CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08499 (8105)

Formula C₂₁H₁₈FN₃O₆

MW 427.39

InChIKey DQXBKUVWJSZHSI-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 2.3198

PSA 130.67

MR 111.13

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.8941

PM7_Total_Energy_ev -5618.63808

PM7_Electronic_Energy_ev -47640.54832

PM7_Dipole_Debye 5.61144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -1.771

PM7_COSMO_Area_square_ang 357.27

PM7_COSMO_Volue_cubic_ang 480.48

PM7_Electron_Affinity_ev 1.771

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -5.4395

PM7_Electronigativity_ev 5.4395

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 4.03273275862069

OPENEYE_Name ~{N}-[3-(2-fluoroethoxy)phenyl]-~{N}'-(1,3,4-trioxo-6-isoquinolyl)butanediamide

SMILES c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O

Canonical_SMILES FCCOc1cccc(c1)NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O

InChI 1/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)/f/h23-25H

InChI_3D 1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)

AuxInfo 1/1/N:1,3,5,4,2,19,18,21,20,7,6,11,10,12,8,9,17,16,13,14,15,31,24,23,22,29,28,25,26,27,30/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s9;s8;s13;;;s16;s17s18;;s20;s14s15;s10s16;s11s17;d13;d14;d15;d16;d17;s12s20;s21;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-7.795,-1.5089,0;.8707,1.5185,0;-6.9275,-1.0114,0;0,1.0089,0;-7.795,-2.5141,0;.8707,-.4993,0;-6.06,-2.5141,0;1.7414,1.0089,0;1.7371,0,0;;-6.06,-1.5089,0;-6.9274,-3.0218,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-1.732,-.0025,0;-4.3279,-1.5063,0;-2.5973,-.5038,0;-3.4626,-1.0051,0;-7.7935,-4.5218,0;-8.6595,-5.0218,0;3.4848,1.0014,0;-.8653,-.5013,0;-5.1947,-1.0076,0;2.5983,-1.5053,0;2.6154,2.5125,0;4.3437,-.5122,0;-1.7335,.9975,0;-4.3265,-2.5063,0;-6.9274,-4.0218,0;-9.5255,-5.5218,0;-8.2276,-1.2583,0;.8707,2.0185,0;-6.9275,-.5114,0;-.4338,1.2576,0;-8.2287,-2.7628,0;.8712,-.9993,0;-5.6262,-2.7628,0;-2.848,-.0712,0;-2.3467,-.9365,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-7.5434,-4.9548,0;-8.0435,-4.0888,0;-8.4095,-5.4548,0;-8.9095,-4.5888,0;3.9191,1.2491,0;-.8646,-1.0013,0;-5.1954,-.5076,0;

Duplicates DB08499

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08499.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08499.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08499.sdf

Formula	C₂₁H₁₈FN₃O₆
MW	427.39
InChIKey	DQXBKUVWJSZHSI-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	2.3198
PSA	130.67
MR	111.13
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.8941
PM7_Total_Energy_ev	-5618.63808
PM7_Electronic_Energy_ev	-47640.54832
PM7_Dipole_Debye	5.61144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-1.771
PM7_COSMO_Area_square_ang	357.27
PM7_COSMO_Volue_cubic_ang	480.48
PM7_Electron_Affinity_ev	1.771
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-5.4395
PM7_Electronigativity_ev	5.4395
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	4.03273275862069
OPENEYE_Name	~{N}-[3-(2-fluoroethoxy)phenyl]-~{N}'-(1,3,4-trioxo-6-isoquinolyl)butanediamide
SMILES	c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O
Canonical_SMILES	FCCOc1cccc(c1)NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChI	1/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)/f/h23-25H
InChI_3D	1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
AuxInfo	1/1/N:1,3,5,4,2,19,18,21,20,7,6,11,10,12,8,9,17,16,13,14,15,31,24,23,22,29,28,25,26,27,30/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s9;s8;s13;;;s16;s17s18;;s20;s14s15;s10s16;s11s17;d13;d14;d15;d16;d17;s12s20;s21;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-7.795,-1.5089,0;.8707,1.5185,0;-6.9275,-1.0114,0;0,1.0089,0;-7.795,-2.5141,0;.8707,-.4993,0;-6.06,-2.5141,0;1.7414,1.0089,0;1.7371,0,0;;-6.06,-1.5089,0;-6.9274,-3.0218,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-1.732,-.0025,0;-4.3279,-1.5063,0;-2.5973,-.5038,0;-3.4626,-1.0051,0;-7.7935,-4.5218,0;-8.6595,-5.0218,0;3.4848,1.0014,0;-.8653,-.5013,0;-5.1947,-1.0076,0;2.5983,-1.5053,0;2.6154,2.5125,0;4.3437,-.5122,0;-1.7335,.9975,0;-4.3265,-2.5063,0;-6.9274,-4.0218,0;-9.5255,-5.5218,0;-8.2276,-1.2583,0;.8707,2.0185,0;-6.9275,-.5114,0;-.4338,1.2576,0;-8.2287,-2.7628,0;.8712,-.9993,0;-5.6262,-2.7628,0;-2.848,-.0712,0;-2.3467,-.9365,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-7.5434,-4.9548,0;-8.0435,-4.0888,0;-8.4095,-5.4548,0;-8.9095,-4.5888,0;3.9191,1.2491,0;-.8646,-1.0013,0;-5.1954,-.5076,0;
Duplicates	DB08499
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08499.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08499.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08499.sdf