CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07963 (7473)

Formula C₁₆H₁₂F₂INO₄

MW 447.18

InChIKey YZQVXOZCPWWABX-BDGWVKIONA-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 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.5374

PSA 86.63

MR 90.916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.94855

PM7_Total_Energy_ev -4649.67175

PM7_Electronic_Energy_ev -30302.24898

PM7_Dipole_Debye 3.95454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 343.31

PM7_COSMO_Volue_cubic_ang 387.68

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.959578284789644

OPENEYE_Name 3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-benzoyl]amino]propanoic acid

SMILES c1cc(cc(c1c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O)F)F

Canonical_SMILES OC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F

InChI 1/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)/f/h20-21H

InChI_3D 1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)

AuxInfo 1/1/N:2,1,15,16,3,4,5,7,10,6,8,11,12,14,9,13,22,23,24,17,19,21,20,18/E:(21,22)/F:2,1,15,16,3,4,5,7,10,6,8,11,12,14,9,13,22,23,24,17,21,19,20,18/rA:36nCCCCCCCCCCCCCCCCNOOOOFFIHHHHHHHHHHHH/rB:d1;;;;s1;d3s4s6;s3;d8;s2d5;s5d6;d4s9;s8;;s14;s15;s13s16;d13;d14;s9;s14;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s20;s21;/rC:-.8675,.4975,0;;-1.7394,3.0002,0;-2.6048,1.4962,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6047,3.5014,0;-3.4745,2.9975,0;.8675,.4975,0;0,2.0104,0;-3.4789,1.9924,0;-2.6048,4.5014,0;-3.471,8.0014,0;-3.4709,7.0014,0;-3.4709,6.0014,0;-3.4708,5.0014,0;-1.7388,5.0014,0;-2.605,8.5014,0;-4.3398,3.4987,0;-4.337,8.5013,0;1.7328,-.0038,0;0,3.0104,0;-4.3442,1.4911,0;-1.3001,.2469,0;0,-.5,0;-1.3068,3.2508,0;-2.6025,.9962,0;1.3012,1.7514,0;-2.9709,7.0014,0;-3.9709,7.0013,0;-2.9709,6.0014,0;-3.9709,6.0013,0;-3.9038,4.7513,0;-4.7732,3.2494,0;-4.3371,9.0013,0;

Duplicates DB07963

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07963.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07963.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07963.sdf

Formula	C₁₆H₁₂F₂INO₄
MW	447.18
InChIKey	YZQVXOZCPWWABX-BDGWVKIONA-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	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.5374
PSA	86.63
MR	90.916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.94855
PM7_Total_Energy_ev	-4649.67175
PM7_Electronic_Energy_ev	-30302.24898
PM7_Dipole_Debye	3.95454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	343.31
PM7_COSMO_Volue_cubic_ang	387.68
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.959578284789644
OPENEYE_Name	3-[[5-(2,4-difluorophenyl)-2-hydroxy-3-iodo-benzoyl]amino]propanoic acid
SMILES	c1cc(cc(c1c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O)F)F
Canonical_SMILES	OC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F
InChI	1/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)/f/h20-21H
InChI_3D	1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)
AuxInfo	1/1/N:2,1,15,16,3,4,5,7,10,6,8,11,12,14,9,13,22,23,24,17,19,21,20,18/E:(21,22)/F:2,1,15,16,3,4,5,7,10,6,8,11,12,14,9,13,22,23,24,17,21,19,20,18/rA:36nCCCCCCCCCCCCCCCCNOOOOFFIHHHHHHHHHHHH/rB:d1;;;;s1;d3s4s6;s3;d8;s2d5;s5d6;d4s9;s8;;s14;s15;s13s16;d13;d14;s9;s14;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s20;s21;/rC:-.8675,.4975,0;;-1.7394,3.0002,0;-2.6048,1.4962,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6047,3.5014,0;-3.4745,2.9975,0;.8675,.4975,0;0,2.0104,0;-3.4789,1.9924,0;-2.6048,4.5014,0;-3.471,8.0014,0;-3.4709,7.0014,0;-3.4709,6.0014,0;-3.4708,5.0014,0;-1.7388,5.0014,0;-2.605,8.5014,0;-4.3398,3.4987,0;-4.337,8.5013,0;1.7328,-.0038,0;0,3.0104,0;-4.3442,1.4911,0;-1.3001,.2469,0;0,-.5,0;-1.3068,3.2508,0;-2.6025,.9962,0;1.3012,1.7514,0;-2.9709,7.0014,0;-3.9709,7.0013,0;-2.9709,6.0014,0;-3.9709,6.0013,0;-3.9038,4.7513,0;-4.7732,3.2494,0;-4.3371,9.0013,0;
Duplicates	DB07963
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07963.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07963.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07963.sdf