CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15310 (12376)

Formula C₂₂H₁₈FN₇

MW 399.43

InChIKey FJCDSQATIJKQKA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.314

PSA 83.79

MR 112.516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.22001

PM7_Total_Energy_ev -4711.39977

PM7_Electronic_Energy_ev -37722.8775

PM7_Dipole_Debye 7.22908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 406.85

PM7_COSMO_Volue_cubic_ang 462

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.064070641669888

OPENEYE_Name 2-fluoro-~{N}-[[5-(6-methyl-2-pyridyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline

SMILES c1ccc(c(c1)NCc2nc(c([nH]2)c3cccc(n3)C)c4ccc5ncnn5c4)F

Canonical_SMILES Cc1cccc(n1)c1[nH]c(nc1c1ccc2n(c1)ncn2)CNc1ccccc1F

InChI 1/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)/f/h29H

InChI_3D 1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)

AuxInfo 1/1/N:21,2,1,3,7,5,4,6,18,17,22,19,8,14,20,10,9,11,16,15,13,12,30,29,23,24,25,26,27,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6;s11;d12;d7;;;s15;d17;;s13s18d19;s14;s16;s8d15;d8;d11s14;s13d16;s12s16;s15s19s24;s9s22;s10;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s21;s21;s21;s22;s22;s27;s29;/rC:-1.9925,-7.0758,0;-.9975,-6.9757,0;-3.3078,1.8954,0;-2.5814,-6.2676,0;-.5873,-6.0581,0;-3.1001,.9172,0;-2.5683,2.5687,0;3.2858,-.5036,0;-2.1712,-5.3499,0;-1.172,-5.2405,0;-2.1433,.6091,0;-1.78,-1.1028,0;-.8653,-1.507,0;-1.6115,2.2606,0;1.736,0,0;-1.9492,-2.7135,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-.8721,2.9339,0;-2.3546,-3.6276,0;2.6938,.311,0;2.6938,-1.3184,0;-1.3942,1.2792,0;-.9699,-2.5029,0;-2.4518,-1.8438,0;1.736,-1.0071,0;-2.7601,-4.5417,0;-.7638,-4.3276,0;-2.1966,-7.5323,0;-.7049,-7.3811,0;-3.7837,2.0487,0;-3.0787,-6.3198,0;-.0898,-6.008,0;-3.4713,.5822,0;-2.6743,3.0573,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-1.2088,3.3036,0;-.5355,2.5642,0;-.5024,3.2705,0;-2.8117,-3.4249,0;-1.8976,-3.8303,0;-2.949,-1.7909,0;-3.2573,-4.5947,0;

Duplicates DB15310

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15310.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15310.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15310.sdf

Formula	C₂₂H₁₈FN₇
MW	399.43
InChIKey	FJCDSQATIJKQKA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.314
PSA	83.79
MR	112.516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.22001
PM7_Total_Energy_ev	-4711.39977
PM7_Electronic_Energy_ev	-37722.8775
PM7_Dipole_Debye	7.22908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	406.85
PM7_COSMO_Volue_cubic_ang	462
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.064070641669888
OPENEYE_Name	2-fluoro-~{N}-[[5-(6-methyl-2-pyridyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline
SMILES	c1ccc(c(c1)NCc2nc(c([nH]2)c3cccc(n3)C)c4ccc5ncnn5c4)F
Canonical_SMILES	Cc1cccc(n1)c1[nH]c(nc1c1ccc2n(c1)ncn2)CNc1ccccc1F
InChI	1/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)/f/h29H
InChI_3D	1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
AuxInfo	1/1/N:21,2,1,3,7,5,4,6,18,17,22,19,8,14,20,10,9,11,16,15,13,12,30,29,23,24,25,26,27,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6;s11;d12;d7;;;s15;d17;;s13s18d19;s14;s16;s8d15;d8;d11s14;s13d16;s12s16;s15s19s24;s9s22;s10;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s21;s21;s21;s22;s22;s27;s29;/rC:-1.9925,-7.0758,0;-.9975,-6.9757,0;-3.3078,1.8954,0;-2.5814,-6.2676,0;-.5873,-6.0581,0;-3.1001,.9172,0;-2.5683,2.5687,0;3.2858,-.5036,0;-2.1712,-5.3499,0;-1.172,-5.2405,0;-2.1433,.6091,0;-1.78,-1.1028,0;-.8653,-1.507,0;-1.6115,2.2606,0;1.736,0,0;-1.9492,-2.7135,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;-.8721,2.9339,0;-2.3546,-3.6276,0;2.6938,.311,0;2.6938,-1.3184,0;-1.3942,1.2792,0;-.9699,-2.5029,0;-2.4518,-1.8438,0;1.736,-1.0071,0;-2.7601,-4.5417,0;-.7638,-4.3276,0;-2.1966,-7.5323,0;-.7049,-7.3811,0;-3.7837,2.0487,0;-3.0787,-6.3198,0;-.0898,-6.008,0;-3.4713,.5822,0;-2.6743,3.0573,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;-1.2088,3.3036,0;-.5355,2.5642,0;-.5024,3.2705,0;-2.8117,-3.4249,0;-1.8976,-3.8303,0;-2.949,-1.7909,0;-3.2573,-4.5947,0;
Duplicates	DB15310
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15310.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15310.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15310.sdf