CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14969 (12148)

Formula C₁₉H₁₃F₂NO₃

MW 341.32

InChIKey FBCQEUMZZNVQKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.3545

PSA 60.77

MR 89.7575

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.75418

PM7_Total_Energy_ev -4511.7105

PM7_Electronic_Energy_ev -31051.87709

PM7_Dipole_Debye 3.06609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 326.79

PM7_COSMO_Volue_cubic_ang 374.69

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.937360286720322

OPENEYE_Name 3-fluoro-~{N}-(4-fluorophenyl)-4-hydroxy-~{N}-(4-hydroxyphenyl)benzamide

SMILES c1cc(c(cc1C(=O)N(c2ccc(cc2)O)c3ccc(cc3)F)F)O

Canonical_SMILES Oc1ccc(cc1)N(C(=O)c1ccc(c(c1)F)O)c1ccc(cc1)F

InChI 1/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H

InChI_3D 1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H

AuxInfo 1/0/N:1,9,10,4,5,2,3,7,8,6,11,12,17,14,13,15,18,16,19,24,25,20,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s7d8;s6;s9d10;s11d16;s12;s13s14s19;d19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;/rC:;1.7353,2.7437,0;3.4703,2.7412,0;4.3302,.495,0;3.4605,-1.0063,0;-.8675,.4975,0;1.7368,3.7489,0;3.4718,3.7464,0;5.2,-.0089,0;4.3303,-1.5102,0;.8675,1.5027,0;.8675,.4975,0;2.6021,2.245,0;3.4648,-.0063,0;2.605,4.2554,0;-.8675,1.5027,0;5.2044,-1.014,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;2.6065,5.2554,0;-1.735,2.0001,0;6.0697,-1.5152,0;0,3.0104,0;0,-.5,0;1.3023,2.4937,0;3.9026,2.49,0;4.3302,.995,0;3.0268,-1.255,0;-1.3001,.2469,0;1.3034,3.9983,0;3.9059,3.9945,0;5.6326,.2418,0;4.3281,-2.0101,0;1.3012,1.7514,0;2.1738,5.506,0;-2.1673,1.7489,0;

Duplicates DB14969

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14969.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14969.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14969.sdf

Formula	C₁₉H₁₃F₂NO₃
MW	341.32
InChIKey	FBCQEUMZZNVQKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.3545
PSA	60.77
MR	89.7575
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.75418
PM7_Total_Energy_ev	-4511.7105
PM7_Electronic_Energy_ev	-31051.87709
PM7_Dipole_Debye	3.06609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	326.79
PM7_COSMO_Volue_cubic_ang	374.69
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.937360286720322
OPENEYE_Name	3-fluoro-~{N}-(4-fluorophenyl)-4-hydroxy-~{N}-(4-hydroxyphenyl)benzamide
SMILES	c1cc(c(cc1C(=O)N(c2ccc(cc2)O)c3ccc(cc3)F)F)O
Canonical_SMILES	Oc1ccc(cc1)N(C(=O)c1ccc(c(c1)F)O)c1ccc(cc1)F
InChI	1/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H
InChI_3D	1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H
AuxInfo	1/0/N:1,9,10,4,5,2,3,7,8,6,11,12,17,14,13,15,18,16,19,24,25,20,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s7d8;s6;s9d10;s11d16;s12;s13s14s19;d19;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;/rC:;1.7353,2.7437,0;3.4703,2.7412,0;4.3302,.495,0;3.4605,-1.0063,0;-.8675,.4975,0;1.7368,3.7489,0;3.4718,3.7464,0;5.2,-.0089,0;4.3303,-1.5102,0;.8675,1.5027,0;.8675,.4975,0;2.6021,2.245,0;3.4648,-.0063,0;2.605,4.2554,0;-.8675,1.5027,0;5.2044,-1.014,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;2.6065,5.2554,0;-1.735,2.0001,0;6.0697,-1.5152,0;0,3.0104,0;0,-.5,0;1.3023,2.4937,0;3.9026,2.49,0;4.3302,.995,0;3.0268,-1.255,0;-1.3001,.2469,0;1.3034,3.9983,0;3.9059,3.9945,0;5.6326,.2418,0;4.3281,-2.0101,0;1.3012,1.7514,0;2.1738,5.506,0;-2.1673,1.7489,0;
Duplicates	DB14969
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14969.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14969.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14969.sdf