CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12158 (9898)

Formula C₂₄H₂₅FN₄O₂

MW 420.49

InChIKey NPFDWHQSDBWQLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.2437

PSA 68.21

MR 119.934

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.32352

PM7_Total_Energy_ev -5085.634

PM7_Electronic_Energy_ev -46309.34075

PM7_Dipole_Debye 4.87422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 389.54

PM7_COSMO_Volue_cubic_ang 516

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.953296670776819

OPENEYE_Name [(2~{R},5~{R})-5-[(5-fluoro-2-pyridyl)oxymethyl]-2-methyl-1-piperidyl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone

SMILES c1cc(cc(c1c2ncccn2)C(=O)N3CC(CCC3C)COc4ccc(cn4)F)C

Canonical_SMILES Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ccc(cn1)F)c1ncccn1

InChI 1/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3

InChI_3D 1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1

AuxInfo 1/0/N:22,23,5,2,18,17,3,1,4,7,8,6,9,19,24,12,21,20,13,10,11,14,15,16,31,26,27,25,28,29,30/E:(10,11)(26,27)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s5;;s1;s6d10;s2d6;s3d9;s4;s10;s11;;s17;;s17s19;s18;s12;s21;s20;s9d14;s7d15;d8s15;s16s19s21;d16;s14s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:3.6291,7.1208,0;3.283,8.0645,0;;-.8675,.4975,0;4.0124,3.5308,0;1.6541,7.4671,0;4.6588,4.3005,0;3.0281,3.7076,0;.8675,1.5027,0;2.986,6.355,0;2.0002,6.5233,0;2.2937,8.2424,0;.8675,.4975,0;-.8675,1.5027,0;3.3303,5.4161,0;.8806,5.1784,0;-2.0861,5.6895,0;-1.4485,6.4599,0;-.7525,4.5795,0;-1.7431,4.7501,0;-.4579,6.2893,0;1.9494,9.1813,0;-.4682,8.0392,0;-1.7379,3.0001,0;0,2.0104,0;4.3209,5.2469,0;2.6839,4.6465,0;-.1049,5.3482,0;1.2263,4.24,0;-1.735,2.0001,0;1.7328,-.0038,0;4.1216,7.0345,0;3.6046,8.4474,0;0,-.5,0;-1.3001,.2469,0;4.1825,3.0606,0;1.1612,7.5512,0;5.1509,4.212,0;2.7066,3.3247,0;1.3012,1.7514,0;-2.5184,5.4382,0;-2.4094,6.071,0;-1.883,6.7074,0;-1.2798,6.9306,0;-.3195,4.3295,0;-.9226,4.1093,0;-2.2353,4.6623,0;.0338,6.38,0;2.4188,9.3535,0;1.48,9.0091,0;1.7772,9.6507,0;-.9682,8.0363,0;.0318,8.0422,0;-.4712,8.5392,0;-1.2379,3.0016,0;-2.2379,2.9987,0;

Duplicates DB12158

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12158.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12158.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12158.sdf

Formula	C₂₄H₂₅FN₄O₂
MW	420.49
InChIKey	NPFDWHQSDBWQLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.2437
PSA	68.21
MR	119.934
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.32352
PM7_Total_Energy_ev	-5085.634
PM7_Electronic_Energy_ev	-46309.34075
PM7_Dipole_Debye	4.87422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	389.54
PM7_COSMO_Volue_cubic_ang	516
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.953296670776819
OPENEYE_Name	[(2~{R},5~{R})-5-[(5-fluoro-2-pyridyl)oxymethyl]-2-methyl-1-piperidyl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
SMILES	c1cc(cc(c1c2ncccn2)C(=O)N3CC(CCC3C)COc4ccc(cn4)F)C
Canonical_SMILES	Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ccc(cn1)F)c1ncccn1
InChI	1/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3
InChI_3D	1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
AuxInfo	1/0/N:22,23,5,2,18,17,3,1,4,7,8,6,9,19,24,12,21,20,13,10,11,14,15,16,31,26,27,25,28,29,30/E:(10,11)(26,27)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s5;;s1;s6d10;s2d6;s3d9;s4;s10;s11;;s17;;s17s19;s18;s12;s21;s20;s9d14;s7d15;d8s15;s16s19s21;d16;s14s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:3.6291,7.1208,0;3.283,8.0645,0;;-.8675,.4975,0;4.0124,3.5308,0;1.6541,7.4671,0;4.6588,4.3005,0;3.0281,3.7076,0;.8675,1.5027,0;2.986,6.355,0;2.0002,6.5233,0;2.2937,8.2424,0;.8675,.4975,0;-.8675,1.5027,0;3.3303,5.4161,0;.8806,5.1784,0;-2.0861,5.6895,0;-1.4485,6.4599,0;-.7525,4.5795,0;-1.7431,4.7501,0;-.4579,6.2893,0;1.9494,9.1813,0;-.4682,8.0392,0;-1.7379,3.0001,0;0,2.0104,0;4.3209,5.2469,0;2.6839,4.6465,0;-.1049,5.3482,0;1.2263,4.24,0;-1.735,2.0001,0;1.7328,-.0038,0;4.1216,7.0345,0;3.6046,8.4474,0;0,-.5,0;-1.3001,.2469,0;4.1825,3.0606,0;1.1612,7.5512,0;5.1509,4.212,0;2.7066,3.3247,0;1.3012,1.7514,0;-2.5184,5.4382,0;-2.4094,6.071,0;-1.883,6.7074,0;-1.2798,6.9306,0;-.3195,4.3295,0;-.9226,4.1093,0;-2.2353,4.6623,0;.0338,6.38,0;2.4188,9.3535,0;1.48,9.0091,0;1.7772,9.6507,0;-.9682,8.0363,0;.0318,8.0422,0;-.4712,8.5392,0;-1.2379,3.0016,0;-2.2379,2.9987,0;
Duplicates	DB12158
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12158.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12158.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12158.sdf