CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05171 (5360)

Formula C₂₅H₂₆FN₃O₂

MW 419.5

InChIKey PUOAETJYKQITMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.0333

PSA 47.36

MR 123.297

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.5281

PM7_Total_Energy_ev -5035.33533

PM7_Electronic_Energy_ev -41831.48751

PM7_Dipole_Debye 5.82992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 435.71

PM7_COSMO_Volue_cubic_ang 508.75

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.9615119311875695

OPENEYE_Name (3~{E})-1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylene]piperidin-2-one

SMILES c1cc(c(cc1C=C2C(=O)N(CCC2)C(c3ccc(cc3)F)C)OC)n4cc(nc4)C

Canonical_SMILES COc1cc(ccc1n1cnc(c1)C)/C=C/1CCCN(C1=O)[C@H](c1ccc(cc1)F)C

InChI 1/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3

InChI_3D 1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1

AuxInfo 1/0/N:22,23,24,20,19,1,2,3,5,6,4,21,18,7,8,9,15,25,10,11,16,14,12,13,17,31,26,27,28,29,30/E:(7,8)(9,10)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;s2d3;s4;s7d12;s5d6;d8;;s16;s10w16;s16;s19;s20;s15;;;s11s23;d9s15;s8s9s12;s17s21s25;d17;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:-2.5959,-1.5063,0;.8675,5.2579,0;-.8675,5.2579,0;-2.5988,-2.5063,0;.8675,6.2631,0;-.8675,6.2631,0;-.8608,-1.5064,0;-.9271,-5.3507,0;-2.5467,-5.3484,0;-1.7313,-1.0038,0;0,4.7604,0;-1.7283,-3.0089,0;-.8549,-2.5115,0;0,6.7708,0;-1.235,-6.3022,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;;.8675,.4975,0;.8675,1.5027,0;-.6473,-7.1113,0;-1,3.0104,0;.8772,-2.5115,0;0,3.0104,0;-2.2364,-6.3008,0;-1.7335,-4.7589,0;0,2.0104,0;-1.735,2.0001,0;.0111,-3.0115,0;0,7.7708,0;-3.029,-1.2563,0;1.3001,5.0073,0;-1.3002,5.0073,0;-3.0322,-2.7557,0;1.3012,6.5118,0;-1.3012,6.5118,0;-.4285,-1.2551,0;-.4513,-5.1971,0;-3.0222,-5.1939,0;-2.1662,.2456,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0518,-7.4051,0;-.2427,-6.8174,0;-.3534,-7.5158,0;-1,3.5104,0;-1,2.5104,0;-1.5,3.0104,0;.6272,-2.0785,0;1.1272,-2.9445,0;1.3102,-2.2615,0;.5,3.0104,0;

Duplicates DB05171

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05171.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05171.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05171.sdf

Formula	C₂₅H₂₆FN₃O₂
MW	419.5
InChIKey	PUOAETJYKQITMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.0333
PSA	47.36
MR	123.297
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.5281
PM7_Total_Energy_ev	-5035.33533
PM7_Electronic_Energy_ev	-41831.48751
PM7_Dipole_Debye	5.82992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	435.71
PM7_COSMO_Volue_cubic_ang	508.75
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.9615119311875695
OPENEYE_Name	(3~{E})-1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylene]piperidin-2-one
SMILES	c1cc(c(cc1C=C2C(=O)N(CCC2)C(c3ccc(cc3)F)C)OC)n4cc(nc4)C
Canonical_SMILES	COc1cc(ccc1n1cnc(c1)C)/C=C/1CCCN(C1=O)[C@H](c1ccc(cc1)F)C
InChI	1/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3
InChI_3D	1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
AuxInfo	1/0/N:22,23,24,20,19,1,2,3,5,6,4,21,18,7,8,9,15,25,10,11,16,14,12,13,17,31,26,27,28,29,30/E:(7,8)(9,10)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;s2d3;s4;s7d12;s5d6;d8;;s16;s10w16;s16;s19;s20;s15;;;s11s23;d9s15;s8s9s12;s17s21s25;d17;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:-2.5959,-1.5063,0;.8675,5.2579,0;-.8675,5.2579,0;-2.5988,-2.5063,0;.8675,6.2631,0;-.8675,6.2631,0;-.8608,-1.5064,0;-.9271,-5.3507,0;-2.5467,-5.3484,0;-1.7313,-1.0038,0;0,4.7604,0;-1.7283,-3.0089,0;-.8549,-2.5115,0;0,6.7708,0;-1.235,-6.3022,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;;.8675,.4975,0;.8675,1.5027,0;-.6473,-7.1113,0;-1,3.0104,0;.8772,-2.5115,0;0,3.0104,0;-2.2364,-6.3008,0;-1.7335,-4.7589,0;0,2.0104,0;-1.735,2.0001,0;.0111,-3.0115,0;0,7.7708,0;-3.029,-1.2563,0;1.3001,5.0073,0;-1.3002,5.0073,0;-3.0322,-2.7557,0;1.3012,6.5118,0;-1.3012,6.5118,0;-.4285,-1.2551,0;-.4513,-5.1971,0;-3.0222,-5.1939,0;-2.1662,.2456,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0518,-7.4051,0;-.2427,-6.8174,0;-.3534,-7.5158,0;-1,3.5104,0;-1,2.5104,0;-1.5,3.0104,0;.6272,-2.0785,0;1.1272,-2.9445,0;1.3102,-2.2615,0;.5,3.0104,0;
Duplicates	DB05171
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05171.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05171.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05171.sdf