CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194741_p7 (107922)

Formula C₁₂H₁₇FN₃

MW 222.29

InChIKey QOAPAPQPNXREAZ-VMXWBJOJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 0.71688

PSA 40.26

MR 63.8024

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.07663

PM7_Total_Energy_ev -2720.32762

PM7_Electronic_Energy_ev -17034.66522

PM7_Dipole_Debye 15.98574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.8

PM7_LUMO_Energy_ev -4.026

PM7_COSMO_Area_square_ang 260.53

PM7_COSMO_Volue_cubic_ang 291.35

PM7_Electron_Affinity_ev 4.026

PM7_Ionization_Energy_ev 11.8

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -7.913

PM7_Electronigativity_ev 7.913

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 8.0544853357345

OPENEYE_Name 3-(2-cyano-3-fluoro-anilino)propyl-dimethyl-ammonium

SMILES C(#N)c1c(cccc1F)NCCC[NH+](C)C

Canonical_SMILES N#Cc1c(NCCC[NH+](C)C)cccc1F

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/p+1/fC12H17FN3/h16H/q+1

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/p+1

AuxInfo 1/1/N:8,9,2,10,4,3,11,12,1,5,7,6,16,13,14,15/E:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHH/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;s15;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.727,-4.0023,0;1.7255,-5.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;1.7284,-3.0038,0;2.6025,2.4976,0;1.7328,-.0038,0;1.727,-4.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.7277,-3.5023,0;.7263,-4.5023,0;.227,-4.0016,0;1.2255,-5.003,0;2.2255,-5.0045,0;1.7248,-5.5037,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.1662,.2456,0;2.227,-4.0045,0;

Duplicates ChEBI194741_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p7.sdf

Formula	C₁₂H₁₇FN₃
MW	222.29
InChIKey	QOAPAPQPNXREAZ-VMXWBJOJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	0.71688
PSA	40.26
MR	63.8024
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.07663
PM7_Total_Energy_ev	-2720.32762
PM7_Electronic_Energy_ev	-17034.66522
PM7_Dipole_Debye	15.98574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.8
PM7_LUMO_Energy_ev	-4.026
PM7_COSMO_Area_square_ang	260.53
PM7_COSMO_Volue_cubic_ang	291.35
PM7_Electron_Affinity_ev	4.026
PM7_Ionization_Energy_ev	11.8
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-7.913
PM7_Electronigativity_ev	7.913
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	8.0544853357345
OPENEYE_Name	3-(2-cyano-3-fluoro-anilino)propyl-dimethyl-ammonium
SMILES	C(#N)c1c(cccc1F)NCCC[NH+](C)C
Canonical_SMILES	N#Cc1c(NCCC[NH+](C)C)cccc1F
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/p+1/fC12H17FN3/h16H/q+1
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/p+1
AuxInfo	1/1/N:8,9,2,10,4,3,11,12,1,5,7,6,16,13,14,15/E:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHH/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;s15;/rC:1.735,2.0001,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.727,-4.0023,0;1.7255,-5.0038,0;1.7299,-2.0038,0;1.7313,-1.0038,0;1.7284,-3.0038,0;2.6025,2.4976,0;1.7328,-.0038,0;1.727,-4.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.7277,-3.5023,0;.7263,-4.5023,0;.227,-4.0016,0;1.2255,-5.003,0;2.2255,-5.0045,0;1.7248,-5.5037,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.1662,.2456,0;2.227,-4.0045,0;
Duplicates	ChEBI194741_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194741_p7.sdf