CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13136_t0 (10894)

Formula C₁₅H₉FO₂

MW 240.23

InChIKey NASXCEITKQITLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.9885

PSA 34.14

MR 64.355

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.66224

PM7_Total_Energy_ev -3019.15474

PM7_Electronic_Energy_ev -17737.46584

PM7_Dipole_Debye 3.90359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 249.95

PM7_COSMO_Volue_cubic_ang 272.6

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -5.6265

PM7_Electronigativity_ev 5.6265

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 3.799964259992798

OPENEYE_Name 2-(4-fluorophenyl)indane-1,3-dione

SMILES c1ccc2c(c1)C(=O)C(C2=O)c3ccc(cc3)F

Canonical_SMILES O=C1C(c2ccc(cc2)F)C(=O)c2c1cccc2

InChI 1/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H

InChI_3D 1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,15,13,14,18,16,17/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/rA:27nCCCCCCCCCCCCCCCOOFHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11s13s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.3754,1.645,0;5.5364,.3558,0;5.1223,2.3177,0;6.2834,1.0284,0;1.736,0,0;1.736,-1.0071,0;4.5862,.6675,0;6.0801,2.0128,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.8232,2.682,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.8996,1.7988,0;5.6397,-.1334,0;5.0169,2.8065,0;6.7585,.8726,0;3.6574,-.8382,0;

Duplicates DB13136_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13136_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13136_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13136_t0.sdf

Formula	C₁₅H₉FO₂
MW	240.23
InChIKey	NASXCEITKQITLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.9885
PSA	34.14
MR	64.355
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.66224
PM7_Total_Energy_ev	-3019.15474
PM7_Electronic_Energy_ev	-17737.46584
PM7_Dipole_Debye	3.90359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	249.95
PM7_COSMO_Volue_cubic_ang	272.6
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-5.6265
PM7_Electronigativity_ev	5.6265
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	3.799964259992798
OPENEYE_Name	2-(4-fluorophenyl)indane-1,3-dione
SMILES	c1ccc2c(c1)C(=O)C(C2=O)c3ccc(cc3)F
Canonical_SMILES	O=C1C(c2ccc(cc2)F)C(=O)c2c1cccc2
InChI	1/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
InChI_3D	1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,15,13,14,18,16,17/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/rA:27nCCCCCCCCCCCCCCCOOFHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11s13s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.3754,1.645,0;5.5364,.3558,0;5.1223,2.3177,0;6.2834,1.0284,0;1.736,0,0;1.736,-1.0071,0;4.5862,.6675,0;6.0801,2.0128,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.8232,2.682,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.8996,1.7988,0;5.6397,-.1334,0;5.0169,2.8065,0;6.7585,.8726,0;3.6574,-.8382,0;
Duplicates	DB13136_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13136_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13136_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13136_t0.sdf