CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08089 (7637)

Formula C₁₄H₉F₉N₂O

MW 392.24

InChIKey ULBPQWIGZUGPHU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.4779

PSA 36.1

MR 73.7737

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.95114

PM7_Total_Energy_ev -6701.21983

PM7_Electronic_Energy_ev -41675.62696

PM7_Dipole_Debye 5.35677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -1.613

PM7_COSMO_Area_square_ang 313.42

PM7_COSMO_Volue_cubic_ang 375.81

PM7_Electron_Affinity_ev 1.613

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -5.3335

PM7_Electronigativity_ev 5.3335

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 3.8229031380190834

OPENEYE_Name 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1~{H}-quinolin-2-one

SMILES c1cc(cc2c1[nH]c(=O)cc2C(F)(F)F)N(CC(F)(F)F)CC(F)(F)F

Canonical_SMILES O=c1cc(c2c([nH]1)ccc(c2)N(CC(F)(F)F)CC(F)(F)F)C(F)(F)F

InChI 1/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)/f/h24H

InChI_3D 1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)

AuxInfo 1/1/N:2,1,3,7,10,11,6,4,8,5,9,13,14,12,21,22,23,24,25,26,18,19,20,15,16,17/E:(5,6)(12,13)(15,16,17,18,19,20)(21,22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOFFFFFFFFFHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;;;s8;s10;s11;s5s9;s6s10s11;d9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;s7;s10;s10;s11;s11;s15;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.5941,-2.2553,0;-.8624,-2.5013,0;-2.5988,.4962,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;3.5941,-2.2608,0;1.5942,-2.2497,0;2.5886,-3.2553,0;.1376,-2.4998,0;-1.8624,-2.5027,0;-.8609,-3.5013,0;-3.0975,-.3706,0;-2.1001,1.3629,0;-3.4656,.9949,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.4827,.4308,0;-1.9814,-.4359,0;2.614,2.0125,0;

Duplicates DB08089

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08089.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08089.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08089.sdf

Formula	C₁₄H₉F₉N₂O
MW	392.24
InChIKey	ULBPQWIGZUGPHU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.4779
PSA	36.1
MR	73.7737
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.95114
PM7_Total_Energy_ev	-6701.21983
PM7_Electronic_Energy_ev	-41675.62696
PM7_Dipole_Debye	5.35677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-1.613
PM7_COSMO_Area_square_ang	313.42
PM7_COSMO_Volue_cubic_ang	375.81
PM7_Electron_Affinity_ev	1.613
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-5.3335
PM7_Electronigativity_ev	5.3335
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	3.8229031380190834
OPENEYE_Name	6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1~{H}-quinolin-2-one
SMILES	c1cc(cc2c1[nH]c(=O)cc2C(F)(F)F)N(CC(F)(F)F)CC(F)(F)F
Canonical_SMILES	O=c1cc(c2c([nH]1)ccc(c2)N(CC(F)(F)F)CC(F)(F)F)C(F)(F)F
InChI	1/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)/f/h24H
InChI_3D	1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
AuxInfo	1/1/N:2,1,3,7,10,11,6,4,8,5,9,13,14,12,21,22,23,24,25,26,18,19,20,15,16,17/E:(5,6)(12,13)(15,16,17,18,19,20)(21,22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOFFFFFFFFFHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;s7;;;s8;s10;s11;s5s9;s6s10s11;d9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;s7;s10;s10;s11;s11;s15;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8638,-1.5013,0;-1.732,-.0025,0;2.5941,-2.2553,0;-.8624,-2.5013,0;-2.5988,.4962,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;3.5941,-2.2608,0;1.5942,-2.2497,0;2.5886,-3.2553,0;.1376,-2.4998,0;-1.8624,-2.5027,0;-.8609,-3.5013,0;-3.0975,-.3706,0;-2.1001,1.3629,0;-3.4656,.9949,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.4827,.4308,0;-1.9814,-.4359,0;2.614,2.0125,0;
Duplicates	DB08089
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08089.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08089.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08089.sdf