CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08208 (7776)

Formula C₁₇H₁₃F₃N₂O₃

MW 350.3

InChIKey AMNKRBRQQAMACZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.9464

PSA 70.59

MR 83.8447

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.81681

PM7_Total_Energy_ev -4914.88656

PM7_Electronic_Energy_ev -32694.89084

PM7_Dipole_Debye 1.61672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 348.51

PM7_COSMO_Volue_cubic_ang 388.39

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 3.3603573527491184

OPENEYE_Name 2-(4-ethynyl-2-fluoro-anilino)-3,4-difluoro-~{N}-(2-hydroxyethoxy)benzamide

SMILES C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO

Canonical_SMILES OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)C#C)F)F

InChI 1/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)/f/h22H

InChI_3D 1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)

AuxInfo 1/1/N:1,2,3,4,6,5,16,17,7,8,9,12,13,10,14,11,15,23,24,25,18,19,21,20,22/F:m/rA:38nCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHH/rB:t1;;;d3;d4;;s2s3d7;s4;s5;d9;s6;s7d10;s11d12;s9;;s16;s10s11;s15;d15;s16;s17s19;s12;s13;s14;s1;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s21;/rC:2.5981,-.505,0;1.7328,-.0038,0;;-3.2673,5.6207,0;-.8675,.4975,0;-2.4056,6.1283,0;.8675,1.5027,0;.8675,.4975,0;-3.2643,4.6207,0;-.8675,1.5027,0;-2.3908,4.1232,0;-1.5322,5.6309,0;0,2.0104,0;-1.5203,4.6258,0;-4.1281,4.1168,0;-7.5966,5.1014,0;-6.7283,4.6053,0;-2.3856,2.3732,0;-4.9963,4.613,0;-4.1236,3.1168,0;-8.4648,5.5975,0;-5.8601,4.1091,0;-.6706,6.1385,0;0,3.0104,0;-.6513,4.1309,0;3.0307,-.7556,0;0,-.5,0;-3.7017,5.8681,0;-1.3001,.2469,0;-2.4093,6.6283,0;1.3012,1.7514,0;-7.3485,5.5355,0;-7.8446,4.6673,0;-6.9764,4.1711,0;-6.4803,5.0394,0;-2.8179,2.1219,0;-4.9985,5.113,0;-8.467,6.0975,0;

Duplicates DB08208

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08208.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08208.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08208.sdf

Formula	C₁₇H₁₃F₃N₂O₃
MW	350.3
InChIKey	AMNKRBRQQAMACZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.9464
PSA	70.59
MR	83.8447
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.81681
PM7_Total_Energy_ev	-4914.88656
PM7_Electronic_Energy_ev	-32694.89084
PM7_Dipole_Debye	1.61672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	348.51
PM7_COSMO_Volue_cubic_ang	388.39
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	3.3603573527491184
OPENEYE_Name	2-(4-ethynyl-2-fluoro-anilino)-3,4-difluoro-~{N}-(2-hydroxyethoxy)benzamide
SMILES	C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO
Canonical_SMILES	OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)C#C)F)F
InChI	1/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)/f/h22H
InChI_3D	1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
AuxInfo	1/1/N:1,2,3,4,6,5,16,17,7,8,9,12,13,10,14,11,15,23,24,25,18,19,21,20,22/F:m/rA:38nCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHH/rB:t1;;;d3;d4;;s2s3d7;s4;s5;d9;s6;s7d10;s11d12;s9;;s16;s10s11;s15;d15;s16;s17s19;s12;s13;s14;s1;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s21;/rC:2.5981,-.505,0;1.7328,-.0038,0;;-3.2673,5.6207,0;-.8675,.4975,0;-2.4056,6.1283,0;.8675,1.5027,0;.8675,.4975,0;-3.2643,4.6207,0;-.8675,1.5027,0;-2.3908,4.1232,0;-1.5322,5.6309,0;0,2.0104,0;-1.5203,4.6258,0;-4.1281,4.1168,0;-7.5966,5.1014,0;-6.7283,4.6053,0;-2.3856,2.3732,0;-4.9963,4.613,0;-4.1236,3.1168,0;-8.4648,5.5975,0;-5.8601,4.1091,0;-.6706,6.1385,0;0,3.0104,0;-.6513,4.1309,0;3.0307,-.7556,0;0,-.5,0;-3.7017,5.8681,0;-1.3001,.2469,0;-2.4093,6.6283,0;1.3012,1.7514,0;-7.3485,5.5355,0;-7.8446,4.6673,0;-6.9764,4.1711,0;-6.4803,5.0394,0;-2.8179,2.1219,0;-4.9985,5.113,0;-8.467,6.0975,0;
Duplicates	DB08208
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08208.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08208.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08208.sdf