CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08176 (7746)

Formula C₁₁H₁₂FN

MW 177.22

InChIKey CFVUPEQWSFCCFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.0638

PSA 23.85

MR 53.7107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.74466

PM7_Total_Energy_ev -2163.70562

PM7_Electronic_Energy_ev -11262.66595

PM7_Dipole_Debye 4.34686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 223.36

PM7_COSMO_Volue_cubic_ang 233.67

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.657857018687527

OPENEYE_Name 4-(4-fluorophenyl)-2-methylene-butan-1-imine

SMILES c1cc(ccc1CCC(=C)C=N)F

Canonical_SMILES N=CC(=C)CCc1ccc(cc1)F

InChI 1/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2

InChI_3D 1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2/b13-8+

AuxInfo 1/0/N:7,11,10,1,2,3,4,8,9,5,6,13,12/E:(4,5)(6,7)/rA:25nCCCCCCCCCCCNFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;s5;s9s10;w8;s6;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-.866,-3.5,0;0,-3,0;0,-1,0;0,-2,0;-.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-3.25,0;.866,-4,0;-1.299,-3.25,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-1.299,-4.75,0;

Duplicates DB08176

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08176.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08176.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08176.sdf

Formula	C₁₁H₁₂FN
MW	177.22
InChIKey	CFVUPEQWSFCCFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.0638
PSA	23.85
MR	53.7107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.74466
PM7_Total_Energy_ev	-2163.70562
PM7_Electronic_Energy_ev	-11262.66595
PM7_Dipole_Debye	4.34686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	223.36
PM7_COSMO_Volue_cubic_ang	233.67
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.657857018687527
OPENEYE_Name	4-(4-fluorophenyl)-2-methylene-butan-1-imine
SMILES	c1cc(ccc1CCC(=C)C=N)F
Canonical_SMILES	N=CC(=C)CCc1ccc(cc1)F
InChI	1/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2
InChI_3D	1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2/b13-8+
AuxInfo	1/0/N:7,11,10,1,2,3,4,8,9,5,6,13,12/E:(4,5)(6,7)/rA:25nCCCCCCCCCCCNFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;s5;s9s10;w8;s6;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-.866,-3.5,0;0,-3,0;0,-1,0;0,-2,0;-.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-3.25,0;.866,-4,0;-1.299,-3.25,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-1.299,-4.75,0;
Duplicates	DB08176
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08176.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08176.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08176.sdf