CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12260 (10010)

Formula C₂₁H₂₀FN₃O₄

MW 397.41

InChIKey GKGRZLGAQZPEHO-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.6909

PSA 95.41

MR 109.331

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.07365

PM7_Total_Energy_ev -5054.81871

PM7_Electronic_Energy_ev -37620.58415

PM7_Dipole_Debye 6.64395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 400.43

PM7_COSMO_Volue_cubic_ang 449.95

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.91434511236645

OPENEYE_Name 2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]-2-oxo-~{N}-(2-oxo-3~{H}-1,3-benzoxazol-6-yl)acetamide

SMILES c1cc(ccc1CC2CCN(CC2)C(=O)C(=O)Nc3ccc4c(c3)oc(=O)[nH]4)F

Canonical_SMILES Fc1ccc(cc1)CC1CCN(CC1)C(=O)C(=O)Nc1ccc2c(c1)oc(=O)[nH]2

InChI 1/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)/f/h23-24H

InChI_3D 1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)

AuxInfo 1/1/N:1,2,5,6,4,3,16,17,18,19,21,7,8,20,12,10,9,11,15,14,13,29,24,22,23,27,26,25,28/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s7d9;s5d6;;;s14;;;s16;s17;s16s17;s8s20;s9s13;s14s18s19;s10s15;d13;d14;d15;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s24;/rC:-5.491,-3.3637,0;-7.1226,-2.7735,0;.868,-.4978,0;;-5.833,-4.309,0;-7.4645,-3.7188,0;.868,1.5138,0;-6.1376,-2.6008,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-6.8214,-4.4913,0;3.2858,.5023,0;-2.5995,1.4981,0;-1.732,1.0007,0;-5.208,.9852,0;-4.3361,-.5147,0;-4.339,1.4904,0;-3.467,-.0096,0;-5.2022,-.0148,0;-5.7974,-1.6604,0;2.6938,-.3125,0;-3.4641,.9956,0;-.8675,1.5032,0;4.2858,.5024,0;-2.6025,2.4981,0;-1.7291,.0007,0;2.6938,1.3169,0;-7.1616,-5.4317,0;-4.9989,-3.2752,0;-7.4442,-2.3907,0;.8677,-.9978,0;-.4327,-.2506,0;-5.5097,-4.6904,0;-7.957,-3.8052,0;.868,2.0138,0;-5.7,.896,0;-5.3809,1.4544,0;-4.0139,-.8971,0;-4.6571,-.8981,0;-4.6623,1.8718,0;-4.0202,1.8756,0;-2.9746,.0768,0;-3.2956,-.4793,0;-5.6949,.0701,0;-6.2676,-1.4903,0;-5.3273,-1.8305,0;2.8483,-.788,0;-.869,2.0032,0;

Duplicates DB12260

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12260.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12260.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12260.sdf

Formula	C₂₁H₂₀FN₃O₄
MW	397.41
InChIKey	GKGRZLGAQZPEHO-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.6909
PSA	95.41
MR	109.331
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.07365
PM7_Total_Energy_ev	-5054.81871
PM7_Electronic_Energy_ev	-37620.58415
PM7_Dipole_Debye	6.64395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	400.43
PM7_COSMO_Volue_cubic_ang	449.95
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.91434511236645
OPENEYE_Name	2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]-2-oxo-~{N}-(2-oxo-3~{H}-1,3-benzoxazol-6-yl)acetamide
SMILES	c1cc(ccc1CC2CCN(CC2)C(=O)C(=O)Nc3ccc4c(c3)oc(=O)[nH]4)F
Canonical_SMILES	Fc1ccc(cc1)CC1CCN(CC1)C(=O)C(=O)Nc1ccc2c(c1)oc(=O)[nH]2
InChI	1/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)/f/h23-24H
InChI_3D	1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
AuxInfo	1/1/N:1,2,5,6,4,3,16,17,18,19,21,7,8,20,12,10,9,11,15,14,13,29,24,22,23,27,26,25,28/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s7d9;s5d6;;;s14;;;s16;s17;s16s17;s8s20;s9s13;s14s18s19;s10s15;d13;d14;d15;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s24;/rC:-5.491,-3.3637,0;-7.1226,-2.7735,0;.868,-.4978,0;;-5.833,-4.309,0;-7.4645,-3.7188,0;.868,1.5138,0;-6.1376,-2.6008,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-6.8214,-4.4913,0;3.2858,.5023,0;-2.5995,1.4981,0;-1.732,1.0007,0;-5.208,.9852,0;-4.3361,-.5147,0;-4.339,1.4904,0;-3.467,-.0096,0;-5.2022,-.0148,0;-5.7974,-1.6604,0;2.6938,-.3125,0;-3.4641,.9956,0;-.8675,1.5032,0;4.2858,.5024,0;-2.6025,2.4981,0;-1.7291,.0007,0;2.6938,1.3169,0;-7.1616,-5.4317,0;-4.9989,-3.2752,0;-7.4442,-2.3907,0;.8677,-.9978,0;-.4327,-.2506,0;-5.5097,-4.6904,0;-7.957,-3.8052,0;.868,2.0138,0;-5.7,.896,0;-5.3809,1.4544,0;-4.0139,-.8971,0;-4.6571,-.8981,0;-4.6623,1.8718,0;-4.0202,1.8756,0;-2.9746,.0768,0;-3.2956,-.4793,0;-5.6949,.0701,0;-6.2676,-1.4903,0;-5.3273,-1.8305,0;2.8483,-.788,0;-.869,2.0032,0;
Duplicates	DB12260
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12260.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12260.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12260.sdf