CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7602 (3402)

Formula C₂₁H₂₂O₈

MW 402.4

InChIKey MRIAQLRQZPPODS-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.5116

PSA 85.59

MR 106.872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.18018

PM7_Total_Energy_ev -5235.08872

PM7_Electronic_Energy_ev -42453.44247

PM7_Dipole_Debye 3.54367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 398.64

PM7_COSMO_Volue_cubic_ang 464.77

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.908951608816823

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3OC)OC)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC

InChI 1/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

InChI_3D 1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

AuxInfo 1/0/N:16,17,18,20,19,21,1,2,3,13,4,15,7,14,8,5,9,6,11,10,12,22,24,25,26,28,27,29,23/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;;s4d13;s5s13;;;;;;;d15;s6s14;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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;.868,1.5138,0;;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;6.9532,-.0061,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;

Duplicates ChEBI7602

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7602.sdf

Formula	C₂₁H₂₂O₈
MW	402.4
InChIKey	MRIAQLRQZPPODS-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.5116
PSA	85.59
MR	106.872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.18018
PM7_Total_Energy_ev	-5235.08872
PM7_Electronic_Energy_ev	-42453.44247
PM7_Dipole_Debye	3.54367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	398.64
PM7_COSMO_Volue_cubic_ang	464.77
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.908951608816823
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3OC)OC)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC
InChI	1/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
InChI_3D	1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
AuxInfo	1/0/N:16,17,18,20,19,21,1,2,3,13,4,15,7,14,8,5,9,6,11,10,12,22,24,25,26,28,27,29,23/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;;s4d13;s5s13;;;;;;;d15;s6s14;s7s16;s8s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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;.868,1.5138,0;;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;6.9532,-.0061,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;6.4532,-.0057,0;7.4532,-.0065,0;6.9528,-.5061,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;
Duplicates	ChEBI7602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7602.sdf