CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07795 (7276)

Formula C₁₅H₁₀O₆

MW 286.24

InChIKey XHEFDIBZLJXQHF-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 -0.18

logP 2.2824

PSA 111.13

MR 76.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.11802

PM7_Total_Energy_ev -3748.03545

PM7_Electronic_Energy_ev -23621.6199

PM7_Dipole_Debye 2.90923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 282.51

PM7_COSMO_Volue_cubic_ang 302.79

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.2107184055370417

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

SMILES c1cc(c(cc1c2c(c(=O)c3ccc(cc3o2)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:1,4,2,3,5,6,7,10,8,11,12,9,14,15,13,18,19,20,16,21,17/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;d13s14;d14;s9s13;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s18;s19;s20;s21;/rC:4.3484,2.5014,0;.868,-.4978,0;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;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9485,3.0016,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;-1.2998,1.2518,0;6.9475,3.5016,0;7.3874,1.2435,0;4.3394,-1.0059,0;

Duplicates DB07795

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07795.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07795.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07795.sdf

Formula	C₁₅H₁₀O₆
MW	286.24
InChIKey	XHEFDIBZLJXQHF-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	-0.18
logP	2.2824
PSA	111.13
MR	76.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.11802
PM7_Total_Energy_ev	-3748.03545
PM7_Electronic_Energy_ev	-23621.6199
PM7_Dipole_Debye	2.90923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	282.51
PM7_COSMO_Volue_cubic_ang	302.79
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.2107184055370417
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3ccc(cc3o2)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
InChI	1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
InChI_3D	1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
AuxInfo	1/0/N:1,4,2,3,5,6,7,10,8,11,12,9,14,15,13,18,19,20,16,21,17/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;d13s14;d14;s9s13;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s18;s19;s20;s21;/rC:4.3484,2.5014,0;.868,-.4978,0;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;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9485,3.0016,0;6.9541,.9939,0;4.3408,-.5059,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;-1.2998,1.2518,0;6.9475,3.5016,0;7.3874,1.2435,0;4.3394,-1.0059,0;
Duplicates	DB07795
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07795.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07795.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07795.sdf