CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02521_t0 (2797)

Formula C₁₀H₆O₅

MW 206.15

InChIKey RROPNRTUMVVUED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.9187

PSA 94.83

MR 49.8608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.11758

PM7_Total_Energy_ev -2785.1531

PM7_Electronic_Energy_ev -14706.1008

PM7_Dipole_Debye 3.35894

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.047

PM7_LUMO_Energy_ev -2.29

PM7_COSMO_Area_square_ang 202.24

PM7_COSMO_Volue_cubic_ang 210.1

PM7_Electron_Affinity_ev 2.29

PM7_Ionization_Energy_ev 10.047

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -6.1685

PM7_Electronigativity_ev 6.1685

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 4.9052974410210135

OPENEYE_Name 2,5,7-trihydroxynaphthalene-1,4-dione

SMILES c1c2c(c(cc1O)O)C(=O)C=C(C2=O)O

Canonical_SMILES Oc1cc(O)c2c(c1)C(=O)C(=CC2=O)O

InChI 1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H

InChI_3D 1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H

AuxInfo 1/0/N:1,2,7,5,3,6,9,10,4,8,13,14,12,15,11/rA:21nCCCCCCCCCCOOOOOHHHHHH/rB:;d1;s3;s1d2;s2d4;;s3;s4s7;d7s8;d8;d9;s5;s6;s10;s1;s2;s7;s13;s14;s15;/rC:.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5985,2.5124,0;2.6037,-1.4989,0;-.8675,1.5032,0;.8676,-1.4978,0;4.3394,1.5081,0;.8679,2.0135,0;-.4327,-.2506,0;3.9078,-.2479,0;-1.2998,1.2519,0;1.3005,-1.7479,0;4.3393,2.0081,0;

Duplicates DB02521_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t0.sdf

Formula	C₁₀H₆O₅
MW	206.15
InChIKey	RROPNRTUMVVUED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.9187
PSA	94.83
MR	49.8608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.11758
PM7_Total_Energy_ev	-2785.1531
PM7_Electronic_Energy_ev	-14706.1008
PM7_Dipole_Debye	3.35894
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.047
PM7_LUMO_Energy_ev	-2.29
PM7_COSMO_Area_square_ang	202.24
PM7_COSMO_Volue_cubic_ang	210.1
PM7_Electron_Affinity_ev	2.29
PM7_Ionization_Energy_ev	10.047
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-6.1685
PM7_Electronigativity_ev	6.1685
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	4.9052974410210135
OPENEYE_Name	2,5,7-trihydroxynaphthalene-1,4-dione
SMILES	c1c2c(c(cc1O)O)C(=O)C=C(C2=O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)C(=CC2=O)O
InChI	1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H
InChI_3D	1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H
AuxInfo	1/0/N:1,2,7,5,3,6,9,10,4,8,13,14,12,15,11/rA:21nCCCCCCCCCCOOOOOHHHHHH/rB:;d1;s3;s1d2;s2d4;;s3;s4s7;d7s8;d8;d9;s5;s6;s10;s1;s2;s7;s13;s14;s15;/rC:.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5985,2.5124,0;2.6037,-1.4989,0;-.8675,1.5032,0;.8676,-1.4978,0;4.3394,1.5081,0;.8679,2.0135,0;-.4327,-.2506,0;3.9078,-.2479,0;-1.2998,1.2519,0;1.3005,-1.7479,0;4.3393,2.0081,0;
Duplicates	DB02521_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t0.sdf