CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07635 (7116)

Formula C₁₃H₁₀O₃

MW 214.22

InChIKey RXNYJUSEXLAVNQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

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 1.61

logP 2.3288

PSA 57.53

MR 60.3625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.19179

PM7_Total_Energy_ev -2617.15919

PM7_Electronic_Energy_ev -14834.69915

PM7_Dipole_Debye 4.65606

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 238.03

PM7_COSMO_Volue_cubic_ang 249.4

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.974416200022399

OPENEYE_Name bis(4-hydroxyphenyl)methanone

SMILES c1cc(ccc1C(=O)c2ccc(cc2)O)O

Canonical_SMILES O=C(c1ccc(cc1)O)c1ccc(cc1)O

InChI 1/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H

InChI_3D 1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.433,3.2604,0;3.9061,-3.5052,0;

Duplicates DB07635

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07635.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07635.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07635.sdf

Formula	C₁₃H₁₀O₃
MW	214.22
InChIKey	RXNYJUSEXLAVNQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
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	1.61
logP	2.3288
PSA	57.53
MR	60.3625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.19179
PM7_Total_Energy_ev	-2617.15919
PM7_Electronic_Energy_ev	-14834.69915
PM7_Dipole_Debye	4.65606
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	238.03
PM7_COSMO_Volue_cubic_ang	249.4
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.974416200022399
OPENEYE_Name	bis(4-hydroxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)O)O
Canonical_SMILES	O=C(c1ccc(cc1)O)c1ccc(cc1)O
InChI	1/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
InChI_3D	1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:26nCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.433,3.2604,0;3.9061,-3.5052,0;
Duplicates	DB07635
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07635.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07635.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07635.sdf