CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11982 (9708)

Formula C₁₆H₁₄FIN₄O₃

MW 456.22

InChIKey RFWVETIZUQEJEF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.9392

PSA 87.89

MR 97.4607

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.02856

PM7_Total_Energy_ev -4470.83611

PM7_Electronic_Energy_ev -33662.76834

PM7_Dipole_Debye 5.24682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 334.33

PM7_COSMO_Volue_cubic_ang 412.56

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.3563668656916676

OPENEYE_Name 5-(2-fluoro-4-iodo-anilino)-~{N}-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide

SMILES c1cc(cc(c1Nc2c(ccc3n2cnc3)C(=O)NOCCO)F)I

Canonical_SMILES OCCONC(=O)c1ccc2n(c1Nc1ccc(cc1F)I)cnc2

InChI 1/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)/f/h21H

InChI_3D 1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)

AuxInfo 1/1/N:2,10,11,1,15,16,3,4,5,8,9,12,7,6,13,14,24,25,17,19,20,18,22,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNOOOFIHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4;s9;d10;s11;d12;s12;;s15;s4d5;s5s9s13;s6s13;s14;d14;s15;s16s20;s7;s8;s1;s2;s3;s4;s5;s10;s11;s15;s15;s16;s16;s19;s20;s22;/rC:-.6463,-4.3779,0;-1.5171,-4.88,0;-2.3837,-3.3769,0;2.6938,.311,0;2.6938,-1.3184,0;-.6486,-3.3778,0;-1.5129,-2.8748,0;-2.3902,-4.3821,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;-.8653,-1.507,0;-4.3308,-.5119,0;-3.4641,-1.0107,0;3.2858,-.5036,0;1.736,-1.0071,0;.8674,-2.5037,0;-1.732,-1.0082,0;-.8639,-2.507,0;-5.1975,-.0131,0;-2.5974,-1.5094,0;-1.5109,-1.8748,0;-3.2565,-4.8816,0;-.213,-4.6275,0;-1.5159,-5.38,0;-2.8159,-3.1254,0;2.8483,.7865,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-4.0814,-.0785,0;-4.5802,-.9452,0;-3.7135,-1.444,0;-3.2147,-.5773,0;1.3003,-2.7539,0;-1.7328,-.5082,0;-5.1983,.4869,0;

Duplicates DB11982

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11982.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11982.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11982.sdf

Formula	C₁₆H₁₄FIN₄O₃
MW	456.22
InChIKey	RFWVETIZUQEJEF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.9392
PSA	87.89
MR	97.4607
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.02856
PM7_Total_Energy_ev	-4470.83611
PM7_Electronic_Energy_ev	-33662.76834
PM7_Dipole_Debye	5.24682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	334.33
PM7_COSMO_Volue_cubic_ang	412.56
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.3563668656916676
OPENEYE_Name	5-(2-fluoro-4-iodo-anilino)-~{N}-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide
SMILES	c1cc(cc(c1Nc2c(ccc3n2cnc3)C(=O)NOCCO)F)I
Canonical_SMILES	OCCONC(=O)c1ccc2n(c1Nc1ccc(cc1F)I)cnc2
InChI	1/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)/f/h21H
InChI_3D	1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)
AuxInfo	1/1/N:2,10,11,1,15,16,3,4,5,8,9,12,7,6,13,14,24,25,17,19,20,18,22,21,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNNNOOOFIHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;s2d3;d4;s9;d10;s11;d12;s12;;s15;s4d5;s5s9s13;s6s13;s14;d14;s15;s16s20;s7;s8;s1;s2;s3;s4;s5;s10;s11;s15;s15;s16;s16;s19;s20;s22;/rC:-.6463,-4.3779,0;-1.5171,-4.88,0;-2.3837,-3.3769,0;2.6938,.311,0;2.6938,-1.3184,0;-.6486,-3.3778,0;-1.5129,-2.8748,0;-2.3902,-4.3821,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;-.8653,-1.507,0;-4.3308,-.5119,0;-3.4641,-1.0107,0;3.2858,-.5036,0;1.736,-1.0071,0;.8674,-2.5037,0;-1.732,-1.0082,0;-.8639,-2.507,0;-5.1975,-.0131,0;-2.5974,-1.5094,0;-1.5109,-1.8748,0;-3.2565,-4.8816,0;-.213,-4.6275,0;-1.5159,-5.38,0;-2.8159,-3.1254,0;2.8483,.7865,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-4.0814,-.0785,0;-4.5802,-.9452,0;-3.7135,-1.444,0;-3.2147,-.5773,0;1.3003,-2.7539,0;-1.7328,-.5082,0;-5.1983,.4869,0;
Duplicates	DB11982
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11982.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11982.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11982.sdf