CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42484 (13131)

Formula C₁₀H₁₁F₂NO

MW 199.2

InChIKey CGDCREPVVSVRFJ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

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 1.81

logP 2.0013

PSA 29.1

MR 48.9327

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.76738

PM7_Total_Energy_ev -2789.64227

PM7_Electronic_Energy_ev -14324.7113

PM7_Dipole_Debye 2.76578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 219.87

PM7_COSMO_Volue_cubic_ang 238.34

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 9.723

PM7_Global_Hardness_ev 4.8615

PM7_Global_Softness_ev 0.20569782988789467

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.215375

PM7_Electrophilicity_ev 2.340601691864651

OPENEYE_Name 2,2-difluoro-~{N}-(2-phenylethyl)acetamide

SMILES c1ccc(cc1)CCNC(=O)C(F)F

Canonical_SMILES O=C(C(F)F)NCCc1ccccc1

InChI 1/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,13,14,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:25nCCCCCCCCCCNOFFHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7;s7s9;d7;s10;s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;-1.7321,5.0104,0;-1.866,6.5104,0;.134,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.866,7.0104,0;.433,5.2604,0;

Duplicates ChEBI42484

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42484.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42484.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42484.sdf

Formula	C₁₀H₁₁F₂NO
MW	199.2
InChIKey	CGDCREPVVSVRFJ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
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	1.81
logP	2.0013
PSA	29.1
MR	48.9327
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.76738
PM7_Total_Energy_ev	-2789.64227
PM7_Electronic_Energy_ev	-14324.7113
PM7_Dipole_Debye	2.76578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	219.87
PM7_COSMO_Volue_cubic_ang	238.34
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	9.723
PM7_Global_Hardness_ev	4.8615
PM7_Global_Softness_ev	0.20569782988789467
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.215375
PM7_Electrophilicity_ev	2.340601691864651
OPENEYE_Name	2,2-difluoro-~{N}-(2-phenylethyl)acetamide
SMILES	c1ccc(cc1)CCNC(=O)C(F)F
Canonical_SMILES	O=C(C(F)F)NCCc1ccccc1
InChI	1/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,13,14,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:25nCCCCCCCCCCNOFFHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7;s7s9;d7;s10;s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;0,5.0104,0;-1.7321,5.0104,0;-1.866,6.5104,0;.134,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.866,7.0104,0;.433,5.2604,0;
Duplicates	ChEBI42484
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42484.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42484.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42484.sdf