CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17102_p7 (13340)

Formula C₂₁H₂₆FIN₃O₃

MW 514.36

InChIKey UPRRZQGAQRAODM-DSZFZAJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.06

logP 2.8096

PSA 71.87

MR 121.008

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.77145

PM7_Total_Energy_ev -5057.72766

PM7_Electronic_Energy_ev -39804.93528

PM7_Dipole_Debye 29.73385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.682

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 450.65

PM7_COSMO_Volue_cubic_ang 516.2

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 10.682

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -7.086

PM7_Electronigativity_ev 7.086

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 6.981562291434928

OPENEYE_Name diethyl-[2-[[4-[(4-fluorobenzoyl)amino]-5-iodo-2-methoxy-benzoyl]amino]ethyl]ammonium

SMILES c1cc(ccc1C(=O)Nc2cc(c(cc2I)C(=O)NCC[NH+](CC)CC)OC)F

Canonical_SMILES CC[NH+](CCNC(=O)c1cc(I)c(cc1OC)NC(=O)c1ccc(cc1)F)CC

InChI 1/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/p+1/fC21H26FIN3O3/h24-26H/q+1

InChI_3D 1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/p+1

AuxInfo 1/1/N:15,16,17,18,19,1,2,3,4,20,21,5,6,7,11,8,12,9,10,13,14,28,29,23,22,24,25,26,27/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNN+OOOFIHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;d6s8;s3d4;s5d9;s7;s8;;;;s15;s16;;s20;s9s13;s14s20;s18s19s21;d13;d14;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-4.7551,0;.006,-3.75,0;;-.8571,-5.2551,0;-.866,-3.25,0;.006,-4.7501,0;0,2.0104,0;-1.738,-3.75,0;0,-1.75,0;-.8527,-6.2551,0;-3.7033,-9.7677,0;-1.6945,-11.7589,0;1.7381,-4.745,0;-2.7033,-9.7633,0;-1.6989,-10.7589,0;-1.7121,-7.7589,0;-1.7077,-8.7589,0;-.866,-2.25,0;-1.7165,-6.7589,0;-1.7033,-9.7589,0;.866,-2.25,0;.0155,-6.7513,0;.8735,-5.2475,0;0,3.0104,0;-2.6055,-3.2526,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1606,-5.0077,0;.4386,-3.4994,0;-3.7055,-9.2677,0;-3.7011,-10.2677,0;-4.2033,-9.7699,0;-2.1945,-11.7611,0;-1.1945,-11.7567,0;-1.6923,-12.2589,0;1.4868,-4.3127,0;1.9894,-5.1772,0;2.1703,-4.4937,0;-2.7011,-10.2633,0;-2.7055,-9.2633,0;-1.1989,-10.7567,0;-2.1989,-10.7611,0;-1.2121,-7.7567,0;-2.2121,-7.7611,0;-2.2077,-8.7611,0;-1.2077,-8.7567,0;-1.299,-2,0;-2.1506,-6.5108,0;-1.2033,-9.7567,0;

Duplicates DB17102_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p7.sdf

Formula	C₂₁H₂₆FIN₃O₃
MW	514.36
InChIKey	UPRRZQGAQRAODM-DSZFZAJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.06
logP	2.8096
PSA	71.87
MR	121.008
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.77145
PM7_Total_Energy_ev	-5057.72766
PM7_Electronic_Energy_ev	-39804.93528
PM7_Dipole_Debye	29.73385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.682
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	450.65
PM7_COSMO_Volue_cubic_ang	516.2
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	10.682
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-7.086
PM7_Electronigativity_ev	7.086
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	6.981562291434928
OPENEYE_Name	diethyl-[2-[[4-[(4-fluorobenzoyl)amino]-5-iodo-2-methoxy-benzoyl]amino]ethyl]ammonium
SMILES	c1cc(ccc1C(=O)Nc2cc(c(cc2I)C(=O)NCC[NH+](CC)CC)OC)F
Canonical_SMILES	CC[NH+](CCNC(=O)c1cc(I)c(cc1OC)NC(=O)c1ccc(cc1)F)CC
InChI	1/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/p+1/fC21H26FIN3O3/h24-26H/q+1
InChI_3D	1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/p+1
AuxInfo	1/1/N:15,16,17,18,19,1,2,3,4,20,21,5,6,7,11,8,12,9,10,13,14,28,29,23,22,24,25,26,27/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNN+OOOFIHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;d6s8;s3d4;s5d9;s7;s8;;;;s15;s16;;s20;s9s13;s14s20;s18s19s21;d13;d14;s10s17;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7291,-4.7551,0;.006,-3.75,0;;-.8571,-5.2551,0;-.866,-3.25,0;.006,-4.7501,0;0,2.0104,0;-1.738,-3.75,0;0,-1.75,0;-.8527,-6.2551,0;-3.7033,-9.7677,0;-1.6945,-11.7589,0;1.7381,-4.745,0;-2.7033,-9.7633,0;-1.6989,-10.7589,0;-1.7121,-7.7589,0;-1.7077,-8.7589,0;-.866,-2.25,0;-1.7165,-6.7589,0;-1.7033,-9.7589,0;.866,-2.25,0;.0155,-6.7513,0;.8735,-5.2475,0;0,3.0104,0;-2.6055,-3.2526,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1606,-5.0077,0;.4386,-3.4994,0;-3.7055,-9.2677,0;-3.7011,-10.2677,0;-4.2033,-9.7699,0;-2.1945,-11.7611,0;-1.1945,-11.7567,0;-1.6923,-12.2589,0;1.4868,-4.3127,0;1.9894,-5.1772,0;2.1703,-4.4937,0;-2.7011,-10.2633,0;-2.7055,-9.2633,0;-1.1989,-10.7567,0;-2.1989,-10.7611,0;-1.2121,-7.7567,0;-2.2121,-7.7611,0;-2.2077,-8.7611,0;-1.2077,-8.7567,0;-1.299,-2,0;-2.1506,-6.5108,0;-1.2033,-9.7567,0;
Duplicates	DB17102_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p7.sdf