CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17263 (13415)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey IHRNYHWGJUMPFJ-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 2.09

logP 4.0941

PSA 100.13

MR 104.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.41671

PM7_Total_Energy_ev -4620.36059

PM7_Electronic_Energy_ev -36602.73497

PM7_Dipole_Debye 3.72485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 364.29

PM7_COSMO_Volue_cubic_ang 431.39

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 3.1437777915019764

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O

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

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

AuxInfo 1/0/N:18,19,20,16,1,21,2,3,4,13,17,5,7,9,12,11,15,14,10,6,8,24,26,25,22,27,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;;d16;s17;s17;;s7s16;d15;s8s14;s9;s11;s12;s10s20;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;7.8206,1.4931,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8675,1.5031,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;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;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;1.3676,2.514,0;.3676,2.5136,0;6.9475,3.5016,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates DB17263

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17263.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17263.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17263.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	IHRNYHWGJUMPFJ-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	2.09
logP	4.0941
PSA	100.13
MR	104.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.41671
PM7_Total_Energy_ev	-4620.36059
PM7_Electronic_Energy_ev	-36602.73497
PM7_Dipole_Debye	3.72485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	364.29
PM7_COSMO_Volue_cubic_ang	431.39
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	3.1437777915019764
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O
InChI	1/C21H20O6/c1-11(2)4-6-13-15(23)9-16(24)20-17(25)10-18(27-21(13)20)12-5-7-14(22)19(8-12)26-3/h4-5,7-10,22-24H,6H2,1-3H3
InChI_3D	1S/C21H20O6/c1-11(2)4-6-13-15(23)9-16(24)20-17(25)10-18(27-21(13)20)12-5-7-14(22)19(8-12)26-3/h4-5,7-10,22-24H,6H2,1-3H3
AuxInfo	1/0/N:18,19,20,16,1,21,2,3,4,13,17,5,7,9,12,11,15,14,10,6,8,24,26,25,22,27,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;;d16;s17;s17;;s7s16;d15;s8s14;s9;s11;s12;s10s20;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;7.8206,1.4931,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;.8675,-1.4978,0;-.8675,1.5031,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;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;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;1.3676,2.514,0;.3676,2.5136,0;6.9475,3.5016,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	DB17263
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17263.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17263.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17263.sdf