CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194752 (107934)

Formula C₉H₁₀F₂N₂O

MW 200.19

InChIKey LNBSEAKEFCZOKS-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.83

PSA 46.33

MR 48.6599

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.9334

PM7_Total_Energy_ev -2839.11722

PM7_Electronic_Energy_ev -14559.51286

PM7_Dipole_Debye 5.30725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 212.27

PM7_COSMO_Volue_cubic_ang 220.09

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.533807104660046

OPENEYE_Name 4-(dimethylamino)-3,5-difluoro-benzamide

SMILES c1c(cc(c(c1F)N(C)C)F)C(=O)N

Canonical_SMILES CN(c1c(F)cc(cc1F)C(=O)N)C

InChI 1/C9H10F2N2O/c1-13(2)8-6(10)3-5(9(12)14)4-7(8)11/h3-4H,1-2H3,(H2,12,14)/f/h12H2

InChI_3D 1S/C9H10F2N2O/c1-13(2)8-6(10)3-5(9(12)14)4-7(8)11/h3-4H,1-2H3,(H2,12,14)

AuxInfo 1/1/N:8,9,1,2,3,5,6,4,7,13,14,10,11,12/E:(1,2)(3,4)(6,7)(10,11)/F:m/E:m/rA:24nCCCCCCCCCNNOFFHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;;s7;s4s8s9;d7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.8508,1.9299,0;2.3483,1.0653,0;3.0318,1.2463,0;-1.298,-1.2531,0;-2.164,-1.2544,0;

Duplicates ChEBI194752

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194752.sdf

Formula	C₉H₁₀F₂N₂O
MW	200.19
InChIKey	LNBSEAKEFCZOKS-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.83
PSA	46.33
MR	48.6599
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.9334
PM7_Total_Energy_ev	-2839.11722
PM7_Electronic_Energy_ev	-14559.51286
PM7_Dipole_Debye	5.30725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	212.27
PM7_COSMO_Volue_cubic_ang	220.09
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.533807104660046
OPENEYE_Name	4-(dimethylamino)-3,5-difluoro-benzamide
SMILES	c1c(cc(c(c1F)N(C)C)F)C(=O)N
Canonical_SMILES	CN(c1c(F)cc(cc1F)C(=O)N)C
InChI	1/C9H10F2N2O/c1-13(2)8-6(10)3-5(9(12)14)4-7(8)11/h3-4H,1-2H3,(H2,12,14)/f/h12H2
InChI_3D	1S/C9H10F2N2O/c1-13(2)8-6(10)3-5(9(12)14)4-7(8)11/h3-4H,1-2H3,(H2,12,14)
AuxInfo	1/1/N:8,9,1,2,3,5,6,4,7,13,14,10,11,12/E:(1,2)(3,4)(6,7)(10,11)/F:m/E:m/rA:24nCCCCCCCCCNNOFFHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;;s7;s4s8s9;d7;s5;s6;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.8508,1.9299,0;2.3483,1.0653,0;3.0318,1.2463,0;-1.298,-1.2531,0;-2.164,-1.2544,0;
Duplicates	ChEBI194752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194752.sdf