CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7854 (3506)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey KGJTXYKKHKRNIM-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 0.96

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.78925

PM7_Total_Energy_ev -4787.41546

PM7_Electronic_Energy_ev -35137.69987

PM7_Dipole_Debye 6.63991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 351.77

PM7_COSMO_Volue_cubic_ang 388.25

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.7254550434569715

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

SMILES c1c(c(cc(c1O)OC)O)c2c(c(=O)c3c(o2)cc(cc3O)OC)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(cc1O)OC

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

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

AuxInfo 1/0/N:16,17,18,3,2,1,4,9,5,10,8,11,12,7,6,14,13,15,22,21,23,19,24,25,26,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;;;d14;s7s13;s8;s10;s11;s9s16;s12s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:4.344,2.5014,0;.868,1.5138,0;;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;0,1.0057,0;5.208,.9968,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,1.0005,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;5.2042,-.0032,0;.8675,-1.4978,0;-.8675,1.5031,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;6.5114,1.2451,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;4.7819,4.2517,0;5.6363,-.2548,0;1.3004,-1.748,0;

Duplicates ChEBI7854

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7854.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	KGJTXYKKHKRNIM-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	0.96
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.78925
PM7_Total_Energy_ev	-4787.41546
PM7_Electronic_Energy_ev	-35137.69987
PM7_Dipole_Debye	6.63991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	351.77
PM7_COSMO_Volue_cubic_ang	388.25
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.7254550434569715
OPENEYE_Name	2-(2,5-dihydroxy-4-methoxy-phenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one
SMILES	c1c(c(cc(c1O)OC)O)c2c(c(=O)c3c(o2)cc(cc3O)OC)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(cc1O)OC
InChI	1/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3
InChI_3D	1S/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3
AuxInfo	1/0/N:16,17,18,3,2,1,4,9,5,10,8,11,12,7,6,14,13,15,22,21,23,19,24,25,26,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;;;d14;s7s13;s8;s10;s11;s9s16;s12s17;s15s18;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:4.344,2.5014,0;.868,1.5138,0;;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;0,1.0057,0;5.208,.9968,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,1.0005,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2151,4.002,0;5.2042,-.0032,0;.8675,-1.4978,0;-.8675,1.5031,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;6.5114,1.2451,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;4.7819,4.2517,0;5.6363,-.2548,0;1.3004,-1.748,0;
Duplicates	ChEBI7854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7854.sdf