CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180427 (96279)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey BWSPABNGDFHOGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.66139

PM7_Total_Energy_ev -5082.27285

PM7_Electronic_Energy_ev -37799.06611

PM7_Dipole_Debye 2.21231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 357.14

PM7_COSMO_Volue_cubic_ang 396.61

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 3.2614100386100384

OPENEYE_Name 2-(3,5-dihydroxy-4-methoxy-phenyl)-5,8-dihydroxy-3,7-dimethoxy-chromen-4-one

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

Canonical_SMILES COc1c(O)cc(cc1O)c1oc2c(O)c(OC)cc(c2c(=O)c1OC)O

InChI 1/C18H16O9/c1-24-11-6-8(19)12-14(23)18(26-3)15(27-17(12)13(11)22)7-4-9(20)16(25-2)10(21)5-7/h4-6,19-22H,1-3H3

InChI_3D 1S/C18H16O9/c1-24-11-6-8(19)12-14(23)18(26-3)15(27-17(12)13(11)22)7-4-9(20)16(25-2)10(21)5-7/h4-6,19-22H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,9,7,8,10,5,11,14,13,12,6,15,23,21,22,24,19,25,26,27,20/E:(4,5)(9,10)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;d5;s1;d2;d3s5;s3;s6d10;d7s8;s4;s5;d13s14;;;;d14;s6s13;s7;s8;s9;s11;s10s16;s12s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.3827,1.3736,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;.8675,-1.4978,0;.8676,2.5138,0;-1.5182,1.8762,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9404,.4928,0;5.648,4.2522,0;1.3004,-1.748,0;.4345,2.7636,0;

Duplicates ChEBI180427

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180427.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180427.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180427.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	BWSPABNGDFHOGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.66139
PM7_Total_Energy_ev	-5082.27285
PM7_Electronic_Energy_ev	-37799.06611
PM7_Dipole_Debye	2.21231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	357.14
PM7_COSMO_Volue_cubic_ang	396.61
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	3.2614100386100384
OPENEYE_Name	2-(3,5-dihydroxy-4-methoxy-phenyl)-5,8-dihydroxy-3,7-dimethoxy-chromen-4-one
SMILES	c1c(cc(c(c1O)OC)O)c2c(c(=O)c3c(o2)c(c(cc3O)OC)O)OC
Canonical_SMILES	COc1c(O)cc(cc1O)c1oc2c(O)c(OC)cc(c2c(=O)c1OC)O
InChI	1/C18H16O9/c1-24-11-6-8(19)12-14(23)18(26-3)15(27-17(12)13(11)22)7-4-9(20)16(25-2)10(21)5-7/h4-6,19-22H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-11-6-8(19)12-14(23)18(26-3)15(27-17(12)13(11)22)7-4-9(20)16(25-2)10(21)5-7/h4-6,19-22H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,9,7,8,10,5,11,14,13,12,6,15,23,21,22,24,19,25,26,27,20/E:(4,5)(9,10)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;d5;s1;d2;d3s5;s3;s6d10;d7s8;s4;s5;d13s14;;;;d14;s6s13;s7;s8;s9;s11;s10s16;s12s17;s15s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.3827,1.3736,0;7.82,2.4985,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;.8675,-1.4978,0;.8676,2.5138,0;-1.5182,1.8762,0;6.9552,3.0005,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;6.9404,.4928,0;5.648,4.2522,0;1.3004,-1.748,0;.4345,2.7636,0;
Duplicates	ChEBI180427
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180427.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180427.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180427.sdf