CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12465_p0 (10226)

Formula C₂₂H₂₂FN₃O₃

MW 395.43

InChIKey FPCCSQOGAWCVBH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.3617

PSA 75.17

MR 113.303

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.74526

PM7_Total_Energy_ev -4909.67312

PM7_Electronic_Energy_ev -37804.00215

PM7_Dipole_Debye 6.50723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 402.39

PM7_COSMO_Volue_cubic_ang 462.12

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 3.048806454671893

OPENEYE_Name 3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1~{H}-quinazoline-2,4-dione

SMILES c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)cccc2

InChI 1/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/f/h24H

InChI_3D 1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,16,17,18,19,22,21,10,20,12,9,11,15,13,14,29,23,25,24,28,26,27/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;s10;;;s16;s17;s15s16s17;;s21;s11s14;s13s14s21;s18s19s22;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;/rC:;0,1.0056,0;.8679,-.4977,0;11.164,-2.7924,0;9.8337,-3.9062,0;.8679,1.5135,0;11.8093,-3.5631,0;10.4791,-4.6769,0;1.7371,0,0;10.1795,-2.9678,0;1.7358,1.0056,0;11.4701,-4.5093,0;2.6038,-.4989,0;3.4735,1.0079,0;9.5375,-2.2011,0;6.9491,-3.0057,0;7.8167,-1.5032,0;6.0786,-2.503,0;6.9462,-1.0005,0;7.8137,-2.5032,0;4.3408,-.4978,0;5.2068,-.9978,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-1.4979,0;2.6037,-1.4989,0;4.3394,1.5082,0;9.8805,-1.2618,0;12.1121,-5.276,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;11.3348,-2.3224,0;9.3411,-3.9918,0;.8679,2.0135,0;12.3015,-3.4753,0;10.3062,-5.1461,0;7.2712,-3.3881,0;6.6281,-3.389,0;7.9882,-1.0335,0;8.309,-1.591,0;5.9085,-2.9732,0;5.5859,-2.4181,0;6.6264,-.6162,0;7.2684,-.6182,0;7.9852,-2.9729,0;4.0908,-.9308,0;4.5908,-.0648,0;5.4568,-.5648,0;4.9567,-1.4308,0;2.5998,2.0123,0;

Duplicates DB12465_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12465_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12465_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12465_p0.sdf

Formula	C₂₂H₂₂FN₃O₃
MW	395.43
InChIKey	FPCCSQOGAWCVBH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.3617
PSA	75.17
MR	113.303
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.74526
PM7_Total_Energy_ev	-4909.67312
PM7_Electronic_Energy_ev	-37804.00215
PM7_Dipole_Debye	6.50723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	402.39
PM7_COSMO_Volue_cubic_ang	462.12
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	3.048806454671893
OPENEYE_Name	3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1~{H}-quinazoline-2,4-dione
SMILES	c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)cccc2
InChI	1/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/f/h24H
InChI_3D	1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,16,17,18,19,22,21,10,20,12,9,11,15,13,14,29,23,25,24,28,26,27/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;s10;;;s16;s17;s15s16s17;;s21;s11s14;s13s14s21;s18s19s22;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;/rC:;0,1.0056,0;.8679,-.4977,0;11.164,-2.7924,0;9.8337,-3.9062,0;.8679,1.5135,0;11.8093,-3.5631,0;10.4791,-4.6769,0;1.7371,0,0;10.1795,-2.9678,0;1.7358,1.0056,0;11.4701,-4.5093,0;2.6038,-.4989,0;3.4735,1.0079,0;9.5375,-2.2011,0;6.9491,-3.0057,0;7.8167,-1.5032,0;6.0786,-2.503,0;6.9462,-1.0005,0;7.8137,-2.5032,0;4.3408,-.4978,0;5.2068,-.9978,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-1.4979,0;2.6037,-1.4989,0;4.3394,1.5082,0;9.8805,-1.2618,0;12.1121,-5.276,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;11.3348,-2.3224,0;9.3411,-3.9918,0;.8679,2.0135,0;12.3015,-3.4753,0;10.3062,-5.1461,0;7.2712,-3.3881,0;6.6281,-3.389,0;7.9882,-1.0335,0;8.309,-1.591,0;5.9085,-2.9732,0;5.5859,-2.4181,0;6.6264,-.6162,0;7.2684,-.6182,0;7.9852,-2.9729,0;4.0908,-.9308,0;4.5908,-.0648,0;5.4568,-.5648,0;4.9567,-1.4308,0;2.5998,2.0123,0;
Duplicates	DB12465_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12465_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12465_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12465_p0.sdf