CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191060_s0 (104919)

Formula C₁₁H₁₂FNO₃

MW 225.22

InChIKey ZKZPFAQDTBSPJH-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 0.57

logP 1.3484

PSA 66.4

MR 55.3675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.63308

PM7_Total_Energy_ev -3051.55775

PM7_Electronic_Energy_ev -17565.78011

PM7_Dipole_Debye 4.07788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 241.04

PM7_COSMO_Volue_cubic_ang 262.74

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 9.474

PM7_Global_Hardness_ev 4.737

PM7_Global_Softness_ev 0.21110407430863415

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -1.18425

PM7_Electrophilicity_ev 2.8695161494616848

OPENEYE_Name (2~{R})-2-acetamido-3-(2-fluorophenyl)propanoic acid

SMILES c1ccc(c(c1)CC(C(=O)O)NC(=O)C)F

Canonical_SMILES CC(=O)N[C@@H](C(=O)O)Cc1ccccc1F

InChI 1/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1

AuxInfo 1/1/N:9,1,2,3,4,10,7,5,6,11,8,16,12,13,14,15/E:(15,16)/F:9,1,2,3,4,10,7,5,6,11,8,16,12,13,15,14/rA:28cCCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s5;s8s10;s7s11;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.0999,1.6271,0;2.1051,3.3651,0;4.5974,.7596,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;4.6025,2.4917,0;2.6076,4.2296,0;1.1051,3.368,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.0311,1.0084,0;4.1636,.5109,0;4.8461,.3259,0;1.9837,1.5664,0;1.4863,2.4339,0;3.0362,2.7463,0;2.8487,1.1978,0;.8563,3.8018,0;

Duplicates ChEBI191060_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191060_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191060_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191060_s0.sdf

Formula	C₁₁H₁₂FNO₃
MW	225.22
InChIKey	ZKZPFAQDTBSPJH-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	0.57
logP	1.3484
PSA	66.4
MR	55.3675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.63308
PM7_Total_Energy_ev	-3051.55775
PM7_Electronic_Energy_ev	-17565.78011
PM7_Dipole_Debye	4.07788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	241.04
PM7_COSMO_Volue_cubic_ang	262.74
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	9.474
PM7_Global_Hardness_ev	4.737
PM7_Global_Softness_ev	0.21110407430863415
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-1.18425
PM7_Electrophilicity_ev	2.8695161494616848
OPENEYE_Name	(2~{R})-2-acetamido-3-(2-fluorophenyl)propanoic acid
SMILES	c1ccc(c(c1)CC(C(=O)O)NC(=O)C)F
Canonical_SMILES	CC(=O)N[C@@H](C(=O)O)Cc1ccccc1F
InChI	1/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1
AuxInfo	1/1/N:9,1,2,3,4,10,7,5,6,11,8,16,12,13,14,15/E:(15,16)/F:9,1,2,3,4,10,7,5,6,11,8,16,12,13,15,14/rA:28cCCCCCCCCCCCNOOOFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s5;s8s10;s7s11;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.0999,1.6271,0;2.1051,3.3651,0;4.5974,.7596,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;4.6025,2.4917,0;2.6076,4.2296,0;1.1051,3.368,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.0311,1.0084,0;4.1636,.5109,0;4.8461,.3259,0;1.9837,1.5664,0;1.4863,2.4339,0;3.0362,2.7463,0;2.8487,1.1978,0;.8563,3.8018,0;
Duplicates	ChEBI191060_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191060_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191060_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191060_s0.sdf