CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12567_p7 (10338)

Formula C₂₅H₃₄FN₄O

MW 425.57

InChIKey RZKDEGZIFSJVNA-KLMGSGERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.7568

PSA 52.19

MR 135.309

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.05748

PM7_Total_Energy_ev -5029.2286

PM7_Electronic_Energy_ev -43302.38664

PM7_Dipole_Debye 34.42083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -3.52

PM7_COSMO_Area_square_ang 466.58

PM7_COSMO_Volue_cubic_ang 543.44

PM7_Electron_Affinity_ev 3.52

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 6.171

PM7_Global_Hardness_ev 3.0855

PM7_Global_Softness_ev 0.3240965807810728

PM7_Chemical_Potential_ev -6.6055

PM7_Electronigativity_ev 6.6055

PM7_Back_Donation_Energy_ev -0.771375

PM7_Electrophilicity_ev 7.070593137254902

OPENEYE_Name 1-[4-(3-fluoroanilino)-1-piperidyl]-2-[4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]ethanone

SMILES c1cc(cc(c1)F)NC2CCN(CC2)C(=O)Cc3ccc(cc3)CN4CC[NH2+]C(C4)C

Canonical_SMILES Fc1cccc(c1)N[C@@H]1CCN(CC1)C(=O)Cc1ccc(cc1)CN1CC[NH2+][C@H](C1)C

InChI 1/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/p+1/fC25H34FN4O/h27H/q+1

InChI_3D 1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:23,1,7,6,2,3,4,5,14,15,18,16,17,19,24,8,20,25,22,9,10,12,21,11,13,31,26,29,28,27,30/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;;s14;s15;;s18;;s14s15;s20;s22;s9s13;s10;s18s22;s13s16s17;s19s20s25;s11s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s26;/rC:1.0828,-3.9895,0;2.5966,3.5079,0;1.7291,5.0104,0;3.4672,4.0105,0;2.5997,5.513,0;1.4216,-3.0486,0;.0929,-4.1646,0;-.2092,-2.4561,0;1.7321,4.0104,0;3.4731,5.0156,0;.7807,-2.281,0;-.5581,-3.3987,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0728,7.5181,0;5.2024,7.0156,0;6.0698,5.5132,0;;6.9402,6.0158,0;8.6648,6.313,0;.866,3.5104,0;4.3391,5.5156,0;6.946,7.0207,0;0,2.0104,0;5.2052,6.0156,0;1.1236,-1.3417,0;-.866,3.5104,0;-1.5428,-3.5728,0;1.4049,-4.3719,0;2.5959,3.0079,0;1.2958,5.2598,0;3.8995,3.7592,0;2.5982,6.013,0;1.914,-2.9616,0;-.0765,-4.635,0;-.5296,-2.0722,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7507,7.9005,0;6.3928,7.9024,0;4.7102,6.9279,0;5.0309,7.4853,0;6.3908,5.1299,0;5.7477,5.1308,0;-.321,-.3833,0;7.1103,5.5456,0;8.5799,6.8057,0;8.7497,5.8203,0;9.1575,6.3979,0;1.116,3.0774,0;.616,3.9434,0;4.0891,5.9486,0;4.5891,5.0826,0;7.1161,7.4909,0;1.6161,-1.2553,0;7.4383,6.9329,0;

Duplicates DB12567_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p7.sdf

Formula	C₂₅H₃₄FN₄O
MW	425.57
InChIKey	RZKDEGZIFSJVNA-KLMGSGERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.7568
PSA	52.19
MR	135.309
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.05748
PM7_Total_Energy_ev	-5029.2286
PM7_Electronic_Energy_ev	-43302.38664
PM7_Dipole_Debye	34.42083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-3.52
PM7_COSMO_Area_square_ang	466.58
PM7_COSMO_Volue_cubic_ang	543.44
PM7_Electron_Affinity_ev	3.52
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	6.171
PM7_Global_Hardness_ev	3.0855
PM7_Global_Softness_ev	0.3240965807810728
PM7_Chemical_Potential_ev	-6.6055
PM7_Electronigativity_ev	6.6055
PM7_Back_Donation_Energy_ev	-0.771375
PM7_Electrophilicity_ev	7.070593137254902
OPENEYE_Name	1-[4-(3-fluoroanilino)-1-piperidyl]-2-[4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]ethanone
SMILES	c1cc(cc(c1)F)NC2CCN(CC2)C(=O)Cc3ccc(cc3)CN4CC[NH2+]C(C4)C
Canonical_SMILES	Fc1cccc(c1)N[C@@H]1CCN(CC1)C(=O)Cc1ccc(cc1)CN1CC[NH2+][C@H](C1)C
InChI	1/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/p+1/fC25H34FN4O/h27H/q+1
InChI_3D	1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:23,1,7,6,2,3,4,5,14,15,18,16,17,19,24,8,20,25,22,9,10,12,21,11,13,31,26,29,28,27,30/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;;s14;s15;;s18;;s14s15;s20;s22;s9s13;s10;s18s22;s13s16s17;s19s20s25;s11s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s26;/rC:1.0828,-3.9895,0;2.5966,3.5079,0;1.7291,5.0104,0;3.4672,4.0105,0;2.5997,5.513,0;1.4216,-3.0486,0;.0929,-4.1646,0;-.2092,-2.4561,0;1.7321,4.0104,0;3.4731,5.0156,0;.7807,-2.281,0;-.5581,-3.3987,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0728,7.5181,0;5.2024,7.0156,0;6.0698,5.5132,0;;6.9402,6.0158,0;8.6648,6.313,0;.866,3.5104,0;4.3391,5.5156,0;6.946,7.0207,0;0,2.0104,0;5.2052,6.0156,0;1.1236,-1.3417,0;-.866,3.5104,0;-1.5428,-3.5728,0;1.4049,-4.3719,0;2.5959,3.0079,0;1.2958,5.2598,0;3.8995,3.7592,0;2.5982,6.013,0;1.914,-2.9616,0;-.0765,-4.635,0;-.5296,-2.0722,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7507,7.9005,0;6.3928,7.9024,0;4.7102,6.9279,0;5.0309,7.4853,0;6.3908,5.1299,0;5.7477,5.1308,0;-.321,-.3833,0;7.1103,5.5456,0;8.5799,6.8057,0;8.7497,5.8203,0;9.1575,6.3979,0;1.116,3.0774,0;.616,3.9434,0;4.0891,5.9486,0;4.5891,5.0826,0;7.1161,7.4909,0;1.6161,-1.2553,0;7.4383,6.9329,0;
Duplicates	DB12567_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p7.sdf