CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185658 (100258)

Formula C₂₄H₂₀O₇

MW 420.42

InChIKey YZMKUGIAIUCXMP-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 4.4144

PSA 88.11

MR 116.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.4181

PM7_Total_Energy_ev -5281.86135

PM7_Electronic_Energy_ev -43804.4672

PM7_Dipole_Debye 3.56136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 411.97

PM7_COSMO_Volue_cubic_ang 477.64

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.996835723076923

OPENEYE_Name 5,7-dimethoxy-6-(5-methoxy-6-methyl-4-oxo-pyran-3-yl)-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3OC)c4coc(c(c4=O)OC)C)OC

Canonical_SMILES COc1cc2oc(cc(=O)c2c(c1c1coc(c(c1=O)OC)C)OC)c1ccccc1

InChI 1/C24H20O7/c1-13-23(28-3)22(26)15(12-30-13)20-18(27-2)11-19-21(24(20)29-4)16(25)10-17(31-19)14-8-6-5-7-9-14/h5-12H,1-4H3

InChI_3D 1S/C24H20O7/c1-13-23(28-3)22(26)15(12-30-13)20-18(27-2)11-19-21(24(20)29-4)16(25)10-17(31-19)14-8-6-5-7-9-14/h5-12H,1-4H3

AuxInfo 1/0/N:21,22,24,23,1,2,3,4,5,13,6,14,19,7,15,17,16,11,10,9,8,20,18,12,25,26,29,31,30,28,27/E:(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;;s9d14;s7d13;s8s13;;d18;s15s18;s19;;;;d17;d20;s10s16;s14s19;s11s22;s12s23;s18s24;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;-1.7373,-.0012,0;-.8653,-.5013,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7284,-2.0063,0;-2.6004,-1.5062,0;-.8653,-1.5013,0;-3.4635,-2.0113,0;-.8705,2.5031,0;1.7329,-2.7483,0;-.8559,-3.5025,0;2.5998,-1.5032,0;.0022,-1.9988,0;2.6052,1.5109,0;-2.6093,-.5011,0;-.8675,1.5031,0;.8671,-2.2478,0;-1.7241,-3.0063,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7373,.4988,0;-3.716,-1.5797,0;-3.211,-2.4428,0;-3.8951,-2.2638,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-.6078,-3.0684,0;-1.104,-3.9366,0;-.4218,-3.7506,0;

Duplicates ChEBI185658

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185658.sdf

Formula	C₂₄H₂₀O₇
MW	420.42
InChIKey	YZMKUGIAIUCXMP-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	4.4144
PSA	88.11
MR	116.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.4181
PM7_Total_Energy_ev	-5281.86135
PM7_Electronic_Energy_ev	-43804.4672
PM7_Dipole_Debye	3.56136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	411.97
PM7_COSMO_Volue_cubic_ang	477.64
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.996835723076923
OPENEYE_Name	5,7-dimethoxy-6-(5-methoxy-6-methyl-4-oxo-pyran-3-yl)-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3OC)c4coc(c(c4=O)OC)C)OC
Canonical_SMILES	COc1cc2oc(cc(=O)c2c(c1c1coc(c(c1=O)OC)C)OC)c1ccccc1
InChI	1/C24H20O7/c1-13-23(28-3)22(26)15(12-30-13)20-18(27-2)11-19-21(24(20)29-4)16(25)10-17(31-19)14-8-6-5-7-9-14/h5-12H,1-4H3
InChI_3D	1S/C24H20O7/c1-13-23(28-3)22(26)15(12-30-13)20-18(27-2)11-19-21(24(20)29-4)16(25)10-17(31-19)14-8-6-5-7-9-14/h5-12H,1-4H3
AuxInfo	1/0/N:21,22,24,23,1,2,3,4,5,13,6,14,19,7,15,17,16,11,10,9,8,20,18,12,25,26,29,31,30,28,27/E:(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;;s9d14;s7d13;s8s13;;d18;s15s18;s19;;;;d17;d20;s10s16;s14s19;s11s22;s12s23;s18s24;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;-1.7373,-.0012,0;-.8653,-.5013,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7284,-2.0063,0;-2.6004,-1.5062,0;-.8653,-1.5013,0;-3.4635,-2.0113,0;-.8705,2.5031,0;1.7329,-2.7483,0;-.8559,-3.5025,0;2.5998,-1.5032,0;.0022,-1.9988,0;2.6052,1.5109,0;-2.6093,-.5011,0;-.8675,1.5031,0;.8671,-2.2478,0;-1.7241,-3.0063,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7373,.4988,0;-3.716,-1.5797,0;-3.211,-2.4428,0;-3.8951,-2.2638,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-.6078,-3.0684,0;-1.104,-3.9366,0;-.4218,-3.7506,0;
Duplicates	ChEBI185658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185658.sdf