CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08532 (8141)

Formula C₁₈H₁₄FN₅

MW 319.34

InChIKey WCNPGRRMPFCHEO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.6155

PSA 55.11

MR 89.9687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.12303

PM7_Total_Energy_ev -3794.55479

PM7_Electronic_Energy_ev -26895.33154

PM7_Dipole_Debye 2.48736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 336.3

PM7_COSMO_Volue_cubic_ang 365.37

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.829858106380258

OPENEYE_Name 6-(2-fluorophenyl)-~{N}-(3-pyridylmethyl)imidazo[1,2-a]pyrazin-8-amine

SMILES c1ccc(c(c1)c2cn3ccnc3c(n2)NCc4cccnc4)F

Canonical_SMILES Fc1ccccc1c1nc(NCc2cccnc2)c2n(c1)ccn2

InChI 1/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,10,9,18,15,12,11,13,16,17,14,24,19,20,23,21,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s5d9;d6s11;;;s11d15;s14;s12;d7s9;s8d14;s16d17;s10s14s15;s17s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s23;/rC:-2.6026,.4872,0;-2.6113,1.4872,0;4.3339,-3.5031,0;-1.735,-.0102,0;3.466,-3.0064,0;-1.7438,1.9949,0;4.3348,-4.5083,0;3.2858,-.5036,0;2.5998,-4.5099,0;2.6938,.311,0;-.8675,.4975,0;2.5989,-3.5047,0;-.8674,1.5026,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;1.7332,-3.0042,0;3.4678,-5.0168,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;-.0044,2.0077,0;-3.0341,.2347,0;-3.0462,1.7341,0;4.7664,-3.2521,0;-1.7328,-.5102,0;3.4655,-2.5064,0;-1.7482,2.4949,0;4.7688,-4.7567,0;3.7858,-.5036,0;2.1663,-4.759,0;2.8483,.7865,0;.868,1.0079,0;1.4829,-3.4371,0;1.9834,-2.5713,0;.4343,-2.7535,0;

Duplicates DB08532

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08532.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08532.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08532.sdf

Formula	C₁₈H₁₄FN₅
MW	319.34
InChIKey	WCNPGRRMPFCHEO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.6155
PSA	55.11
MR	89.9687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.12303
PM7_Total_Energy_ev	-3794.55479
PM7_Electronic_Energy_ev	-26895.33154
PM7_Dipole_Debye	2.48736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	336.3
PM7_COSMO_Volue_cubic_ang	365.37
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.829858106380258
OPENEYE_Name	6-(2-fluorophenyl)-~{N}-(3-pyridylmethyl)imidazo[1,2-a]pyrazin-8-amine
SMILES	c1ccc(c(c1)c2cn3ccnc3c(n2)NCc4cccnc4)F
Canonical_SMILES	Fc1ccccc1c1nc(NCc2cccnc2)c2n(c1)ccn2
InChI	1/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,10,9,18,15,12,11,13,16,17,14,24,19,20,23,21,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s5d9;d6s11;;;s11d15;s14;s12;d7s9;s8d14;s16d17;s10s14s15;s17s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s23;/rC:-2.6026,.4872,0;-2.6113,1.4872,0;4.3339,-3.5031,0;-1.735,-.0102,0;3.466,-3.0064,0;-1.7438,1.9949,0;4.3348,-4.5083,0;3.2858,-.5036,0;2.5998,-4.5099,0;2.6938,.311,0;-.8675,.4975,0;2.5989,-3.5047,0;-.8674,1.5026,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;1.7332,-3.0042,0;3.4678,-5.0168,0;2.6938,-1.3184,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;-.0044,2.0077,0;-3.0341,.2347,0;-3.0462,1.7341,0;4.7664,-3.2521,0;-1.7328,-.5102,0;3.4655,-2.5064,0;-1.7482,2.4949,0;4.7688,-4.7567,0;3.7858,-.5036,0;2.1663,-4.759,0;2.8483,.7865,0;.868,1.0079,0;1.4829,-3.4371,0;1.9834,-2.5713,0;.4343,-2.7535,0;
Duplicates	DB08532
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08532.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08532.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08532.sdf