CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194741_p0 (107921)

Formula C₁₂H₁₆FN₃

MW 221.28

InChIKey QOAPAPQPNXREAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.13398

PSA 39.06

MR 62.5447

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.99249

PM7_Total_Energy_ev -2713.38151

PM7_Electronic_Energy_ev -16248.38889

PM7_Dipole_Debye 4.31849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 269.43

PM7_COSMO_Volue_cubic_ang 286.01

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.7987435959990243

OPENEYE_Name 2-[3-(dimethylamino)propylamino]-6-fluoro-benzonitrile

SMILES C(#N)c1c(cccc1F)NCCCN(C)C

Canonical_SMILES CN(CCCNc1cccc(c1C#N)F)C

InChI 1/C12H16FN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3

InChI_3D 1S/C12H16FN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3

AuxInfo 1/0/N:8,9,2,10,4,3,11,12,1,5,7,6,16,13,14,15/E:(1,2)/rA:32nCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHH/rB:;d2;s2;s1;s3d5;d4s5;;;;s10;s10;t1;s6s11;s8s9s12;s7;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.2012,2.9912,0;6.0651,1.49,0;3.4663,.9937,0;2.5995,.495,0;4.333,1.4925,0;2.6025,2.4976,0;1.7328,-.0038,0;5.1998,1.9912,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.7012,2.9919,0;5.7012,2.9905,0;5.202,3.4912,0;6.3157,1.9226,0;5.8145,1.0573,0;6.4977,1.2393,0;3.2169,1.4271,0;3.7157,.5604,0;2.3502,.9284,0;2.8489,.0616,0;4.0837,1.9258,0;4.5824,1.0591,0;1.7321,-.5038,0;

Duplicates ChEBI194741_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p0.sdf

Formula	C₁₂H₁₆FN₃
MW	221.28
InChIKey	QOAPAPQPNXREAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.13398
PSA	39.06
MR	62.5447
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.99249
PM7_Total_Energy_ev	-2713.38151
PM7_Electronic_Energy_ev	-16248.38889
PM7_Dipole_Debye	4.31849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	269.43
PM7_COSMO_Volue_cubic_ang	286.01
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.7987435959990243
OPENEYE_Name	2-[3-(dimethylamino)propylamino]-6-fluoro-benzonitrile
SMILES	C(#N)c1c(cccc1F)NCCCN(C)C
Canonical_SMILES	CN(CCCNc1cccc(c1C#N)F)C
InChI	1/C12H16FN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3
InChI_3D	1S/C12H16FN3/c1-16(2)8-4-7-15-12-6-3-5-11(13)10(12)9-14/h3,5-6,15H,4,7-8H2,1-2H3
AuxInfo	1/0/N:8,9,2,10,4,3,11,12,1,5,7,6,16,13,14,15/E:(1,2)/rA:32nCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHH/rB:;d2;s2;s1;s3d5;d4s5;;;;s10;s10;t1;s6s11;s8s9s12;s7;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.2012,2.9912,0;6.0651,1.49,0;3.4663,.9937,0;2.5995,.495,0;4.333,1.4925,0;2.6025,2.4976,0;1.7328,-.0038,0;5.1998,1.9912,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.7012,2.9919,0;5.7012,2.9905,0;5.202,3.4912,0;6.3157,1.9226,0;5.8145,1.0573,0;6.4977,1.2393,0;3.2169,1.4271,0;3.7157,.5604,0;2.3502,.9284,0;2.8489,.0616,0;4.0837,1.9258,0;4.5824,1.0591,0;1.7321,-.5038,0;
Duplicates	ChEBI194741_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p0.sdf