CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183740_t1 (98520)

Formula C₁₃H₁₁FN₂O

MW 230.24

InChIKey GSMLYAYQCPARRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.64688

PSA 53.22

MR 62.286

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.44859

PM7_Total_Energy_ev -2876.03725

PM7_Electronic_Energy_ev -16201.16454

PM7_Dipole_Debye 4.5545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 266.09

PM7_COSMO_Volue_cubic_ang 281.98

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.8310525316455695

OPENEYE_Name (2~{R})-3-cyclopropyl-2-[(~{E})-(4-fluorophenyl)iminomethyl]-3-oxo-propanenitrile

SMILES C(#N)C(C=Nc1ccc(cc1)F)C(=O)C2CC2

Canonical_SMILES N#C[C@H](C(=O)C1CC1)/C=N/c1ccc(cc1)F

InChI 1/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-10H,1-2H2

InChI_3D 1S/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-10H,1-2H2/b16-8+/t10-/m0/s1

AuxInfo 1/0/N:11,12,4,5,2,3,1,8,13,9,7,6,10,17,14,15,16/E:(1,2)(3,4)(5,6)/rA:28cCCCCCCCCCCCCCNNOFHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s1s8;s9;;s11;s10s11s12;t1;s6w8;d10;s7;s2;s3;s4;s5;s8;s9;s11;s11;s12;s12;s13;/rC:-.134,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;.866,-3.5,0;1.3901,-4.9417,0;2.3749,-4.7684,0;1.7321,-4,0;-1.134,-2.5,0;0,-1,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;1.366,-2.5,0;1.3901,-5.4417,0;.8976,-4.8551,0;2.8082,-4.5189,0;2.5456,-5.2384,0;2.0537,-3.6172,0;

Duplicates ChEBI183740_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t1.sdf

Formula	C₁₃H₁₁FN₂O
MW	230.24
InChIKey	GSMLYAYQCPARRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.64688
PSA	53.22
MR	62.286
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.44859
PM7_Total_Energy_ev	-2876.03725
PM7_Electronic_Energy_ev	-16201.16454
PM7_Dipole_Debye	4.5545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	266.09
PM7_COSMO_Volue_cubic_ang	281.98
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.8310525316455695
OPENEYE_Name	(2~{R})-3-cyclopropyl-2-[(~{E})-(4-fluorophenyl)iminomethyl]-3-oxo-propanenitrile
SMILES	C(#N)C(C=Nc1ccc(cc1)F)C(=O)C2CC2
Canonical_SMILES	N#C[C@H](C(=O)C1CC1)/C=N/c1ccc(cc1)F
InChI	1/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-10H,1-2H2
InChI_3D	1S/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-10H,1-2H2/b16-8+/t10-/m0/s1
AuxInfo	1/0/N:11,12,4,5,2,3,1,8,13,9,7,6,10,17,14,15,16/E:(1,2)(3,4)(5,6)/rA:28cCCCCCCCCCCCCCNNOFHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s1s8;s9;;s11;s10s11s12;t1;s6w8;d10;s7;s2;s3;s4;s5;s8;s9;s11;s11;s12;s12;s13;/rC:-.134,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;.866,-3.5,0;1.3901,-4.9417,0;2.3749,-4.7684,0;1.7321,-4,0;-1.134,-2.5,0;0,-1,0;0,-4,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;1.366,-2.5,0;1.3901,-5.4417,0;.8976,-4.8551,0;2.8082,-4.5189,0;2.5456,-5.2384,0;2.0537,-3.6172,0;
Duplicates	ChEBI183740_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t1.sdf