CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06892_t1 (6218)

Formula C₁₅H₁₂F₃IN₂O₃

MW 452.18

InChIKey GQAZGSHVSAGDOJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.5697

PSA 70.59

MR 88.6267

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.82976

PM7_Total_Energy_ev -4880.51661

PM7_Electronic_Energy_ev -31727.28205

PM7_Dipole_Debye 2.86144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 354.02

PM7_COSMO_Volue_cubic_ang 390.98

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.377435545564354

OPENEYE_Name 3,4-difluoro-2-(2-fluoro-4-iodo-anilino)-~{N}-(2-hydroxyethoxy)benzamide

SMILES c1cc(cc(c1Nc2c(ccc(c2F)F)C(=O)NOCCO)F)I

Canonical_SMILES OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)I)F)F

InChI 1/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,20,22H,5-6H2,(H,21,23)/f/h21H

InChI_3D 1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,20,22H,5-6H2,(H,21,23)

AuxInfo 1/1/N:2,7,8,1,14,15,3,6,9,10,5,4,13,11,12,22,21,23,24,16,17,19,18,20/F:m/rA:36nCCCCCCCCCCCCCCCNNOOOFFFIHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;s8;d9;s9;d10s11;;s14;s4s11;s12;d12;s14;s15s17;s5;s10;s13;s6;s1;s2;s3;s7;s8;s14;s14;s15;s15;s16;s17;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;2.3786,-4.1303,0;3.2476,-3.6353,0;1.5126,-3.6302,0;3.2505,-2.6301,0;1.5155,-2.625,0;.6458,-4.1289,0;2.3845,-2.1199,0;-.2255,-7.6276,0;-.224,-6.6276,0;0,-1.75,0;.6443,-5.1289,0;-.2195,-3.6276,0;-.227,-8.6276,0;-.2225,-5.6276,0;1.7328,-.0038,0;4.1195,-2.1352,0;2.3875,-1.1199,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3771,-4.6303,0;3.6795,-3.8872,0;.2745,-7.6283,0;-.7255,-7.6268,0;-.724,-6.6268,0;.276,-6.6283,0;-.433,-2,0;1.0769,-5.3795,0;.2057,-8.8782,0;

Duplicates DB06892_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t1.sdf

Formula	C₁₅H₁₂F₃IN₂O₃
MW	452.18
InChIKey	GQAZGSHVSAGDOJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.5697
PSA	70.59
MR	88.6267
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.82976
PM7_Total_Energy_ev	-4880.51661
PM7_Electronic_Energy_ev	-31727.28205
PM7_Dipole_Debye	2.86144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	354.02
PM7_COSMO_Volue_cubic_ang	390.98
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.377435545564354
OPENEYE_Name	3,4-difluoro-2-(2-fluoro-4-iodo-anilino)-~{N}-(2-hydroxyethoxy)benzamide
SMILES	c1cc(cc(c1Nc2c(ccc(c2F)F)C(=O)NOCCO)F)I
Canonical_SMILES	OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)I)F)F
InChI	1/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,20,22H,5-6H2,(H,21,23)/f/h21H
InChI_3D	1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,20,22H,5-6H2,(H,21,23)
AuxInfo	1/1/N:2,7,8,1,14,15,3,6,9,10,5,4,13,11,12,22,21,23,24,16,17,19,18,20/F:m/rA:36nCCCCCCCCCCCCCCCNNOOOFFFIHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;s8;d9;s9;d10s11;;s14;s4s11;s12;d12;s14;s15s17;s5;s10;s13;s6;s1;s2;s3;s7;s8;s14;s14;s15;s15;s16;s17;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;2.3786,-4.1303,0;3.2476,-3.6353,0;1.5126,-3.6302,0;3.2505,-2.6301,0;1.5155,-2.625,0;.6458,-4.1289,0;2.3845,-2.1199,0;-.2255,-7.6276,0;-.224,-6.6276,0;0,-1.75,0;.6443,-5.1289,0;-.2195,-3.6276,0;-.227,-8.6276,0;-.2225,-5.6276,0;1.7328,-.0038,0;4.1195,-2.1352,0;2.3875,-1.1199,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3771,-4.6303,0;3.6795,-3.8872,0;.2745,-7.6283,0;-.7255,-7.6268,0;-.724,-6.6268,0;.276,-6.6283,0;-.433,-2,0;1.0769,-5.3795,0;.2057,-8.8782,0;
Duplicates	DB06892_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t1.sdf