CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112283 (13452)

Formula C₁₃H₁₁F₂NO₃

MW 267.23

InChIKey FGJDJLGZQXEQQV-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

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

logP 2.5414

PSA 66.4

MR 63.8895

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.16698

PM7_Total_Energy_ev -3748.45243

PM7_Electronic_Energy_ev -22452.09702

PM7_Dipole_Debye 2.92003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 262.4

PM7_COSMO_Volue_cubic_ang 282.51

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.2890931274276407

OPENEYE_Name 2-[(2,6-difluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid

SMILES c1cc(c(c(c1)F)NC(=O)C2=C(CCC2)C(=O)O)F

Canonical_SMILES O=C(C1=C(CCC1)C(=O)O)Nc1c(F)cccc1F

InChI 1/C13H11F2NO3/c14-9-5-2-6-10(15)11(9)16-12(17)7-3-1-4-8(7)13(18)19/h2,5-6H,1,3-4H2,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C13H11F2NO3/c14-9-5-2-6-10(15)11(9)16-12(17)7-3-1-4-8(7)13(18)19/h2,5-6H,1,3-4H2,(H,16,17)(H,18,19)

AuxInfo 1/1/N:13,1,11,12,2,3,7,8,5,6,4,9,10,18,19,14,15,16,17/E:(5,6)(9,10)(14,15)(18,19)/F:13,1,11,12,2,3,7,8,5,6,4,9,10,18,19,14,15,17,16/E:(5,6)(9,10)(14,15)/rA:30nCCCCCCCCCCCCCNOOOFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s8;s7;s8;s11s12;s4s9;d9;d10;s10;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6054,3.4976,0;2.7119,4.4933,0;1.7379,3.0001,0;1.9709,5.1648,0;3.5188,3.0864,0;3.691,4.6969,0;4.1925,3.8314,0;1.735,2.0001,0;.8734,3.5027,0;2.1818,6.1423,0;1.0189,4.8587,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.9225,2.7914,0;3.2673,2.6543,0;3.5377,5.1728,0;4.1479,4.9,0;4.5969,4.1255,0;4.5268,3.4595,0;2.1673,1.7489,0;.6483,5.1945,0;

Duplicates CHEMBL112283

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112283.sdf

Formula	C₁₃H₁₁F₂NO₃
MW	267.23
InChIKey	FGJDJLGZQXEQQV-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
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
logP	2.5414
PSA	66.4
MR	63.8895
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.16698
PM7_Total_Energy_ev	-3748.45243
PM7_Electronic_Energy_ev	-22452.09702
PM7_Dipole_Debye	2.92003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	262.4
PM7_COSMO_Volue_cubic_ang	282.51
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.2890931274276407
OPENEYE_Name	2-[(2,6-difluorophenyl)carbamoyl]cyclopentene-1-carboxylic acid
SMILES	c1cc(c(c(c1)F)NC(=O)C2=C(CCC2)C(=O)O)F
Canonical_SMILES	O=C(C1=C(CCC1)C(=O)O)Nc1c(F)cccc1F
InChI	1/C13H11F2NO3/c14-9-5-2-6-10(15)11(9)16-12(17)7-3-1-4-8(7)13(18)19/h2,5-6H,1,3-4H2,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C13H11F2NO3/c14-9-5-2-6-10(15)11(9)16-12(17)7-3-1-4-8(7)13(18)19/h2,5-6H,1,3-4H2,(H,16,17)(H,18,19)
AuxInfo	1/1/N:13,1,11,12,2,3,7,8,5,6,4,9,10,18,19,14,15,16,17/E:(5,6)(9,10)(14,15)(18,19)/F:13,1,11,12,2,3,7,8,5,6,4,9,10,18,19,14,15,17,16/E:(5,6)(9,10)(14,15)/rA:30nCCCCCCCCCCCCCNOOOFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s8;s7;s8;s11s12;s4s9;d9;d10;s10;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6054,3.4976,0;2.7119,4.4933,0;1.7379,3.0001,0;1.9709,5.1648,0;3.5188,3.0864,0;3.691,4.6969,0;4.1925,3.8314,0;1.735,2.0001,0;.8734,3.5027,0;2.1818,6.1423,0;1.0189,4.8587,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.9225,2.7914,0;3.2673,2.6543,0;3.5377,5.1728,0;4.1479,4.9,0;4.5969,4.1255,0;4.5268,3.4595,0;2.1673,1.7489,0;.6483,5.1945,0;
Duplicates	CHEMBL112283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112283.sdf