CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183740_t0 (98519)

Formula C₁₃H₁₁FN₂O

MW 230.24

InChIKey HZBHZVSXZFCDJC-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 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.69718

PSA 52.89

MR 61.9087

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.46226

PM7_Total_Energy_ev -2876.73247

PM7_Electronic_Energy_ev -16061.74288

PM7_Dipole_Debye 2.18198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 266.6

PM7_COSMO_Volue_cubic_ang 279.32

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 3.462130543099153

OPENEYE_Name (~{E})-2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile

SMILES C(#N)C(=CNc1ccc(cc1)F)C(=O)C2CC2

Canonical_SMILES N#C/C(=CNc1ccc(cc1)F)/C(=O)C1CC1

InChI 1/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-9,16H,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/h3-6,8-9,16H,1-2H2/b10-8+

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:28nCCCCCCCCCCCCCNNOFHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s1w8;s9;;s11;s10s11s12;t1;s6s8;d10;s7;s2;s3;s4;s5;s8;s11;s11;s12;s12;s13;s15;/rC:1.7321,-3,0;-.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;0,-3,0;-.9865,-4.1747,0;-.344,-4.941,0;0,-4,0;2.5981,-3.5,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-1.4195,-4.4247,0;-1.1577,-3.7049,0;.0887,-5.1914,0;-.6657,-5.3238,0;.4923,-4.0872,0;-.433,-1.25,0;

Duplicates ChEBI183740_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t0.sdf

Formula	C₁₃H₁₁FN₂O
MW	230.24
InChIKey	HZBHZVSXZFCDJC-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	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.69718
PSA	52.89
MR	61.9087
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.46226
PM7_Total_Energy_ev	-2876.73247
PM7_Electronic_Energy_ev	-16061.74288
PM7_Dipole_Debye	2.18198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	266.6
PM7_COSMO_Volue_cubic_ang	279.32
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	3.462130543099153
OPENEYE_Name	(~{E})-2-(cyclopropanecarbonyl)-3-(4-fluoroanilino)prop-2-enenitrile
SMILES	C(#N)C(=CNc1ccc(cc1)F)C(=O)C2CC2
Canonical_SMILES	N#C/C(=CNc1ccc(cc1)F)/C(=O)C1CC1
InChI	1/C13H11FN2O/c14-11-3-5-12(6-4-11)16-8-10(7-15)13(17)9-1-2-9/h3-6,8-9,16H,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/h3-6,8-9,16H,1-2H2/b10-8+
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:28nCCCCCCCCCCCCCNNOFHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;s1w8;s9;;s11;s10s11s12;t1;s6s8;d10;s7;s2;s3;s4;s5;s8;s11;s11;s12;s12;s13;s15;/rC:1.7321,-3,0;-.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;0,-3,0;-.9865,-4.1747,0;-.344,-4.941,0;0,-4,0;2.5981,-3.5,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-1.4195,-4.4247,0;-1.1577,-3.7049,0;.0887,-5.1914,0;-.6657,-5.3238,0;.4923,-4.0872,0;-.433,-1.25,0;
Duplicates	ChEBI183740_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183740_t0.sdf