CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188613 (102919)

Formula C₉H₉F₂NO

MW 185.18

InChIKey OQMUTEILBLNZDX-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

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 1.72

logP 2.0724

PSA 29.1

MR 44.3472

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.31478

PM7_Total_Energy_ev -2639.8304

PM7_Electronic_Energy_ev -12498.78395

PM7_Dipole_Debye 1.85292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 209.19

PM7_COSMO_Volue_cubic_ang 210.74

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 2.8829340601185436

OPENEYE_Name ~{N}-(2,2-difluoroethyl)benzamide

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

Canonical_SMILES FC(CNC(=O)c1ccccc1)F

InChI 1/C9H9F2NO/c10-8(11)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H9F2NO/c10-8(11)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,12,13,10,11/E:(2,3)(4,5)(10,11)/F:m/E:m/rA:22nCCCCCCCCCNOFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s8;d7;s9;s9;s1;s2;s3;s4;s5;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,3.5104,0;.866,3.5104,0;-1.866,5.5104,0;.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,6.0104,0;-1.299,3.2604,0;

Duplicates ChEBI188613

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188613.sdf

Formula	C₉H₉F₂NO
MW	185.18
InChIKey	OQMUTEILBLNZDX-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
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	1.72
logP	2.0724
PSA	29.1
MR	44.3472
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.31478
PM7_Total_Energy_ev	-2639.8304
PM7_Electronic_Energy_ev	-12498.78395
PM7_Dipole_Debye	1.85292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	209.19
PM7_COSMO_Volue_cubic_ang	210.74
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	2.8829340601185436
OPENEYE_Name	~{N}-(2,2-difluoroethyl)benzamide
SMILES	c1ccc(cc1)C(=O)NCC(F)F
Canonical_SMILES	FC(CNC(=O)c1ccccc1)F
InChI	1/C9H9F2NO/c10-8(11)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H9F2NO/c10-8(11)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,12,13,10,11/E:(2,3)(4,5)(10,11)/F:m/E:m/rA:22nCCCCCCCCCNOFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s7s8;d7;s9;s9;s1;s2;s3;s4;s5;s8;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,3.5104,0;.866,3.5104,0;-1.866,5.5104,0;.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,6.0104,0;-1.299,3.2604,0;
Duplicates	ChEBI188613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188613.sdf