CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6123_p7 (2699)

Formula C₂₂H₂₃FN₃O₃

MW 396.44

InChIKey FPCCSQOGAWCVBH-WGYGCOGANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.5759

PSA 76.37

MR 114.266

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.20118

PM7_Total_Energy_ev -4917.05502

PM7_Electronic_Energy_ev -38261.04883

PM7_Dipole_Debye 4.9361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.942

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 404.11

PM7_COSMO_Volue_cubic_ang 465.71

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 11.942

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -7.857

PM7_Electronigativity_ev 7.857

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 7.555991309669523

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

SMILES c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CC[NH+]3CCC(CC3)C(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](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)/p+1/fC22H23FN3O3/h24-25H/q+1

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)/p+1

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:52nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0056,0;.8679,-.4977,0;9.7819,-6.1432,0;8.0469,-6.1379,0;.8679,1.5135,0;9.7789,-7.1484,0;8.0439,-7.1431,0;1.7371,0,0;8.9159,-5.6431,0;1.7358,1.0056,0;8.9098,-7.6534,0;2.6038,-.4989,0;3.4735,1.0079,0;8.9189,-4.6431,0;6.421,-3.5907,0;8.0526,-3.0006,0;6.0791,-2.6454,0;7.7107,-2.0553,0;7.406,-3.7635,0;4.3408,-.4978,0;5.2068,-.9978,0;2.6012,1.5123,0;3.4748,.0023,0;6.7223,-1.8729,0;2.6037,-1.4989,0;4.3394,1.5082,0;9.7864,-4.1457,0;8.9068,-8.6534,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;10.2153,-5.8938,0;7.615,-5.886,0;.8679,2.0135,0;10.2119,-7.3984,0;7.6094,-7.3905,0;6.421,-4.0907,0;5.9285,-3.677,0;8.4863,-2.7519,0;8.3725,-3.3849,0;5.6461,-2.8954,0;5.757,-2.263,0;7.7137,-1.5553,0;8.2035,-1.9705,0;7.2345,-4.2332,0;4.0908,-.9308,0;4.5908,-.0648,0;5.4568,-.5648,0;4.9567,-1.4308,0;2.5998,2.0123,0;6.8951,-1.4038,0;

Duplicates ChEBI6123_p7;ChEBI183637_m1_p7;ChEBI183638

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6123_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6123_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6123_p7.sdf

Formula	C₂₂H₂₃FN₃O₃
MW	396.44
InChIKey	FPCCSQOGAWCVBH-WGYGCOGANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.5759
PSA	76.37
MR	114.266
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.20118
PM7_Total_Energy_ev	-4917.05502
PM7_Electronic_Energy_ev	-38261.04883
PM7_Dipole_Debye	4.9361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.942
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	404.11
PM7_COSMO_Volue_cubic_ang	465.71
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	11.942
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-7.857
PM7_Electronigativity_ev	7.857
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	7.555991309669523
OPENEYE_Name	3-[2-[4-(4-fluorobenzoyl)piperidin-1-ium-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione
SMILES	c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CC[NH+]3CCC(CC3)C(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CC[N@H+](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)/p+1/fC22H23FN3O3/h24-25H/q+1
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)/p+1
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:52nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;0,1.0056,0;.8679,-.4977,0;9.7819,-6.1432,0;8.0469,-6.1379,0;.8679,1.5135,0;9.7789,-7.1484,0;8.0439,-7.1431,0;1.7371,0,0;8.9159,-5.6431,0;1.7358,1.0056,0;8.9098,-7.6534,0;2.6038,-.4989,0;3.4735,1.0079,0;8.9189,-4.6431,0;6.421,-3.5907,0;8.0526,-3.0006,0;6.0791,-2.6454,0;7.7107,-2.0553,0;7.406,-3.7635,0;4.3408,-.4978,0;5.2068,-.9978,0;2.6012,1.5123,0;3.4748,.0023,0;6.7223,-1.8729,0;2.6037,-1.4989,0;4.3394,1.5082,0;9.7864,-4.1457,0;8.9068,-8.6534,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;10.2153,-5.8938,0;7.615,-5.886,0;.8679,2.0135,0;10.2119,-7.3984,0;7.6094,-7.3905,0;6.421,-4.0907,0;5.9285,-3.677,0;8.4863,-2.7519,0;8.3725,-3.3849,0;5.6461,-2.8954,0;5.757,-2.263,0;7.7137,-1.5553,0;8.2035,-1.9705,0;7.2345,-4.2332,0;4.0908,-.9308,0;4.5908,-.0648,0;5.4568,-.5648,0;4.9567,-1.4308,0;2.5998,2.0123,0;6.8951,-1.4038,0;
Duplicates	ChEBI6123_p7;ChEBI183637_m1_p7;ChEBI183638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6123_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6123_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6123_p7.sdf