CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188755_p0 (103047)

Formula C₂₃H₂₆FN₃

MW 363.48

InChIKey SIXZZLZLZIFGLV-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.12

logP 5.3397

PSA 28.16

MR 114.789

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.16443

PM7_Total_Energy_ev -4199.63437

PM7_Electronic_Energy_ev -34258.8333

PM7_Dipole_Debye 6.05531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 401.26

PM7_COSMO_Volue_cubic_ang 458.85

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 2.7531342245989303

OPENEYE_Name 6-fluoro-2-phenyl-~{N}-[3-(1-piperidyl)propyl]quinolin-4-amine

SMILES c1ccc(cc1)c2cc(c3cc(ccc3n2)F)NCCCN4CCCCC4

Canonical_SMILES Fc1ccc2c(c1)c(NCCCN1CCCCC1)cc(n2)c1ccccc1

InChI 1/C23H26FN3/c24-19-10-11-21-20(16-19)23(17-22(26-21)18-8-3-1-4-9-18)25-12-7-15-27-13-5-2-6-14-27/h1,3-4,8-11,16-17H,2,5-7,12-15H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H26FN3/c24-19-10-11-21-20(16-19)23(17-22(26-21)18-8-3-1-4-9-18)25-12-7-15-27-13-5-2-6-14-27/h1,3-4,8-11,16-17H,2,5-7,12-15H2,(H,25,26)

AuxInfo 1/1/N:1,16,2,3,17,18,21,4,5,7,6,23,19,20,22,8,9,11,14,10,12,15,13,27,26,24,25/E:(3,4)(5,6)(8,9)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d10;d9s10;s7d8;s9s11;;s16;s16;s17;s18;;s21;s21;s12d15;s19s20s22;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;2.6039,-.5053,0;;3.4848,1.0014,0;7.7866,-4.5395,0;6.9193,-5.0372,0;7.7951,-3.5395,0;6.0515,-4.5297,0;6.9274,-3.032,0;4.3248,-2.5149,0;5.188,-3.0197,0;3.4615,-2.0101,0;2.6125,1.5125,0;6.0512,-3.5246,0;2.5983,-1.5053,0;-.8653,-.5013,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;8.2796,-4.4559,0;7.9555,-5.0101,0;7.2393,-5.4213,0;6.5961,-5.4187,0;7.9692,-3.0707,0;8.2869,-3.63,0;5.8788,-4.9989,0;5.5593,-4.4421,0;6.6097,-2.646,0;7.2517,-2.6514,0;4.0724,-2.9465,0;4.5772,-2.0833,0;5.4404,-2.5881,0;4.9356,-3.4514,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;

Duplicates ChEBI188755_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188755_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188755_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188755_p0.sdf

Formula	C₂₃H₂₆FN₃
MW	363.48
InChIKey	SIXZZLZLZIFGLV-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.12
logP	5.3397
PSA	28.16
MR	114.789
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.16443
PM7_Total_Energy_ev	-4199.63437
PM7_Electronic_Energy_ev	-34258.8333
PM7_Dipole_Debye	6.05531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	401.26
PM7_COSMO_Volue_cubic_ang	458.85
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	2.7531342245989303
OPENEYE_Name	6-fluoro-2-phenyl-~{N}-[3-(1-piperidyl)propyl]quinolin-4-amine
SMILES	c1ccc(cc1)c2cc(c3cc(ccc3n2)F)NCCCN4CCCCC4
Canonical_SMILES	Fc1ccc2c(c1)c(NCCCN1CCCCC1)cc(n2)c1ccccc1
InChI	1/C23H26FN3/c24-19-10-11-21-20(16-19)23(17-22(26-21)18-8-3-1-4-9-18)25-12-7-15-27-13-5-2-6-14-27/h1,3-4,8-11,16-17H,2,5-7,12-15H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H26FN3/c24-19-10-11-21-20(16-19)23(17-22(26-21)18-8-3-1-4-9-18)25-12-7-15-27-13-5-2-6-14-27/h1,3-4,8-11,16-17H,2,5-7,12-15H2,(H,25,26)
AuxInfo	1/1/N:1,16,2,3,17,18,21,4,5,7,6,23,19,20,22,8,9,11,14,10,12,15,13,27,26,24,25/E:(3,4)(5,6)(8,9)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d10;d9s10;s7d8;s9s11;;s16;s16;s17;s18;;s21;s21;s12d15;s19s20s22;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;2.6039,-.5053,0;;3.4848,1.0014,0;7.7866,-4.5395,0;6.9193,-5.0372,0;7.7951,-3.5395,0;6.0515,-4.5297,0;6.9274,-3.032,0;4.3248,-2.5149,0;5.188,-3.0197,0;3.4615,-2.0101,0;2.6125,1.5125,0;6.0512,-3.5246,0;2.5983,-1.5053,0;-.8653,-.5013,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;8.2796,-4.4559,0;7.9555,-5.0101,0;7.2393,-5.4213,0;6.5961,-5.4187,0;7.9692,-3.0707,0;8.2869,-3.63,0;5.8788,-4.9989,0;5.5593,-4.4421,0;6.6097,-2.646,0;7.2517,-2.6514,0;4.0724,-2.9465,0;4.5772,-2.0833,0;5.4404,-2.5881,0;4.9356,-3.4514,0;3.2091,-2.4417,0;3.714,-1.5785,0;2.1639,-1.7529,0;
Duplicates	ChEBI188755_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188755_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188755_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188755_p0.sdf