CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189411 (103644)

Formula C₁₄H₁₂FNO

MW 229.25

InChIKey JORMZLCKCZMVJM-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.5241

PSA 29.1

MR 66.1487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.10055

PM7_Total_Energy_ev -2828.88378

PM7_Electronic_Energy_ev -16122.35681

PM7_Dipole_Debye 4.70671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 262.27

PM7_COSMO_Volue_cubic_ang 274.87

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.6083987961095954

OPENEYE_Name ~{N}-[4-(4-fluorophenyl)phenyl]acetamide

SMILES c1cc(ccc1c2ccc(cc2)F)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)c1ccc(cc1)F

InChI 1/C14H12FNO/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H12FNO/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,1H3,(H,16,17)

AuxInfo 1/1/N:14,3,4,1,2,7,8,5,6,13,10,9,12,11,17,15,16/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNOFHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;s13;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-.866,4.2604,0;-1.7321,3.7604,0;0,3.7604,0;-.866,5.2604,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.433,4.0104,0;

Duplicates ChEBI189411

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189411.sdf

Formula	C₁₄H₁₂FNO
MW	229.25
InChIKey	JORMZLCKCZMVJM-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.5241
PSA	29.1
MR	66.1487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.10055
PM7_Total_Energy_ev	-2828.88378
PM7_Electronic_Energy_ev	-16122.35681
PM7_Dipole_Debye	4.70671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	262.27
PM7_COSMO_Volue_cubic_ang	274.87
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.6083987961095954
OPENEYE_Name	~{N}-[4-(4-fluorophenyl)phenyl]acetamide
SMILES	c1cc(ccc1c2ccc(cc2)F)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)c1ccc(cc1)F
InChI	1/C14H12FNO/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H12FNO/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,1H3,(H,16,17)
AuxInfo	1/1/N:14,3,4,1,2,7,8,5,6,13,10,9,12,11,17,15,16/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNOFHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;s13;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;-.866,4.2604,0;-1.7321,3.7604,0;0,3.7604,0;-.866,5.2604,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.433,4.0104,0;
Duplicates	ChEBI189411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189411.sdf