CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07101 (6461)

Formula C₁₆H₁₄F₃IN₂O₄

MW 482.2

InChIKey SUDAHWBOROXANE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.9306

PSA 90.82

MR 94.5955

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.12399

PM7_Total_Energy_ev -5325.71043

PM7_Electronic_Energy_ev -36235.73787

PM7_Dipole_Debye 1.94742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 378.88

PM7_COSMO_Volue_cubic_ang 427.69

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.4284590896867018

OPENEYE_Name ~{N}-[(2~{R})-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide

SMILES c1cc(c(c(c1C(=O)NOCC(CO)O)Nc2ccc(cc2F)I)F)F

Canonical_SMILES OC[C@H](CONC(=O)c1ccc(c(c1Nc1ccc(cc1F)I)F)F)O

InChI 1/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/f/h22H

InChI_3D 1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

AuxInfo 1/1/N:4,1,3,2,5,14,15,12,16,6,9,10,7,11,8,13,23,24,25,26,17,18,20,21,19,22/F:m/rA:40cCCCCCCCCCCCCCCCCNNOOOOFFFIHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s5d7;s8d9;s4d5;s6;;;s14s15;s7s8;s13;d13;s14;s16;s15s18;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s20;s21;/rC:;3.2597,4.6182,0;-.8675,.4975,0;3.2627,5.6234,0;1.5277,5.6285,0;.8675,.4975,0;2.3908,4.1232,0;.8675,1.5027,0;-.8675,1.5027,0;1.5248,4.6233,0;0,2.0104,0;2.3967,6.1336,0;1.7328,-.0038,0;2.5923,-4.505,0;2.5952,-2.505,0;2.5937,-3.505,0;2.3856,2.3732,0;1.7313,-1.0038,0;2.5995,.495,0;2.5908,-5.505,0;3.5937,-3.5065,0;2.5966,-1.505,0;-1.735,2.0001,0;.658,4.1246,0;0,3.0104,0;2.3997,7.1336,0;0,-.5,0;3.6917,4.3663,0;-1.3001,.2469,0;3.6972,5.8708,0;1.0947,5.8785,0;2.0923,-4.5043,0;3.0923,-4.5057,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.0937,-3.5043,0;2.8179,2.1219,0;1.298,-1.2531,0;2.1575,-5.7544,0;3.8431,-3.9398,0;

Duplicates DB07101

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07101.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07101.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07101.sdf

Formula	C₁₆H₁₄F₃IN₂O₄
MW	482.2
InChIKey	SUDAHWBOROXANE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.9306
PSA	90.82
MR	94.5955
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.12399
PM7_Total_Energy_ev	-5325.71043
PM7_Electronic_Energy_ev	-36235.73787
PM7_Dipole_Debye	1.94742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	378.88
PM7_COSMO_Volue_cubic_ang	427.69
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.4284590896867018
OPENEYE_Name	~{N}-[(2~{R})-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide
SMILES	c1cc(c(c(c1C(=O)NOCC(CO)O)Nc2ccc(cc2F)I)F)F
Canonical_SMILES	OC[C@H](CONC(=O)c1ccc(c(c1Nc1ccc(cc1F)I)F)F)O
InChI	1/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/f/h22H
InChI_3D	1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
AuxInfo	1/1/N:4,1,3,2,5,14,15,12,16,6,9,10,7,11,8,13,23,24,25,26,17,18,20,21,19,22/F:m/rA:40cCCCCCCCCCCCCCCCCNNOOOOFFFIHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d6;s3;s5d7;s8d9;s4d5;s6;;;s14s15;s7s8;s13;d13;s14;s16;s15s18;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s20;s21;/rC:;3.2597,4.6182,0;-.8675,.4975,0;3.2627,5.6234,0;1.5277,5.6285,0;.8675,.4975,0;2.3908,4.1232,0;.8675,1.5027,0;-.8675,1.5027,0;1.5248,4.6233,0;0,2.0104,0;2.3967,6.1336,0;1.7328,-.0038,0;2.5923,-4.505,0;2.5952,-2.505,0;2.5937,-3.505,0;2.3856,2.3732,0;1.7313,-1.0038,0;2.5995,.495,0;2.5908,-5.505,0;3.5937,-3.5065,0;2.5966,-1.505,0;-1.735,2.0001,0;.658,4.1246,0;0,3.0104,0;2.3997,7.1336,0;0,-.5,0;3.6917,4.3663,0;-1.3001,.2469,0;3.6972,5.8708,0;1.0947,5.8785,0;2.0923,-4.5043,0;3.0923,-4.5057,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.0937,-3.5043,0;2.8179,2.1219,0;1.298,-1.2531,0;2.1575,-5.7544,0;3.8431,-3.9398,0;
Duplicates	DB07101
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07101.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07101.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07101.sdf