CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06892_t0 (6217)

Formula C₁₅H₁₂F₃IN₂O₃

MW 452.18

InChIKey BDLJJGJCIWWATJ-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 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.0653

PSA 70.92

MR 89.0705

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.96909

PM7_Total_Energy_ev -4879.57501

PM7_Electronic_Energy_ev -31759.60563

PM7_Dipole_Debye 3.45415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -1.831

PM7_COSMO_Area_square_ang 353.86

PM7_COSMO_Volue_cubic_ang 392.83

PM7_Electron_Affinity_ev 1.831

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 4.109650068775791

OPENEYE_Name (5~{S},6~{Z})-4,5-difluoro-6-(2-fluoro-4-iodo-phenyl)imino-~{N}-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide

SMILES c1cc(cc(c1N=C2C(=CC=C(C2F)F)C(=O)NOCCO)F)I

Canonical_SMILES OCCONC(=O)C1=CC=C([C@H](/C/1=Nc1ccc(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/h1-4,7,13,22H,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/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1

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:36cCCCCCCCCCCCCCCCNNOOOFFFIHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;d7;d8;s9;s9;s10s11;;s14;s4w11;s12;d12;s14;s15s17;s5;s10;s13;s6;s1;s2;s3;s7;s8;s13;s14;s14;s15;s15;s17;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1.7425,-3.7577,0;-2.6071,-3.2552,0;-.872,-3.2551,0;-2.61,-2.2552,0;-.866,-2.25,0;-.0074,-3.7577,0;-1.7395,-1.7526,0;.8483,-7.2602,0;.8512,-6.2602,0;0,-1.75,0;-.0104,-4.7577,0;.8601,-3.2602,0;.8453,-8.2602,0;.8542,-5.2602,0;1.7328,-.0038,0;-3.4767,-1.7564,0;-2.3838,-.9878,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7432,-4.2577,0;-3.0401,-3.5052,0;-1.4196,-1.3683,0;.3483,-7.2587,0;1.3483,-7.2617,0;1.3512,-6.2617,0;.3512,-6.2587,0;-.4441,-5.0064,0;.4116,-8.5089,0;

Duplicates DB06892_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t0.sdf

Formula	C₁₅H₁₂F₃IN₂O₃
MW	452.18
InChIKey	BDLJJGJCIWWATJ-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	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.0653
PSA	70.92
MR	89.0705
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.96909
PM7_Total_Energy_ev	-4879.57501
PM7_Electronic_Energy_ev	-31759.60563
PM7_Dipole_Debye	3.45415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-1.831
PM7_COSMO_Area_square_ang	353.86
PM7_COSMO_Volue_cubic_ang	392.83
PM7_Electron_Affinity_ev	1.831
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	4.109650068775791
OPENEYE_Name	(5~{S},6~{Z})-4,5-difluoro-6-(2-fluoro-4-iodo-phenyl)imino-~{N}-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
SMILES	c1cc(cc(c1N=C2C(=CC=C(C2F)F)C(=O)NOCCO)F)I
Canonical_SMILES	OCCONC(=O)C1=CC=C([C@H](/C/1=Nc1ccc(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/h1-4,7,13,22H,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/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1
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:36cCCCCCCCCCCCCCCCNNOOOFFFIHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;d7;d8;s9;s9;s10s11;;s14;s4w11;s12;d12;s14;s15s17;s5;s10;s13;s6;s1;s2;s3;s7;s8;s13;s14;s14;s15;s15;s17;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1.7425,-3.7577,0;-2.6071,-3.2552,0;-.872,-3.2551,0;-2.61,-2.2552,0;-.866,-2.25,0;-.0074,-3.7577,0;-1.7395,-1.7526,0;.8483,-7.2602,0;.8512,-6.2602,0;0,-1.75,0;-.0104,-4.7577,0;.8601,-3.2602,0;.8453,-8.2602,0;.8542,-5.2602,0;1.7328,-.0038,0;-3.4767,-1.7564,0;-2.3838,-.9878,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7432,-4.2577,0;-3.0401,-3.5052,0;-1.4196,-1.3683,0;.3483,-7.2587,0;1.3483,-7.2617,0;1.3512,-6.2617,0;.3512,-6.2587,0;-.4441,-5.0064,0;.4116,-8.5089,0;
Duplicates	DB06892_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06892_t0.sdf