CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13080_p7 (10843)

Formula C₂₂H₂₄FN₂O₂

MW 367.44

InChIKey RNRYULFRLCBRQS-AUVJECSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.4664

PSA 41.82

MR 110.475

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.24678

PM7_Total_Energy_ev -4448.10613

PM7_Electronic_Energy_ev -34220.8344

PM7_Dipole_Debye 7.35019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.76

PM7_LUMO_Energy_ev -4.184

PM7_COSMO_Area_square_ang 389.69

PM7_COSMO_Volue_cubic_ang 446.22

PM7_Electron_Affinity_ev 4.184

PM7_Ionization_Energy_ev 11.76

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -7.972

PM7_Electronigativity_ev 7.972

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 8.388699049630413

OPENEYE_Name 2-[[1-[2-(4-fluorophenyl)-2-oxo-ethyl]piperidin-1-ium-4-yl]methyl]isoindolin-1-one

SMILES c1ccc2c(c1)C(=O)N(C2)CC3CC[NH+](CC3)CC(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)C[N@@H+]1CC[C@H](CC1)CN1Cc2c(C1=O)cccc2

InChI 1/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2/p+1/fC22H24FN2O2/h24H/q+1

InChI_3D 1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2/p+1

AuxInfo 1/1/N:2,1,6,3,4,5,7,8,16,17,18,19,22,15,21,20,10,11,12,9,14,13,27,24,23,26,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;s11;;;s16;s17;s16s17;s14;s20;s13s15s22;s18s19s21;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4979,0;11.8298,-1.6387,0;10.3298,-2.5107,0;.868,1.5137,0;12.335,-2.5077,0;10.835,-3.3797,0;1.736,-.0013,0;10.8298,-1.6446,0;1.736,1.0058,0;11.8402,-3.3827,0;2.6938,-.3126,0;10.3272,-.7801,0;2.6938,1.3168,0;6.9742,.8481,0;5.8603,-.4822,0;7.7449,.2027,0;6.631,-1.1275,0;6.0358,.5024,0;9.3272,-.7831,0;4.2858,.5023,0;3.2858,.5022,0;7.5772,-.7883,0;3.0028,-1.2637,0;10.8246,.0874,0;12.3428,-4.2472,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;12.0778,-1.2046,0;9.8298,-2.5115,0;.868,2.0137,0;12.835,-2.5048,0;10.585,-3.8128,0;2.4905,1.7736,0;3.1268,1.5668,0;6.7229,1.2803,0;7.3566,1.1702,0;5.6103,-.9152,0;5.3906,-.3107,0;7.9936,.6365,0;8.2155,.0341,0;6.8797,-1.5612,0;6.2477,-1.4485,0;5.948,.9946,0;9.3287,-1.2831,0;9.3257,-.2831,0;4.2858,.0023,0;4.2858,1.0023,0;7.6635,-1.2808,0;

Duplicates DB13080_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p7.sdf

Formula	C₂₂H₂₄FN₂O₂
MW	367.44
InChIKey	RNRYULFRLCBRQS-AUVJECSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.4664
PSA	41.82
MR	110.475
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.24678
PM7_Total_Energy_ev	-4448.10613
PM7_Electronic_Energy_ev	-34220.8344
PM7_Dipole_Debye	7.35019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.76
PM7_LUMO_Energy_ev	-4.184
PM7_COSMO_Area_square_ang	389.69
PM7_COSMO_Volue_cubic_ang	446.22
PM7_Electron_Affinity_ev	4.184
PM7_Ionization_Energy_ev	11.76
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-7.972
PM7_Electronigativity_ev	7.972
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	8.388699049630413
OPENEYE_Name	2-[[1-[2-(4-fluorophenyl)-2-oxo-ethyl]piperidin-1-ium-4-yl]methyl]isoindolin-1-one
SMILES	c1ccc2c(c1)C(=O)N(C2)CC3CC[NH+](CC3)CC(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)C[N@@H+]1CC[C@H](CC1)CN1Cc2c(C1=O)cccc2
InChI	1/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2/p+1/fC22H24FN2O2/h24H/q+1
InChI_3D	1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2/p+1
AuxInfo	1/1/N:2,1,6,3,4,5,7,8,16,17,18,19,22,15,21,20,10,11,12,9,14,13,27,24,23,26,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;s11;;;s16;s17;s16s17;s14;s20;s13s15s22;s18s19s21;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;.868,-.4979,0;11.8298,-1.6387,0;10.3298,-2.5107,0;.868,1.5137,0;12.335,-2.5077,0;10.835,-3.3797,0;1.736,-.0013,0;10.8298,-1.6446,0;1.736,1.0058,0;11.8402,-3.3827,0;2.6938,-.3126,0;10.3272,-.7801,0;2.6938,1.3168,0;6.9742,.8481,0;5.8603,-.4822,0;7.7449,.2027,0;6.631,-1.1275,0;6.0358,.5024,0;9.3272,-.7831,0;4.2858,.5023,0;3.2858,.5022,0;7.5772,-.7883,0;3.0028,-1.2637,0;10.8246,.0874,0;12.3428,-4.2472,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;12.0778,-1.2046,0;9.8298,-2.5115,0;.868,2.0137,0;12.835,-2.5048,0;10.585,-3.8128,0;2.4905,1.7736,0;3.1268,1.5668,0;6.7229,1.2803,0;7.3566,1.1702,0;5.6103,-.9152,0;5.3906,-.3107,0;7.9936,.6365,0;8.2155,.0341,0;6.8797,-1.5612,0;6.2477,-1.4485,0;5.948,.9946,0;9.3287,-1.2831,0;9.3257,-.2831,0;4.2858,.0023,0;4.2858,1.0023,0;7.6635,-1.2808,0;
Duplicates	DB13080_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13080_p7.sdf