CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112278 (13446)

Formula C₁₃H₁₀F₃NO₃

MW 285.23

InChIKey DGFCQVSCSIBMIQ-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.6805

PSA 66.4

MR 63.8475

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.0363

PM7_Total_Energy_ev -4200.60763

PM7_Electronic_Energy_ev -24354.40822

PM7_Dipole_Debye 5.29994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -1.403

PM7_COSMO_Area_square_ang 270.66

PM7_COSMO_Volue_cubic_ang 291.99

PM7_Electron_Affinity_ev 1.403

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 3.6376609209864115

OPENEYE_Name 2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid

SMILES c1cc(c(c(c1NC(=O)C2=C(CCC2)C(=O)O)F)F)F

Canonical_SMILES O=C(C1=C(CCC1)C(=O)O)Nc1ccc(c(c1F)F)F

InChI 1/C13H10F3NO3/c14-8-4-5-9(11(16)10(8)15)17-12(18)6-2-1-3-7(6)13(19)20/h4-5H,1-3H2,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C13H10F3NO3/c14-8-4-5-9(11(16)10(8)15)17-12(18)6-2-1-3-7(6)13(19)20/h4-5H,1-3H2,(H,17,18)(H,19,20)

AuxInfo 1/1/N:13,11,12,2,1,7,8,4,3,6,5,9,10,18,20,19,14,15,16,17/E:(19,20)/F:13,11,12,2,1,7,8,4,3,6,5,9,10,18,20,19,14,15,17,16/rA:30nCCCCCCCCCCCCCNOOOFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s7;s8;s11s12;s3s9;d9;d10;s10;s4;s5;s6;s1;s2;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;4.3798,.4008,0;2.5995,.495,0;4.5893,1.3786,0;3.567,-1.0027,0;5.0467,-.3444,0;4.5493,-1.2122,0;1.7328,-.0038,0;2.601,1.495,0;5.5409,1.686,0;3.8473,2.0489,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;3.514,-1.4999,0;3.067,-1.0017,0;5.3817,.0269,0;5.4516,-.6378,0;5.0065,-1.4147,0;4.3951,-1.6878,0;1.7321,-.5038,0;3.952,2.5378,0;

Duplicates CHEMBL112278

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112278.sdf

Formula	C₁₃H₁₀F₃NO₃
MW	285.23
InChIKey	DGFCQVSCSIBMIQ-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.6805
PSA	66.4
MR	63.8475
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.0363
PM7_Total_Energy_ev	-4200.60763
PM7_Electronic_Energy_ev	-24354.40822
PM7_Dipole_Debye	5.29994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-1.403
PM7_COSMO_Area_square_ang	270.66
PM7_COSMO_Volue_cubic_ang	291.99
PM7_Electron_Affinity_ev	1.403
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	3.6376609209864115
OPENEYE_Name	2-[(2,3,4-trifluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid
SMILES	c1cc(c(c(c1NC(=O)C2=C(CCC2)C(=O)O)F)F)F
Canonical_SMILES	O=C(C1=C(CCC1)C(=O)O)Nc1ccc(c(c1F)F)F
InChI	1/C13H10F3NO3/c14-8-4-5-9(11(16)10(8)15)17-12(18)6-2-1-3-7(6)13(19)20/h4-5H,1-3H2,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C13H10F3NO3/c14-8-4-5-9(11(16)10(8)15)17-12(18)6-2-1-3-7(6)13(19)20/h4-5H,1-3H2,(H,17,18)(H,19,20)
AuxInfo	1/1/N:13,11,12,2,1,7,8,4,3,6,5,9,10,18,20,19,14,15,16,17/E:(19,20)/F:13,11,12,2,1,7,8,4,3,6,5,9,10,18,20,19,14,15,17,16/rA:30nCCCCCCCCCCCCCNOOOFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s7;s8;s11s12;s3s9;d9;d10;s10;s4;s5;s6;s1;s2;s11;s11;s12;s12;s13;s13;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4648,-.0063,0;4.3798,.4008,0;2.5995,.495,0;4.5893,1.3786,0;3.567,-1.0027,0;5.0467,-.3444,0;4.5493,-1.2122,0;1.7328,-.0038,0;2.601,1.495,0;5.5409,1.686,0;3.8473,2.0489,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;3.514,-1.4999,0;3.067,-1.0017,0;5.3817,.0269,0;5.4516,-.6378,0;5.0065,-1.4147,0;4.3951,-1.6878,0;1.7321,-.5038,0;3.952,2.5378,0;
Duplicates	CHEMBL112278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112278.sdf