27)9-4-12-3-7-14(24)15(25)11-12)22-20(28)19-16(29-22)8-5-13-6-10-17(26)30-21(13)19/h3-11,20,22,24-25,28H,1-2H3/b9-4+/t20-,22-/m0/s1
AuxInfo	1/0/N:21,22,2,16,1,13,4,3,17,14,5,7,6,11,12,9,15,18,8,19,10,20,23,28,29,24,25,30,27,26,31/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;;s3d8;d6s8;s4;s5d11;s6;d13;s14;s7;w16;s17;s8;s19;;;s20s21s22;d15;d18;s10s15;s9s20;s11;s12;s19;s18s23;s1;s2;s3;s4;s5;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s28;s29;s30;/rC:2.6038,-.4989,0;6.5789,8.2153,0;3.4748,.0022,0;6.2771,9.1687,0;4.9262,7.687,0;1.7371,0,0;5.9084,7.4734,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;5.2949,9.3824,0;4.6144,8.6426,0;.8679,-.4978,0;;0,1.0056,0;6.2143,6.5213,0;5.5428,5.7803,0;5.8487,4.8283,0;2.814,2.4976,0;3.817,2.5999,0;5.789,2.1832,0;6.4352,3.4412,0;5.4831,3.1353,0;-.8675,1.5031,0;6.8262,4.6172,0;.8679,1.5134,0;4.224,1.6775,0;4.9931,10.3357,0;3.6372,8.8551,0;1.8198,2.6053,0;5.1772,4.0873,0;2.6037,-.9989,0;7.0675,8.1091,0;3.9079,-.2477,0;6.6139,9.5382,0;4.5909,7.316,0;.8677,-.9978,0;-.4327,-.2506,0;6.7031,6.4158,0;5.0541,5.8859,0;2.8156,2.9976,0;3.7146,3.0893,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;5.3305,10.7047,0;3.485,9.3313,0;1.6179,3.0628,0;
Duplicates	ChEBI193248_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193248_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193248_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193248_s0.sdf