CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2301 (533)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey ZETKATWNOCCPNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.049

PSA 100.13

MR 104.084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.82431

PM7_Total_Energy_ev -4619.68114

PM7_Electronic_Energy_ev -37020.19414

PM7_Dipole_Debye 3.82243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 354.85

PM7_COSMO_Volue_cubic_ang 424.81

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 3.0287810741528074

OPENEYE_Name 8-(1,1-dimethylallyl)-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)C(C=C)(C)C)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(c(=O)c1O)c(O)cc(c2C(C=C)(C)C)O

InChI 1/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3

InChI_3D 1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3

AuxInfo 1/0/N:16,18,19,20,17,1,2,3,4,5,6,10,11,12,7,8,14,15,13,9,21,24,25,22,26,27,23/E:(2,3)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;;s8s17s18s19;d14;s9s13;s11;s12;s15;s10s20;s1;s2;s3;s4;s5;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7329,4.7641,0;.867,4.2638,0;-.1326,3.2634,0;1.8674,3.2642,0;7.82,2.4985,0;.8674,3.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;2.166,4.5143,0;1.7327,5.2641,0;.4339,4.5136,0;-.1324,2.7634,0;-.1328,3.7634,0;-.6326,3.2633,0;1.8672,3.7642,0;1.8676,2.7642,0;2.3674,3.2643,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates ChEBI2301

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2301.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2301.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2301.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	ZETKATWNOCCPNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.049
PSA	100.13
MR	104.084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.82431
PM7_Total_Energy_ev	-4619.68114
PM7_Electronic_Energy_ev	-37020.19414
PM7_Dipole_Debye	3.82243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	354.85
PM7_COSMO_Volue_cubic_ang	424.81
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	3.0287810741528074
OPENEYE_Name	8-(1,1-dimethylallyl)-3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)C(C=C)(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(c(=O)c1O)c(O)cc(c2C(C=C)(C)C)O
InChI	1/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3
InChI_3D	1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3
AuxInfo	1/0/N:16,18,19,20,17,1,2,3,4,5,6,10,11,12,7,8,14,15,13,9,21,24,25,22,26,27,23/E:(2,3)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;;s8s17s18s19;d14;s9s13;s11;s12;s15;s10s20;s1;s2;s3;s4;s5;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7329,4.7641,0;.867,4.2638,0;-.1326,3.2634,0;1.8674,3.2642,0;7.82,2.4985,0;.8674,3.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;2.166,4.5143,0;1.7327,5.2641,0;.4339,4.5136,0;-.1324,2.7634,0;-.1328,3.7634,0;-.6326,3.2633,0;1.8672,3.7642,0;1.8676,2.7642,0;2.3674,3.2643,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	ChEBI2301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2301.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2301.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2301.sdf