CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16067_t1 (12792)

Formula C₁₃H₁₁F₃N₂O₂

MW 284.24

InChIKey QBQMUMMSYHUDFM-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

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 1.7

logP 1.8672

PSA 65.72

MR 66.9454

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.93487

PM7_Total_Energy_ev -4104.48333

PM7_Electronic_Energy_ev -23792.59144

PM7_Dipole_Debye 7.63253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 278.65

PM7_COSMO_Volue_cubic_ang 309.87

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.3570200052301256

OPENEYE_Name 6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione

SMILES c1cc(ccc1CCc2cc(=O)c(=O)[nH][nH]2)C(F)(F)F

Canonical_SMILES O=c1[nH][nH]c(cc1=O)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/h17-18H

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;;s7;d7;s8;s5;s9s11;s6;s9;s10s14;d10;d8;s13;s13;s13;s1;s2;s3;s4;s7;s11;s11;s12;s12;s14;s15;/rC:-3.4655,1.9926,0;-2.6024,3.4976,0;-4.3375,2.4926,0;-3.4744,3.9977,0;-2.6024,2.4976,0;-4.3464,3.4977,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-1.7349,2.0001,0;-.8675,1.5026,0;-5.2138,3.9952,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,-1.4976,0;-5.7113,3.1278,0;-4.7163,4.8627,0;-6.0813,4.4927,0;-3.4634,1.4926,0;-2.1697,3.7482,0;-4.7691,2.2401,0;-3.4743,4.4977,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,2.0126,0;2.1685,1.2538,0;

Duplicates DB16067_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t1.sdf

Formula	C₁₃H₁₁F₃N₂O₂
MW	284.24
InChIKey	QBQMUMMSYHUDFM-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
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	1.7
logP	1.8672
PSA	65.72
MR	66.9454
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.93487
PM7_Total_Energy_ev	-4104.48333
PM7_Electronic_Energy_ev	-23792.59144
PM7_Dipole_Debye	7.63253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	278.65
PM7_COSMO_Volue_cubic_ang	309.87
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.3570200052301256
OPENEYE_Name	6-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione
SMILES	c1cc(ccc1CCc2cc(=O)c(=O)[nH][nH]2)C(F)(F)F
Canonical_SMILES	O=c1[nH][nH]c(cc1=O)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/h17-18H
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;;s7;d7;s8;s5;s9s11;s6;s9;s10s14;d10;d8;s13;s13;s13;s1;s2;s3;s4;s7;s11;s11;s12;s12;s14;s15;/rC:-3.4655,1.9926,0;-2.6024,3.4976,0;-4.3375,2.4926,0;-3.4744,3.9977,0;-2.6024,2.4976,0;-4.3464,3.4977,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-1.7349,2.0001,0;-.8675,1.5026,0;-5.2138,3.9952,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,-1.4976,0;-5.7113,3.1278,0;-4.7163,4.8627,0;-6.0813,4.4927,0;-3.4634,1.4926,0;-2.1697,3.7482,0;-4.7691,2.2401,0;-3.4743,4.4977,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,2.0126,0;2.1685,1.2538,0;
Duplicates	DB16067_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16067_t1.sdf