CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06885 (6211)

Formula C₁₁H₁₀F₃NO₃

MW 261.2

InChIKey NBNFAYOWJREHBN-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.5306

PSA 58.89

MR 57.3728

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.47544

PM7_Total_Energy_ev -3954.30487

PM7_Electronic_Energy_ev -21023.16049

PM7_Dipole_Debye 3.02668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 269.24

PM7_COSMO_Volue_cubic_ang 276.31

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 3.418710289017341

OPENEYE_Name 3-[(~{E})-[2-(trifluoromethyl)phenyl]methyleneamino]oxypropanoic acid

SMILES c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F

Canonical_SMILES OC(=O)CCO/N=C/c1ccccc1C(F)(F)F

InChI 1/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/f/h16H

InChI_3D 1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+

AuxInfo 1/1/N:1,2,3,4,9,10,7,5,6,8,11,16,17,18,12,13,14,15/E:(12,13,14)(16,17)/F:1,2,3,4,9,10,7,5,6,8,11,16,17,18,12,14,13,15/E:(12,13,14)/rA:28nCCCCCCCCCCCNOOOFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s6;w7;d8;s8;s10s12;s11;s11;s11;s1;s2;s3;s4;s7;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;6.7113,.8605,0;5.8468,1.363,0;4.9822,1.8656,0;0,3.0104,0;3.2502,1.8707,0;7.5788,1.3579,0;6.7084,-.1395,0;4.1177,2.3681,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3871,2.8732,0;6.098,1.7953,0;5.5955,.9307,0;5.2335,2.2978,0;4.7309,1.4333,0;7.1406,-.3908,0;

Duplicates DB06885

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06885.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06885.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06885.sdf

Formula	C₁₁H₁₀F₃NO₃
MW	261.2
InChIKey	NBNFAYOWJREHBN-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.5306
PSA	58.89
MR	57.3728
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.47544
PM7_Total_Energy_ev	-3954.30487
PM7_Electronic_Energy_ev	-21023.16049
PM7_Dipole_Debye	3.02668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	269.24
PM7_COSMO_Volue_cubic_ang	276.31
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	3.418710289017341
OPENEYE_Name	3-[(~{E})-[2-(trifluoromethyl)phenyl]methyleneamino]oxypropanoic acid
SMILES	c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)CCO/N=C/c1ccccc1C(F)(F)F
InChI	1/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/f/h16H
InChI_3D	1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
AuxInfo	1/1/N:1,2,3,4,9,10,7,5,6,8,11,16,17,18,12,13,14,15/E:(12,13,14)(16,17)/F:1,2,3,4,9,10,7,5,6,8,11,16,17,18,12,14,13,15/E:(12,13,14)/rA:28nCCCCCCCCCCCNOOOFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s6;w7;d8;s8;s10s12;s11;s11;s11;s1;s2;s3;s4;s7;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;6.7113,.8605,0;5.8468,1.363,0;4.9822,1.8656,0;0,3.0104,0;3.2502,1.8707,0;7.5788,1.3579,0;6.7084,-.1395,0;4.1177,2.3681,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3871,2.8732,0;6.098,1.7953,0;5.5955,.9307,0;5.2335,2.2978,0;4.7309,1.4333,0;7.1406,-.3908,0;
Duplicates	DB06885
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06885.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06885.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06885.sdf