CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13032_p7 (10794)

Formula C₂₁H₂₉FN₃O

MW 358.48

InChIKey SZSHJTJCJOWMHM-PQFNUJSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 4.7782

PSA 39.45

MR 107.807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.00421

PM7_Total_Energy_ev -4284.31608

PM7_Electronic_Energy_ev -32101.4189

PM7_Dipole_Debye 34.34554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.089

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 420.66

PM7_COSMO_Volue_cubic_ang 454.99

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 11.089

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -7.4375

PM7_Electronigativity_ev 7.4375

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 7.57447709845269

OPENEYE_Name 4-(4-fluorophenyl)-2-methyl-6-(5-piperidin-1-ium-1-ylpentoxy)pyrimidine

SMILES c1cc(ccc1c2cc(nc(n2)C)OCCCCC[NH+]3CCCCC3)F

Canonical_SMILES Fc1ccc(cc1)c1cc(OCCCCC[NH+]2CCCCC2)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/p+1/fC21H29FN3O/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;7.3969,-6.7631,0;6.4119,-6.5904,0;8.0435,-6.0002,0;6.07,-5.6451,0;7.7015,-5.0549,0;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;6.7131,-4.8726,0;.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;7.8292,-7.0144,0;7.2255,-7.2328,0;6.4119,-7.0904,0;5.9195,-6.6767,0;8.4772,-5.7515,0;8.3634,-6.3845,0;5.637,-5.8951,0;5.7479,-5.2627,0;7.7045,-4.5549,0;8.1943,-4.97,0;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;6.8859,-4.4034,0;

Duplicates DB13032_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p7.sdf

Formula	C₂₁H₂₉FN₃O
MW	358.48
InChIKey	SZSHJTJCJOWMHM-PQFNUJSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	4.7782
PSA	39.45
MR	107.807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.00421
PM7_Total_Energy_ev	-4284.31608
PM7_Electronic_Energy_ev	-32101.4189
PM7_Dipole_Debye	34.34554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.089
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	420.66
PM7_COSMO_Volue_cubic_ang	454.99
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	11.089
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-7.4375
PM7_Electronigativity_ev	7.4375
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	7.57447709845269
OPENEYE_Name	4-(4-fluorophenyl)-2-methyl-6-(5-piperidin-1-ium-1-ylpentoxy)pyrimidine
SMILES	c1cc(ccc1c2cc(nc(n2)C)OCCCCC[NH+]3CCCCC3)F
Canonical_SMILES	Fc1ccc(cc1)c1cc(OCCCCC[NH+]2CCCCC2)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/p+1/fC21H29FN3O/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;7.3969,-6.7631,0;6.4119,-6.5904,0;8.0435,-6.0002,0;6.07,-5.6451,0;7.7015,-5.0549,0;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;6.7131,-4.8726,0;.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;7.8292,-7.0144,0;7.2255,-7.2328,0;6.4119,-7.0904,0;5.9195,-6.6767,0;8.4772,-5.7515,0;8.3634,-6.3845,0;5.637,-5.8951,0;5.7479,-5.2627,0;7.7045,-4.5549,0;8.1943,-4.97,0;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;6.8859,-4.4034,0;
Duplicates	DB13032_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13032_p7.sdf