CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3690 (1442)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey QQBSPLCHDUCBNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.6948

PM7_Total_Energy_ev -4786.96595

PM7_Electronic_Energy_ev -34994.666

PM7_Dipole_Debye 5.19223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 353.25

PM7_COSMO_Volue_cubic_ang 386.17

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 3.023359473956314

OPENEYE_Name 5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chromen-4-one

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

Canonical_SMILES COc1cc(ccc1O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O

InChI 1/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3

InChI_3D 1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,8,9,7,10,6,12,11,14,13,15,21,23,22,19,24,25,26,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;;d14;s7s13;s8;s11;s12;s9s16;s10s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9541,.9939,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI3690

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3690.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3690.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3690.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	QQBSPLCHDUCBNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.6948
PM7_Total_Energy_ev	-4786.96595
PM7_Electronic_Energy_ev	-34994.666
PM7_Dipole_Debye	5.19223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	353.25
PM7_COSMO_Volue_cubic_ang	386.17
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	3.023359473956314
OPENEYE_Name	5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)O)OC)OC)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O
InChI	1/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3
InChI_3D	1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,8,9,7,10,6,12,11,14,13,15,21,23,22,19,24,25,26,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;;d14;s7s13;s8;s11;s12;s9s16;s10s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9541,.9939,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;6.9475,3.5016,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI3690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3690.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3690.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3690.sdf