CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17143 (13371)

Formula C₂₂H₁₄FN₅

MW 367.39

InChIKey NIRXBXIPHUTNNI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 5.2551

PSA 70.25

MR 108.912

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.50766

PM7_Total_Energy_ev -4286.15908

PM7_Electronic_Energy_ev -33304.53025

PM7_Dipole_Debye 7.49955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 359.52

PM7_COSMO_Volue_cubic_ang 405.61

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 2.9875757253127495

OPENEYE_Name 2-(5-fluoro-2-methyl-1~{H}-indol-3-yl)-1~{H}-imidazo[4,5-f][1,10]phenanthroline

SMILES c1cc2c(c3c(cccn3)c4c2nc([nH]4)c5c6cc(ccc6[nH]c5C)F)nc1

Canonical_SMILES Fc1ccc2c(c1)c(c([nH]2)C)c1nc2c([nH]1)c1cccnc1c1c2cccn1

InChI 1/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)

AuxInfo 1/1/N:22,1,2,3,4,6,5,8,9,7,20,19,10,11,12,17,13,14,16,15,18,21,28,23,24,26,25,27/E:(2,3)(4,5)(8,9)(13,14)(18,19)(20,21)(24,25)(27,28)/F:22,2,1,4,3,6,5,9,8,7,20,19,11,10,12,17,13,16,14,18,15,21,28,24,23,26,27,25/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;s1;s2;s3;s4;s7;s12;d10;s10;d11s14;s5d12;s11d15;s6d7;d13;s13;s20;d8s14;d9s16;s15d21;s17s20;s18s21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s26;s27;/rC:.0016,1.0152,0;4.3708,-1.505,0;.88,1.516,0;4.367,-.5035,0;5.8853,5.6909,0;5.0386,6.2336,0;4.093,4.7775,0;;3.4983,-2.0124,0;1.751,1.0068,0;3.5001,-.0049,0;4.9296,4.2296,0;5.0871,3.2349,0;1.7445,-.0045,0;2.6236,1.5132,0;2.6286,-.506,0;5.8268,4.6868,0;3.5,1.0035,0;4.1425,5.7769,0;6.0819,3.0774,0;4.38,2.5278,0;6.536,2.1864,0;.8719,-.5045,0;2.628,-1.5092,0;2.62,2.5278,0;6.5389,3.9747,0;4.38,1.5116,0;3.303,6.3203,0;-.4305,1.2667,0;4.8047,-1.7535,0;.8827,2.016,0;4.7993,-.2523,0;6.3308,5.9179,0;5.0633,6.733,0;3.6474,4.5507,0;-.4333,-.2495,0;3.4989,-2.5124,0;6.9814,2.4135,0;6.0905,1.9594,0;6.763,1.741,0;7.0327,4.053,0;4.813,1.2616,0;

Duplicates DB17143

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17143.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17143.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17143.sdf

Formula	C₂₂H₁₄FN₅
MW	367.39
InChIKey	NIRXBXIPHUTNNI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	5.2551
PSA	70.25
MR	108.912
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.50766
PM7_Total_Energy_ev	-4286.15908
PM7_Electronic_Energy_ev	-33304.53025
PM7_Dipole_Debye	7.49955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	359.52
PM7_COSMO_Volue_cubic_ang	405.61
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	2.9875757253127495
OPENEYE_Name	2-(5-fluoro-2-methyl-1~{H}-indol-3-yl)-1~{H}-imidazo[4,5-f][1,10]phenanthroline
SMILES	c1cc2c(c3c(cccn3)c4c2nc([nH]4)c5c6cc(ccc6[nH]c5C)F)nc1
Canonical_SMILES	Fc1ccc2c(c1)c(c([nH]2)C)c1nc2c([nH]1)c1cccnc1c1c2cccn1
InChI	1/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)
AuxInfo	1/1/N:22,1,2,3,4,6,5,8,9,7,20,19,10,11,12,17,13,14,16,15,18,21,28,23,24,26,25,27/E:(2,3)(4,5)(8,9)(13,14)(18,19)(20,21)(24,25)(27,28)/F:22,2,1,4,3,6,5,9,8,7,20,19,11,10,12,17,13,16,14,18,15,21,28,24,23,26,27,25/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;s1;s2;s3;s4;s7;s12;d10;s10;d11s14;s5d12;s11d15;s6d7;d13;s13;s20;d8s14;d9s16;s15d21;s17s20;s18s21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s26;s27;/rC:.0016,1.0152,0;4.3708,-1.505,0;.88,1.516,0;4.367,-.5035,0;5.8853,5.6909,0;5.0386,6.2336,0;4.093,4.7775,0;;3.4983,-2.0124,0;1.751,1.0068,0;3.5001,-.0049,0;4.9296,4.2296,0;5.0871,3.2349,0;1.7445,-.0045,0;2.6236,1.5132,0;2.6286,-.506,0;5.8268,4.6868,0;3.5,1.0035,0;4.1425,5.7769,0;6.0819,3.0774,0;4.38,2.5278,0;6.536,2.1864,0;.8719,-.5045,0;2.628,-1.5092,0;2.62,2.5278,0;6.5389,3.9747,0;4.38,1.5116,0;3.303,6.3203,0;-.4305,1.2667,0;4.8047,-1.7535,0;.8827,2.016,0;4.7993,-.2523,0;6.3308,5.9179,0;5.0633,6.733,0;3.6474,4.5507,0;-.4333,-.2495,0;3.4989,-2.5124,0;6.9814,2.4135,0;6.0905,1.9594,0;6.763,1.741,0;7.0327,4.053,0;4.813,1.2616,0;
Duplicates	DB17143
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17143.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17143.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17143.sdf