CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180379 (96233)

Formula C₂₃H₂₀O₁₀

MW 456.41

InChIKey TWPMHNZGBZPKDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.2531

PSA 127.57

MR 115.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.99861

PM7_Total_Energy_ev -6046.29705

PM7_Electronic_Energy_ev -51114.80138

PM7_Dipole_Debye 3.12449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 437.45

PM7_COSMO_Volue_cubic_ang 509.49

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 3.1645873719107898

OPENEYE_Name [3,7-diacetoxy-8-methoxy-2-(4-methoxyphenyl)-4-oxo-chromen-5-yl] acetate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3OC(=O)C)OC(=O)C)OC)OC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(OC)c(OC(=O)C)cc(c2c(=O)c1OC(=O)C)OC(=O)C

InChI 1/C23H20O10/c1-11(24)30-16-10-17(31-12(2)25)21(29-5)22-18(16)19(27)23(32-13(3)26)20(33-22)14-6-8-15(28-4)9-7-14/h6-10H,1-5H3

InChI_3D 1S/C23H20O10/c1-11(24)30-16-10-17(31-12(2)25)21(29-5)22-18(16)19(27)23(32-13(3)26)20(33-22)14-6-8-15(28-4)9-7-14/h6-10H,1-5H3

AuxInfo 1/0/N:19,20,21,22,23,1,2,3,4,5,16,17,18,6,9,10,11,7,14,13,12,8,15,25,26,27,24,31,32,29,30,33,28/E:(6,7)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;;s16;s17;s18;;;d14;d16;d17;d18;s8s13;s10s16;s11s17;s9s22;s12s23;s15s18;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;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;.0012,-1.9973,0;-1.732,1.0005,0;4.3381,-1.5059,0;.0007,-2.9973,0;-2.5996,1.4979,0;5.2028,-2.0082,0;7.82,2.4985,0;.0014,3.0135,0;2.5998,-1.5032,0;-.8646,-1.4969,0;-1.729,.0005,0;3.4708,-2.0036,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.9552,3.0005,0;.8676,2.5138,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;-2.8483,1.0642,0;-2.3509,1.9317,0;-3.0333,1.7466,0;4.9516,-2.4406,0;5.454,-1.5759,0;5.6351,-2.2594,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;

Duplicates ChEBI180379

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180379.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180379.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180379.sdf

Formula	C₂₃H₂₀O₁₀
MW	456.41
InChIKey	TWPMHNZGBZPKDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.2531
PSA	127.57
MR	115.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.99861
PM7_Total_Energy_ev	-6046.29705
PM7_Electronic_Energy_ev	-51114.80138
PM7_Dipole_Debye	3.12449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	437.45
PM7_COSMO_Volue_cubic_ang	509.49
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	3.1645873719107898
OPENEYE_Name	[3,7-diacetoxy-8-methoxy-2-(4-methoxyphenyl)-4-oxo-chromen-5-yl] acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3OC(=O)C)OC(=O)C)OC)OC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(OC)c(OC(=O)C)cc(c2c(=O)c1OC(=O)C)OC(=O)C
InChI	1/C23H20O10/c1-11(24)30-16-10-17(31-12(2)25)21(29-5)22-18(16)19(27)23(32-13(3)26)20(33-22)14-6-8-15(28-4)9-7-14/h6-10H,1-5H3
InChI_3D	1S/C23H20O10/c1-11(24)30-16-10-17(31-12(2)25)21(29-5)22-18(16)19(27)23(32-13(3)26)20(33-22)14-6-8-15(28-4)9-7-14/h6-10H,1-5H3
AuxInfo	1/0/N:19,20,21,22,23,1,2,3,4,5,16,17,18,6,9,10,11,7,14,13,12,8,15,25,26,27,24,31,32,29,30,33,28/E:(6,7)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;;;s16;s17;s18;;;d14;d16;d17;d18;s8s13;s10s16;s11s17;s9s22;s12s23;s15s18;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;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;.0012,-1.9973,0;-1.732,1.0005,0;4.3381,-1.5059,0;.0007,-2.9973,0;-2.5996,1.4979,0;5.2028,-2.0082,0;7.82,2.4985,0;.0014,3.0135,0;2.5998,-1.5032,0;-.8646,-1.4969,0;-1.729,.0005,0;3.4708,-2.0036,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.9552,3.0005,0;.8676,2.5138,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;-2.8483,1.0642,0;-2.3509,1.9317,0;-3.0333,1.7466,0;4.9516,-2.4406,0;5.454,-1.5759,0;5.6351,-2.2594,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;
Duplicates	ChEBI180379
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180379.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180379.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180379.sdf