CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12672 (10452)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey TUUXBSASAQJECY-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 1.86

logP 4.0941

PSA 100.13

MR 104.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.5627

PM7_Total_Energy_ev -4620.30948

PM7_Electronic_Energy_ev -36553.54983

PM7_Dipole_Debye 3.95872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 363.81

PM7_COSMO_Volue_cubic_ang 428.04

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 3.0346166666666665

OPENEYE_Name 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

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

Canonical_SMILES COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O

InChI 1/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3

InChI_3D 1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3

AuxInfo 1/0/N:18,19,20,16,1,2,3,4,21,5,17,6,10,8,12,11,7,14,15,13,9,25,24,22,26,27,23/E:(1,2)(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;s17;s17;;s8s16;d14;s9s13;s11;s12;s15;s10s20;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;7.82,2.4985,0;.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;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;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;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates DB12672

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12672.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12672.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12672.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	TUUXBSASAQJECY-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	1.86
logP	4.0941
PSA	100.13
MR	104.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.5627
PM7_Total_Energy_ev	-4620.30948
PM7_Electronic_Energy_ev	-36553.54983
PM7_Dipole_Debye	3.95872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	363.81
PM7_COSMO_Volue_cubic_ang	428.04
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	3.0346166666666665
OPENEYE_Name	3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O
InChI	1/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
InChI_3D	1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
AuxInfo	1/0/N:18,19,20,16,1,2,3,4,21,5,17,6,10,8,12,11,7,14,15,13,9,25,24,22,26,27,23/E:(1,2)(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;s17;s17;;s8s16;d14;s9s13;s11;s12;s15;s10s20;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;7.82,2.4985,0;.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;6.9552,3.0005,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;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;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	DB12672
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12672.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12672.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12672.sdf