CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17102_p0 (13339)

Formula C₂₁H₂₅FIN₃O₃

MW 513.35

InChIKey UPRRZQGAQRAODM-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.06

logP 4.2267

PSA 70.67

MR 119.75

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.31711

PM7_Total_Energy_ev -5050.10094

PM7_Electronic_Energy_ev -39197.94715

PM7_Dipole_Debye 3.40025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 454.4

PM7_COSMO_Volue_cubic_ang 515.32

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.1613012124022792

OPENEYE_Name ~{N}-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-iodo-2-methoxy-benzamide

SMILES c1cc(ccc1C(=O)Nc2cc(c(cc2I)C(=O)NCCN(CC)CC)OC)F

Canonical_SMILES CCN(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)/f/h24-25H

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)

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:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOFIHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.003,-4.0051,0;-1.738,-3,0;;-.875,-4.5051,0;-.866,-2.5,0;-1.7381,-4.0001,0;0,2.0104,0;.0059,-3,0;0,-1,0;-.8827,-6.2551,0;4.3134,-6.278,0;2.5946,-3.2704,0;-3.4701,-3.995,0;3.4496,-5.7742,0;2.5902,-4.2704,0;.8494,-6.2627,0;1.7176,-5.7666,0;-.866,-1.5,0;-.0189,-6.7589,0;2.5858,-5.2704,0;.866,-1.5,0;-1.7509,-6.7513,0;-2.6056,-4.4975,0;0,3.0104,0;.8734,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4286,-4.2577,0;-2.1707,-2.7494,0;4.0615,-6.7099,0;4.5653,-5.8461,0;4.7453,-6.5299,0;3.0946,-3.2726,0;2.0946,-3.2682,0;2.5968,-2.7704,0;-3.2188,-3.5627,0;-3.7214,-4.4272,0;-3.9024,-3.7437,0;3.7015,-5.3423,0;3.1977,-6.2061,0;2.0902,-4.2682,0;3.0902,-4.2726,0;.6013,-5.8286,0;1.0975,-6.6969,0;1.9657,-6.2007,0;1.4695,-5.3325,0;-1.299,-1.25,0;-.0211,-7.2589,0;

Duplicates DB17102_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p0.sdf

Formula	C₂₁H₂₅FIN₃O₃
MW	513.35
InChIKey	UPRRZQGAQRAODM-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.06
logP	4.2267
PSA	70.67
MR	119.75
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.31711
PM7_Total_Energy_ev	-5050.10094
PM7_Electronic_Energy_ev	-39197.94715
PM7_Dipole_Debye	3.40025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	454.4
PM7_COSMO_Volue_cubic_ang	515.32
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.1613012124022792
OPENEYE_Name	~{N}-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-iodo-2-methoxy-benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc(c(cc2I)C(=O)NCCN(CC)CC)OC)F
Canonical_SMILES	CCN(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)/f/h24-25H
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)
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:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOFIHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.003,-4.0051,0;-1.738,-3,0;;-.875,-4.5051,0;-.866,-2.5,0;-1.7381,-4.0001,0;0,2.0104,0;.0059,-3,0;0,-1,0;-.8827,-6.2551,0;4.3134,-6.278,0;2.5946,-3.2704,0;-3.4701,-3.995,0;3.4496,-5.7742,0;2.5902,-4.2704,0;.8494,-6.2627,0;1.7176,-5.7666,0;-.866,-1.5,0;-.0189,-6.7589,0;2.5858,-5.2704,0;.866,-1.5,0;-1.7509,-6.7513,0;-2.6056,-4.4975,0;0,3.0104,0;.8734,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4286,-4.2577,0;-2.1707,-2.7494,0;4.0615,-6.7099,0;4.5653,-5.8461,0;4.7453,-6.5299,0;3.0946,-3.2726,0;2.0946,-3.2682,0;2.5968,-2.7704,0;-3.2188,-3.5627,0;-3.7214,-4.4272,0;-3.9024,-3.7437,0;3.7015,-5.3423,0;3.1977,-6.2061,0;2.0902,-4.2682,0;3.0902,-4.2726,0;.6013,-5.8286,0;1.0975,-6.6969,0;1.9657,-6.2007,0;1.4695,-5.3325,0;-1.299,-1.25,0;-.0211,-7.2589,0;
Duplicates	DB17102_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17102_p0.sdf