CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13032_p0 (10793)

Formula C₂₁H₂₈FN₃O

MW 357.47

InChIKey SZSHJTJCJOWMHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 4.564

PSA 38.25

MR 106.844

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.61337

PM7_Total_Energy_ev -4276.91911

PM7_Electronic_Energy_ev -31710.35845

PM7_Dipole_Debye 3.09836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 418.01

PM7_COSMO_Volue_cubic_ang 451.28

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 2.9643570734551106

OPENEYE_Name 4-(4-fluorophenyl)-2-methyl-6-[5-(1-piperidyl)pentoxy]pyrimidine

SMILES c1cc(ccc1c2cc(nc(n2)C)OCCCCCN3CCCCC3)F

Canonical_SMILES Fc1ccc(cc1)c1cc(OCCCCCN2CCCCC2)nc(n1)C

InChI 1/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3

InChI_3D 1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3

AuxInfo 1/0/N:16,11,17,12,13,18,19,1,2,3,4,14,15,20,21,5,10,6,7,8,9,26,22,23,24,25/E:(4,5)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;;;s11;s11;s12;s13;s10;;s17;s17;s18;s19;s8d10;d9s10;s14s15s20;s9s21;s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;;-.8675,1.5026,0;-2.6114,2.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;7.8046,-5.5028,0;6.94,-6.0053,0;7.8075,-4.5028,0;6.0695,-5.5027,0;6.937,-4.0002,0;2.6023,1.5026,0;3.4655,-2.9976,0;4.3315,-3.4976,0;2.5994,-2.4976,0;5.1975,-3.9976,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.0635,-4.4976,0;.8674,-1.4976,0;-3.4789,3.0003,0;-1.7284,.4976,0;-.4348,2.7532,0;-3.0341,1.2451,0;-1.7394,3.5027,0;-.4327,-.2506,0;8.2971,-5.4165,0;7.9761,-5.9725,0;7.2621,-6.3877,0;6.619,-6.3887,0;7.979,-4.0331,0;8.2997,-4.5906,0;5.8994,-5.9729,0;5.5767,-5.4178,0;6.6171,-3.6159,0;7.2591,-3.6178,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;3.2155,-3.4306,0;3.7155,-2.5646,0;4.5815,-3.0646,0;4.0815,-3.9306,0;2.3494,-2.9306,0;2.8494,-2.0646,0;5.4475,-3.5646,0;4.9475,-4.4306,0;1.4834,-2.4306,0;1.9834,-1.5646,0;

Duplicates DB13032_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p0.sdf

Formula	C₂₁H₂₈FN₃O
MW	357.47
InChIKey	SZSHJTJCJOWMHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	4.564
PSA	38.25
MR	106.844
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.61337
PM7_Total_Energy_ev	-4276.91911
PM7_Electronic_Energy_ev	-31710.35845
PM7_Dipole_Debye	3.09836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	418.01
PM7_COSMO_Volue_cubic_ang	451.28
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	2.9643570734551106
OPENEYE_Name	4-(4-fluorophenyl)-2-methyl-6-[5-(1-piperidyl)pentoxy]pyrimidine
SMILES	c1cc(ccc1c2cc(nc(n2)C)OCCCCCN3CCCCC3)F
Canonical_SMILES	Fc1ccc(cc1)c1cc(OCCCCCN2CCCCC2)nc(n1)C
InChI	1/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
InChI_3D	1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
AuxInfo	1/0/N:16,11,17,12,13,18,19,1,2,3,4,14,15,20,21,5,10,6,7,8,9,26,22,23,24,25/E:(4,5)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;;;s11;s11;s12;s13;s10;;s17;s17;s18;s19;s8d10;d9s10;s14s15s20;s9s21;s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;;-.8675,1.5026,0;-2.6114,2.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;7.8046,-5.5028,0;6.94,-6.0053,0;7.8075,-4.5028,0;6.0695,-5.5027,0;6.937,-4.0002,0;2.6023,1.5026,0;3.4655,-2.9976,0;4.3315,-3.4976,0;2.5994,-2.4976,0;5.1975,-3.9976,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.0635,-4.4976,0;.8674,-1.4976,0;-3.4789,3.0003,0;-1.7284,.4976,0;-.4348,2.7532,0;-3.0341,1.2451,0;-1.7394,3.5027,0;-.4327,-.2506,0;8.2971,-5.4165,0;7.9761,-5.9725,0;7.2621,-6.3877,0;6.619,-6.3887,0;7.979,-4.0331,0;8.2997,-4.5906,0;5.8994,-5.9729,0;5.5767,-5.4178,0;6.6171,-3.6159,0;7.2591,-3.6178,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;3.2155,-3.4306,0;3.7155,-2.5646,0;4.5815,-3.0646,0;4.0815,-3.9306,0;2.3494,-2.9306,0;2.8494,-2.0646,0;5.4475,-3.5646,0;4.9475,-4.4306,0;1.4834,-2.4306,0;1.9834,-1.5646,0;
Duplicates	DB13032_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p0.sdf