CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04216 (4525)

Formula C₁₅H₁₀O₇

MW 302.24

InChIKey REFJWTPEDVJJIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 1.988

PSA 131.36

MR 78.035

ABS 0.55

Solubility very

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol -224.39159

PM7_Total_Energy_ev -4043.68016

PM7_Electronic_Energy_ev -25945.54947

PM7_Dipole_Debye 1.34942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 288.8

PM7_COSMO_Volue_cubic_ang 311.14

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 3.3439203121002814

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

InChI 1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

InChI_3D 1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

AuxInfo 1/0/N:1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,20,18,19,21,16,22,17/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates DB04216

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04216.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04216.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04216.sdf

Formula	C₁₅H₁₀O₇
MW	302.24
InChIKey	REFJWTPEDVJJIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	1.988
PSA	131.36
MR	78.035
ABS	0.55
Solubility	very
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	-224.39159
PM7_Total_Energy_ev	-4043.68016
PM7_Electronic_Energy_ev	-25945.54947
PM7_Dipole_Debye	1.34942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	288.8
PM7_COSMO_Volue_cubic_ang	311.14
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	3.3439203121002814
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
InChI	1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChI_3D	1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
AuxInfo	1/0/N:1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,20,18,19,21,16,22,17/rA:32nCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;s8s13;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	DB04216
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04216.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04216.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04216.sdf