CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188811 (103095)

Formula C₁₈H₁₉FN₆

MW 338.39

InChIKey AJIAMIPUWJQSPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.8602

PSA 59.73

MR 96.204

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.04313

PM7_Total_Energy_ev -4048.38788

PM7_Electronic_Energy_ev -31493.81474

PM7_Dipole_Debye 7.83913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 340.15

PM7_COSMO_Volue_cubic_ang 401.5

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.8562730531520395

OPENEYE_Name 2-fluoro-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]-3-pyridyl]pyridine

SMILES c1cc(c(nc1)N2CCC(CC2)c3nncn3C)c4ccc(nc4)F

Canonical_SMILES Fc1ccc(cn1)c1cccnc1N1CCC(CC1)c1nncn1C

InChI 1/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3

InChI_3D 1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,13,14,5,15,16,6,7,17,8,9,11,12,10,25,19,20,21,22,23,24/E:(6,7)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2s8;d9;s4;;;;s13;s14;s12s13s14;;d5s10;s6d11;d7;d12s21;s7s12s18;s10s15s16;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:-.8675,.4975,0;;3.2493,.1178,0;4.1168,-.3797,0;-.8675,1.5027,0;2.3818,-1.3849,0;5.737,6.285,0;2.3818,-.3797,0;.8675,.4975,0;.8675,1.5027,0;4.1168,-1.3849,0;4.7346,5.0154,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;4.1296,3.3733,0;6.4822,4.6642,0;0,2.0104,0;3.2493,-1.8926,0;4.7981,6.6339,0;4.1759,5.8452,0;5.6977,5.2843,0;2.3856,2.3732,0;4.9843,-1.8823,0;-1.3001,.2469,0;0,-.5,0;3.2493,.6178,0;4.5494,-.1291,0;-1.3012,1.7514,0;1.948,-1.6336,0;6.153,6.5623,0;4.6221,2.4596,0;4.2997,1.9031,0;2.9466,4.2626,0;3.5898,4.2598,0;3.5786,1.4899,0;2.9366,1.4899,0;1.9015,3.2949,0;2.2258,3.849,0;4.6219,3.2855,0;6.7923,5.0565,0;6.1722,4.272,0;6.8745,4.3542,0;

Duplicates ChEBI188811

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188811.sdf

Formula	C₁₈H₁₉FN₆
MW	338.39
InChIKey	AJIAMIPUWJQSPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.8602
PSA	59.73
MR	96.204
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.04313
PM7_Total_Energy_ev	-4048.38788
PM7_Electronic_Energy_ev	-31493.81474
PM7_Dipole_Debye	7.83913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	340.15
PM7_COSMO_Volue_cubic_ang	401.5
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.8562730531520395
OPENEYE_Name	2-fluoro-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)-1-piperidyl]-3-pyridyl]pyridine
SMILES	c1cc(c(nc1)N2CCC(CC2)c3nncn3C)c4ccc(nc4)F
Canonical_SMILES	Fc1ccc(cn1)c1cccnc1N1CCC(CC1)c1nncn1C
InChI	1/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3
InChI_3D	1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,13,14,5,15,16,6,7,17,8,9,11,12,10,25,19,20,21,22,23,24/E:(6,7)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2s8;d9;s4;;;;s13;s14;s12s13s14;;d5s10;s6d11;d7;d12s21;s7s12s18;s10s15s16;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:-.8675,.4975,0;;3.2493,.1178,0;4.1168,-.3797,0;-.8675,1.5027,0;2.3818,-1.3849,0;5.737,6.285,0;2.3818,-.3797,0;.8675,.4975,0;.8675,1.5027,0;4.1168,-1.3849,0;4.7346,5.0154,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;4.1296,3.3733,0;6.4822,4.6642,0;0,2.0104,0;3.2493,-1.8926,0;4.7981,6.6339,0;4.1759,5.8452,0;5.6977,5.2843,0;2.3856,2.3732,0;4.9843,-1.8823,0;-1.3001,.2469,0;0,-.5,0;3.2493,.6178,0;4.5494,-.1291,0;-1.3012,1.7514,0;1.948,-1.6336,0;6.153,6.5623,0;4.6221,2.4596,0;4.2997,1.9031,0;2.9466,4.2626,0;3.5898,4.2598,0;3.5786,1.4899,0;2.9366,1.4899,0;1.9015,3.2949,0;2.2258,3.849,0;4.6219,3.2855,0;6.7923,5.0565,0;6.1722,4.272,0;6.8745,4.3542,0;
Duplicates	ChEBI188811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188811.sdf