CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16067_t0 (12791)

Formula C₁₃H₁₁F₃N₂O₂

MW 284.24

InChIKey QBQMUMMSYHUDFM-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.2795

PSA 65.98

MR 66.1427

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.82714

PM7_Total_Energy_ev -4105.24122

PM7_Electronic_Energy_ev -23812.97802

PM7_Dipole_Debye 4.69729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.779

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 277.02

PM7_COSMO_Volue_cubic_ang 310.37

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.779

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 3.186986635220126

OPENEYE_Name 5-hydroxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1~{H}-pyridazin-6-one

SMILES c1cc(ccc1CCc2cc(c(=O)[nH]n2)O)C(F)(F)F

Canonical_SMILES O=c1[nH]nc(cc1O)CCc1ccc(cc1)C(F)(F)F

InChI 1/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)/f/h18-19H

InChI_3D 1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)

AuxInfo 1/1/N:1,2,11,3,4,12,7,5,6,9,8,10,13,18,19,20,14,15,17,16/E:(1,2)(4,5)(14,15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;s9s11;s6;d9;s10s14;d10;s8;s13;s13;s13;s1;s2;s3;s4;s7;s11;s11;s12;s12;s15;s17;/rC:4.3287,-.5047,0;3.4591,-2.006,0;5.1985,-1.0085,0;4.3289,-2.5098,0;3.4634,-1.006,0;5.2031,-2.0136,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2.5981,-.5048,0;1.7327,-.0036,0;6.0684,-2.5148,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;-1.7327,-.0036,0;6.5696,-1.6495,0;5.5672,-3.3801,0;6.9337,-3.016,0;4.3287,-.0047,0;3.0254,-2.2548,0;5.6311,-.7578,0;4.3268,-3.0098,0;0,-.5,0;2.3475,-.9375,0;2.8487,-.0721,0;1.9833,.4291,0;1.4821,-.4363,0;0,2.5102,0;-1.732,-.5036,0;

Duplicates DB16067_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t0.sdf

Formula	C₁₃H₁₁F₃N₂O₂
MW	284.24
InChIKey	QBQMUMMSYHUDFM-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.2795
PSA	65.98
MR	66.1427
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.82714
PM7_Total_Energy_ev	-4105.24122
PM7_Electronic_Energy_ev	-23812.97802
PM7_Dipole_Debye	4.69729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.779
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	277.02
PM7_COSMO_Volue_cubic_ang	310.37
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.779
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	3.186986635220126
OPENEYE_Name	5-hydroxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1~{H}-pyridazin-6-one
SMILES	c1cc(ccc1CCc2cc(c(=O)[nH]n2)O)C(F)(F)F
Canonical_SMILES	O=c1[nH]nc(cc1O)CCc1ccc(cc1)C(F)(F)F
InChI	1/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)/f/h18-19H
InChI_3D	1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)
AuxInfo	1/1/N:1,2,11,3,4,12,7,5,6,9,8,10,13,18,19,20,14,15,17,16/E:(1,2)(4,5)(14,15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;s9s11;s6;d9;s10s14;d10;s8;s13;s13;s13;s1;s2;s3;s4;s7;s11;s11;s12;s12;s15;s17;/rC:4.3287,-.5047,0;3.4591,-2.006,0;5.1985,-1.0085,0;4.3289,-2.5098,0;3.4634,-1.006,0;5.2031,-2.0136,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2.5981,-.5048,0;1.7327,-.0036,0;6.0684,-2.5148,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;-1.7327,-.0036,0;6.5696,-1.6495,0;5.5672,-3.3801,0;6.9337,-3.016,0;4.3287,-.0047,0;3.0254,-2.2548,0;5.6311,-.7578,0;4.3268,-3.0098,0;0,-.5,0;2.3475,-.9375,0;2.8487,-.0721,0;1.9833,.4291,0;1.4821,-.4363,0;0,2.5102,0;-1.732,-.5036,0;
Duplicates	DB16067_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t0.sdf