CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02521_t1 (2798)

Formula C₁₀H₅O₅

MW 205.15

InChIKey JYKJRCRWUKWTSI-KRUIAKKYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.436

PSA 91.67

MR 48.963

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.17642

PM7_Total_Energy_ev -2773.7469

PM7_Electronic_Energy_ev -14408.04413

PM7_Dipole_Debye 3.74847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.668

PM7_LUMO_Energy_ev 1.953

PM7_COSMO_Area_square_ang 204.51

PM7_COSMO_Volue_cubic_ang 213.44

PM7_Electron_Affinity_ev -1.953

PM7_Ionization_Energy_ev 4.668

PM7_Energy_Gap_ev 6.621

PM7_Global_Hardness_ev 3.3105

PM7_Global_Softness_ev 0.30206917384080956

PM7_Chemical_Potential_ev -1.3575

PM7_Electronigativity_ev 1.3575

PM7_Back_Donation_Energy_ev -0.827625

PM7_Electrophilicity_ev 0.27832748074309016

OPENEYE_Name 7-hydroxy-1,2,4-trioxo-tetralin-5-olate

SMILES c1c2c(c(cc1O)[O-])C(=O)CC(=O)C2=O

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

InChI 1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,11-12H,3H2/p-1/fC10H5O5/h12h/q-1

InChI_3D 1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,11-12H,3H2

AuxInfo 1/1/N:1,2,7,5,3,6,9,10,4,8,13,14,12,15,11/F:m/rA:20nCCCCCCCCCCOOOO-OHHHHH/rB:;d1;s3;s1d2;s2d4;;s3;s4s7;s7s8;d8;d9;s5;s6;d10;s1;s2;s7;s7;s13;/rC:.8679,-1.5035,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;2.6038,-1.5046,0;2.6012,.5067,0;3.4748,-1.0035,0;2.6037,-2.5046,0;2.5985,1.5067,0;-.8653,-1.5069,0;.8679,1.5078,0;4.3408,-1.5036,0;.8677,-2.0035,0;-.4337,.2487,0;3.6445,.472,0;3.966,-.0843,0;-.8646,-2.0069,0;

Duplicates DB02521_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t1.sdf

Formula	C₁₀H₅O₅
MW	205.15
InChIKey	JYKJRCRWUKWTSI-KRUIAKKYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.436
PSA	91.67
MR	48.963
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.17642
PM7_Total_Energy_ev	-2773.7469
PM7_Electronic_Energy_ev	-14408.04413
PM7_Dipole_Debye	3.74847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.668
PM7_LUMO_Energy_ev	1.953
PM7_COSMO_Area_square_ang	204.51
PM7_COSMO_Volue_cubic_ang	213.44
PM7_Electron_Affinity_ev	-1.953
PM7_Ionization_Energy_ev	4.668
PM7_Energy_Gap_ev	6.621
PM7_Global_Hardness_ev	3.3105
PM7_Global_Softness_ev	0.30206917384080956
PM7_Chemical_Potential_ev	-1.3575
PM7_Electronigativity_ev	1.3575
PM7_Back_Donation_Energy_ev	-0.827625
PM7_Electrophilicity_ev	0.27832748074309016
OPENEYE_Name	7-hydroxy-1,2,4-trioxo-tetralin-5-olate
SMILES	c1c2c(c(cc1O)[O-])C(=O)CC(=O)C2=O
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)C(=O)CC2=O
InChI	1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,11-12H,3H2/p-1/fC10H5O5/h12h/q-1
InChI_3D	1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,11-12H,3H2
AuxInfo	1/1/N:1,2,7,5,3,6,9,10,4,8,13,14,12,15,11/F:m/rA:20nCCCCCCCCCCOOOO-OHHHHH/rB:;d1;s3;s1d2;s2d4;;s3;s4s7;s7s8;d8;d9;s5;s6;d10;s1;s2;s7;s7;s13;/rC:.8679,-1.5035,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;2.6038,-1.5046,0;2.6012,.5067,0;3.4748,-1.0035,0;2.6037,-2.5046,0;2.5985,1.5067,0;-.8653,-1.5069,0;.8679,1.5078,0;4.3408,-1.5036,0;.8677,-2.0035,0;-.4337,.2487,0;3.6445,.472,0;3.966,-.0843,0;-.8646,-2.0069,0;
Duplicates	DB02521_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02521_t1.sdf