CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15584 (12525)

Formula C₁₅H₁₀O₆

MW 286.24

InChIKey IQPNAANSBPBGFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 2.2824

PSA 111.13

MR 76.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.5914

PM7_Total_Energy_ev -3748.58024

PM7_Electronic_Energy_ev -23465.07759

PM7_Dipole_Debye 2.12971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 281.89

PM7_COSMO_Volue_cubic_ang 301.87

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.26

PM7_Electronigativity_ev 5.26

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.386487148102815

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O

InChI 1/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

InChI_3D 1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

AuxInfo 1/0/N:1,2,3,5,4,13,6,11,9,10,12,15,14,8,7,20,18,19,21,16,17/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;d15;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;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;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates DB15584

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15584.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15584.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15584.sdf

Formula	C₁₅H₁₀O₆
MW	286.24
InChIKey	IQPNAANSBPBGFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	2.2824
PSA	111.13
MR	76.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.5914
PM7_Total_Energy_ev	-3748.58024
PM7_Electronic_Energy_ev	-23465.07759
PM7_Dipole_Debye	2.12971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	281.89
PM7_COSMO_Volue_cubic_ang	301.87
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.26
PM7_Electronigativity_ev	5.26
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.386487148102815
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
InChI	1/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
InChI_3D	1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
AuxInfo	1/0/N:1,2,3,5,4,13,6,11,9,10,12,15,14,8,7,20,18,19,21,16,17/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;d15;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;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;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	DB15584
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15584.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15584.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15584.sdf