CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2304 (536)

Formula C₂₁H₂₀O₅

MW 352.39

InChIKey OYPUUKBKGMMPPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.3885

PSA 79.9

MR 102.178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.52834

PM7_Total_Energy_ev -4324.77262

PM7_Electronic_Energy_ev -34646.58401

PM7_Dipole_Debye 3.06578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 352.45

PM7_COSMO_Volue_cubic_ang 417.65

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.982499108350756

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

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC

Canonical_SMILES COc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)O)c1ccccc1

InChI 1/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3

InChI_3D 1S/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,3,4,5,16,21,6,17,7,9,12,11,8,14,13,10,15,25,24,22,26,23/E:(1,2)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;;d16;s17;s17;;s9s16;d14;s10s13;s11;s12;s15s20;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;4.3381,-1.5059,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI2304

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2304.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2304.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2304.sdf

Formula	C₂₁H₂₀O₅
MW	352.39
InChIKey	OYPUUKBKGMMPPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.3885
PSA	79.9
MR	102.178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.52834
PM7_Total_Energy_ev	-4324.77262
PM7_Electronic_Energy_ev	-34646.58401
PM7_Dipole_Debye	3.06578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	352.45
PM7_COSMO_Volue_cubic_ang	417.65
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.982499108350756
OPENEYE_Name	5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)O)c1ccccc1
InChI	1/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3
InChI_3D	1S/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,3,4,5,16,21,6,17,7,9,12,11,8,14,13,10,15,25,24,22,26,23/E:(1,2)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;;d16;s17;s17;;s9s16;d14;s10s13;s11;s12;s15s20;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;4.3381,-1.5059,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI2304
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2304.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2304.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2304.sdf