CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08534 (8144)

Formula C₁₈H₁₄FN₅

MW 319.34

InChIKey ZAIYYXVHGBMLEC-UHFFFAOYNA-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 3.12

logP 3.6155

PSA 55.11

MR 89.9687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.254

PM7_Total_Energy_ev -3793.85825

PM7_Electronic_Energy_ev -26823.84873

PM7_Dipole_Debye 4.3664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 339.14

PM7_COSMO_Volue_cubic_ang 367.47

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 2.9102714792678372

OPENEYE_Name 5-(2-fluorophenyl)-~{N}-(4-pyridylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1ccc(c(c1)c2cc(n3c(n2)ccn3)NCc4ccncc4)F

Canonical_SMILES Fc1ccccc1c1cc(NCc2ccncc2)n2c(n1)ccn2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,15,18,12,11,13,16,14,17,24,19,23,20,21,22/E:(5,6)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;d3;s5d6;d4s11;d7;;s11s15;d15;s12;s8d9;d10;s14d16;s14s17s20;s17s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s23;/rC:-1.7263,-3.0135,0;-2.5959,-2.5198,0;-.8609,-2.5122,0;-2.6003,-1.5146,0;-1.7286,2.0054,0;-.8611,3.5079,0;2.6938,-1.3184,0;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;-1.735,-1.0031,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;-2.6051,3.5131,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-1.7394,-.0031,0;-1.7241,-3.5135,0;-3.0275,-2.7723,0;-.4272,-2.7609,0;-3.0351,-1.2677,0;-1.7279,1.5054,0;-.4278,3.7573,0;2.8483,-1.7939,0;-3.0314,2.2567,0;-1.7302,4.5105,0;3.7858,-.5036,0;-.4337,.2487,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;

Duplicates DB08534

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08534.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08534.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08534.sdf

Formula	C₁₈H₁₄FN₅
MW	319.34
InChIKey	ZAIYYXVHGBMLEC-UHFFFAOYNA-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	3.12
logP	3.6155
PSA	55.11
MR	89.9687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.254
PM7_Total_Energy_ev	-3793.85825
PM7_Electronic_Energy_ev	-26823.84873
PM7_Dipole_Debye	4.3664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	339.14
PM7_COSMO_Volue_cubic_ang	367.47
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	2.9102714792678372
OPENEYE_Name	5-(2-fluorophenyl)-~{N}-(4-pyridylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1ccc(c(c1)c2cc(n3c(n2)ccn3)NCc4ccncc4)F
Canonical_SMILES	Fc1ccccc1c1cc(NCc2ccncc2)n2c(n1)ccn2
InChI	1/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2
InChI_3D	1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,15,18,12,11,13,16,14,17,24,19,23,20,21,22/E:(5,6)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;d3;s5d6;d4s11;d7;;s11s15;d15;s12;s8d9;d10;s14d16;s14s17s20;s17s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s23;/rC:-1.7263,-3.0135,0;-2.5959,-2.5198,0;-.8609,-2.5122,0;-2.6003,-1.5146,0;-1.7286,2.0054,0;-.8611,3.5079,0;2.6938,-1.3184,0;-2.5992,2.508,0;-1.7317,4.0105,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;-1.735,-1.0031,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;-2.6051,3.5131,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-1.7394,-.0031,0;-1.7241,-3.5135,0;-3.0275,-2.7723,0;-.4272,-2.7609,0;-3.0351,-1.2677,0;-1.7279,1.5054,0;-.4278,3.7573,0;2.8483,-1.7939,0;-3.0314,2.2567,0;-1.7302,4.5105,0;3.7858,-.5036,0;-.4337,.2487,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;
Duplicates	DB08534
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08534.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08534.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08534.sdf