CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12567_p0 (10337)

Formula C₂₅H₃₃FN₄O

MW 424.56

InChIKey RZKDEGZIFSJVNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.5426

PSA 47.61

MR 134.346

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.62375

PM7_Total_Energy_ev -5021.79857

PM7_Electronic_Energy_ev -42605.47664

PM7_Dipole_Debye 4.78489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 464.77

PM7_COSMO_Volue_cubic_ang 536.91

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.0963904363974

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

SMILES c1cc(cc(c1)F)NC2CCN(CC2)C(=O)Cc3ccc(cc3)CN4CCNC(C4)C

Canonical_SMILES C[C@@H]1NCCN(C1)Cc1ccc(cc1)CC(=O)N1CC[C@H](CC1)Nc1cccc(c1)F

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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.9257,6.1856,0;.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;7.8408,6.6783,0;8.0106,5.6929,0;8.4184,6.2705,0;1.116,3.0774,0;.616,3.9434,0;4.0891,5.9486,0;4.5891,5.0826,0;7.3791,7.2707,0;1.6161,-1.2553,0;

Duplicates DB12567_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p0.sdf

Formula	C₂₅H₃₃FN₄O
MW	424.56
InChIKey	RZKDEGZIFSJVNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.5426
PSA	47.61
MR	134.346
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.62375
PM7_Total_Energy_ev	-5021.79857
PM7_Electronic_Energy_ev	-42605.47664
PM7_Dipole_Debye	4.78489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	464.77
PM7_COSMO_Volue_cubic_ang	536.91
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.0963904363974
OPENEYE_Name	1-[4-(3-fluoroanilino)-1-piperidyl]-2-[4-[[(1~{S},3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]ethanone
SMILES	c1cc(cc(c1)F)NC2CCN(CC2)C(=O)Cc3ccc(cc3)CN4CCNC(C4)C
Canonical_SMILES	C[C@@H]1NCCN(C1)Cc1ccc(cc1)CC(=O)N1CC[C@H](CC1)Nc1cccc(c1)F
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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.9257,6.1856,0;.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;7.8408,6.6783,0;8.0106,5.6929,0;8.4184,6.2705,0;1.116,3.0774,0;.616,3.9434,0;4.0891,5.9486,0;4.5891,5.0826,0;7.3791,7.2707,0;1.6161,-1.2553,0;
Duplicates	DB12567_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12567_p0.sdf