CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185628 (100236)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey RPXLWWVVJPJBJJ-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 0.62

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.11633

PM7_Total_Energy_ev -4787.48597

PM7_Electronic_Energy_ev -35230.78689

PM7_Dipole_Debye 4.08096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 350.41

PM7_COSMO_Volue_cubic_ang 388.2

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 2.8954939500882277

OPENEYE_Name 3,5,7-trihydroxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one

SMILES c1c(c(cc(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)O

Canonical_SMILES COc1cc(OC)c(cc1c1oc2cc(O)cc(c2c(=O)c1O)O)OC

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

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

AuxInfo 1/0/N:17,16,18,3,2,1,4,9,5,11,10,8,12,7,6,14,15,13,21,22,19,23,25,24,26,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;;;d14;s7s13;s9;s11;s15;s8s16;s10s17;s12s18;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;4.3488,4.5014,0;6.0684,-.5064,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;5.2151,4.002,0;5.2042,-.0032,0;6.9552,3.0005,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;6.5114,1.2451,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;5.8167,-.9385,0;6.32,-.0744,0;6.5004,-.7581,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI185628

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185628.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	RPXLWWVVJPJBJJ-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	0.62
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.11633
PM7_Total_Energy_ev	-4787.48597
PM7_Electronic_Energy_ev	-35230.78689
PM7_Dipole_Debye	4.08096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	350.41
PM7_COSMO_Volue_cubic_ang	388.2
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	2.8954939500882277
OPENEYE_Name	3,5,7-trihydroxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILES	c1c(c(cc(c1OC)OC)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)O
Canonical_SMILES	COc1cc(OC)c(cc1c1oc2cc(O)cc(c2c(=O)c1O)O)OC
InChI	1/C18H16O8/c1-23-11-7-13(25-3)12(24-2)6-9(11)18-17(22)16(21)15-10(20)4-8(19)5-14(15)26-18/h4-7,19-20,22H,1-3H3
InChI_3D	1S/C18H16O8/c1-23-11-7-13(25-3)12(24-2)6-9(11)18-17(22)16(21)15-10(20)4-8(19)5-14(15)26-18/h4-7,19-20,22H,1-3H3
AuxInfo	1/0/N:17,16,18,3,2,1,4,9,5,11,10,8,12,7,6,14,15,13,21,22,19,23,25,24,26,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s6;s1;s2d3;d4s5;s3d6;s4d8;s5;s6;d13s14;;;;d14;s7s13;s9;s11;s15;s8s16;s10s17;s12s18;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;4.3488,4.5014,0;6.0684,-.5064,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;5.2151,4.002,0;5.2042,-.0032,0;6.9552,3.0005,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;6.5114,1.2451,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;5.8167,-.9385,0;6.32,-.0744,0;6.5004,-.7581,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI185628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185628.sdf