CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13957 (11729)

Formula C₁₈H₁₇F₃N₂O₂

MW 350.34

InChIKey HYMZAYGFKNNHDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 4.2414

PSA 41.9

MR 90.443

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.10839

PM7_Total_Energy_ev -4799.24928

PM7_Electronic_Energy_ev -33434.56217

PM7_Dipole_Debye 7.12633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 351.78

PM7_COSMO_Volue_cubic_ang 402.5

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.1241154815935452

OPENEYE_Name ~{N}-(2,4-dimethylphenyl)-2,2,2-trifluoro-~{N}-[(~{E})-(3-methoxyphenyl)methyleneamino]acetamide

SMILES c1cc(cc(c1)OC)C=NN(c2ccc(cc2C)C)C(=O)C(F)(F)F

Canonical_SMILES COc1cccc(c1)/C=N/N(C(=O)C(F)(F)F)c1ccc(cc1C)C

InChI 1/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3

InChI_3D 1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+

AuxInfo 1/0/N:15,16,17,1,2,5,3,4,7,6,13,9,10,8,12,11,14,18,23,24,25,19,20,21,22/E:(19,20,21)/rA:42nCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7;s7;s4d10;d5s6;s8;;s9;s10;;s14;w13;s11s14s19;d14;s12s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-.8675,.4975,0;;3.4605,-4.0192,0;3.462,-3.014,0;-.8675,1.5027,0;.8675,1.5027,0;1.7255,-4.0166,0;.8675,.4975,0;2.5923,-4.5154,0;1.727,-3.0114,0;2.5952,-2.505,0;0,2.0104,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5908,-5.5154,0;.8602,-2.5128,0;-.866,3.5104,0;3.4648,-.0063,0;1.7313,-1.0038,0;2.5966,-1.505,0;4.3287,-1.5075,0;0,3.0104,0;4.4648,-.0077,0;2.4648,-.0048,0;3.4663,.9937,0;-1.3001,.2469,0;0,-.5,0;3.8928,-4.2704,0;3.8961,-2.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2925,-4.2666,0;2.1662,.2456,0;2.0908,-5.5147,0;3.0908,-5.5161,0;2.5901,-6.0154,0;1.1095,-2.0794,0;.6108,-2.9461,0;.4268,-2.2634,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates DB13957

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13957.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13957.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13957.sdf

Formula	C₁₈H₁₇F₃N₂O₂
MW	350.34
InChIKey	HYMZAYGFKNNHDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	4.2414
PSA	41.9
MR	90.443
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.10839
PM7_Total_Energy_ev	-4799.24928
PM7_Electronic_Energy_ev	-33434.56217
PM7_Dipole_Debye	7.12633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	351.78
PM7_COSMO_Volue_cubic_ang	402.5
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.1241154815935452
OPENEYE_Name	~{N}-(2,4-dimethylphenyl)-2,2,2-trifluoro-~{N}-[(~{E})-(3-methoxyphenyl)methyleneamino]acetamide
SMILES	c1cc(cc(c1)OC)C=NN(c2ccc(cc2C)C)C(=O)C(F)(F)F
Canonical_SMILES	COc1cccc(c1)/C=N/N(C(=O)C(F)(F)F)c1ccc(cc1C)C
InChI	1/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3
InChI_3D	1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+
AuxInfo	1/0/N:15,16,17,1,2,5,3,4,7,6,13,9,10,8,12,11,14,18,23,24,25,19,20,21,22/E:(19,20,21)/rA:42nCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7;s7;s4d10;d5s6;s8;;s9;s10;;s14;w13;s11s14s19;d14;s12s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-.8675,.4975,0;;3.4605,-4.0192,0;3.462,-3.014,0;-.8675,1.5027,0;.8675,1.5027,0;1.7255,-4.0166,0;.8675,.4975,0;2.5923,-4.5154,0;1.727,-3.0114,0;2.5952,-2.505,0;0,2.0104,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5908,-5.5154,0;.8602,-2.5128,0;-.866,3.5104,0;3.4648,-.0063,0;1.7313,-1.0038,0;2.5966,-1.505,0;4.3287,-1.5075,0;0,3.0104,0;4.4648,-.0077,0;2.4648,-.0048,0;3.4663,.9937,0;-1.3001,.2469,0;0,-.5,0;3.8928,-4.2704,0;3.8961,-2.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2925,-4.2666,0;2.1662,.2456,0;2.0908,-5.5147,0;3.0908,-5.5161,0;2.5901,-6.0154,0;1.1095,-2.0794,0;.6108,-2.9461,0;.4268,-2.2634,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	DB13957
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13957.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13957.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13957.sdf