CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11157 (9044)

Formula C₁₄H₁₀O₃

MW 226.23

InChIKey NUZWLKWWNNJHPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.233

PSA 57.53

MR 63.3735

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.86303

PM7_Total_Energy_ev -2740.67318

PM7_Electronic_Energy_ev -16904.2791

PM7_Dipole_Debye 4.81367

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 230.73

PM7_COSMO_Volue_cubic_ang 248.12

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -5.299

PM7_Electronigativity_ev 5.299

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 3.3953326481257555

OPENEYE_Name 1,8-dihydroxy-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2

Canonical_SMILES Oc1cccc2c1C(=O)c1c(C2)cccc1O

InChI 1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

InChI_3D 1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,14,9,10,11,12,7,8,13,16,17,15/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s16;s17;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.2783,.8885,0;2.922,.8902,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates DB11157

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11157.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11157.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11157.sdf

Formula	C₁₄H₁₀O₃
MW	226.23
InChIKey	NUZWLKWWNNJHPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.233
PSA	57.53
MR	63.3735
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.86303
PM7_Total_Energy_ev	-2740.67318
PM7_Electronic_Energy_ev	-16904.2791
PM7_Dipole_Debye	4.81367
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	230.73
PM7_COSMO_Volue_cubic_ang	248.12
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-5.299
PM7_Electronigativity_ev	5.299
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	3.3953326481257555
OPENEYE_Name	1,8-dihydroxy-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2
Canonical_SMILES	Oc1cccc2c1C(=O)c1c(C2)cccc1O
InChI	1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
InChI_3D	1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,14,9,10,11,12,7,8,13,16,17,15/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s16;s17;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.2783,.8885,0;2.922,.8902,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	DB11157
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11157.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11157.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11157.sdf